data_T2_00001 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 14.8143 _cell_length_b 14.8143 _cell_length_c 14.8143 _cell_angle_alpha 97.1129 _cell_angle_beta 97.1129 _cell_angle_gamma 97.1129 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474624210 0.808038770 0.141248920 C2 C 0.519549590 0.760856720 0.064205300 C3 C 0.612180530 0.776001090 0.054273570 C4 C 0.639656860 0.725985010 -0.020833670 C5 C 0.718815220 0.662136680 -0.131011170 C6 C 0.397575300 0.852972640 0.094085440 C7 C 0.387624630 0.945596670 0.109274380 C8 C 0.312491270 0.973072240 0.059300640 C9 C 0.202278570 1.052231620 -0.004480430 C10 C 0.427455130 0.730994820 0.186183740 C11 C 0.442656540 0.721034080 0.278804530 C12 C 0.392688210 0.645896890 0.306279430 C13 C 0.328923700 0.535672210 0.385435250 C14 C 0.358673620 0.692100480 0.025314790 C15 C 0.456460650 0.697774570 0.001125550 C16 C 0.483849390 0.647683570 -0.074039180 C17 C 0.576421280 0.662756160 -0.084060060 C18 C 0.334485980 0.789890170 0.031005180 C19 C 0.259292290 0.817277750 -0.019039830 C20 C 0.249255540 0.909843450 -0.003926060 C21 C 0.364365820 0.667912190 0.123103490 C22 C 0.314324820 0.592716030 0.150490980 C23 C 0.329452740 0.582668160 0.243053220 H1 H 0.523630190 0.857037340 0.190243650 H2 H 0.660902210 0.824714910 0.102998120 H3 H 0.436350070 0.994312090 0.157993560 H4 H 0.491386230 0.769751650 0.327517460 H5 H 0.784986920 0.761260470 -0.021211160 H6 H 0.312091300 1.118391400 0.094635200 H7 H 0.428052470 0.645474810 0.451591520 H8 H 0.309671860 0.643101810 -0.023684050 H9 H 0.435123310 0.598959400 -0.122748970 H10 H 0.210569860 0.768555170 -0.067754880 H11 H 0.265606180 0.543995810 0.101769650 H12 H 0.601578010 0.577871040 -0.204593740 H13 H 0.128680820 0.935002000 -0.088746120 H14 H 0.244641940 0.462086350 0.268209150 O1 O 0.779989450 0.644335840 -0.174396880 O2 O 0.158866310 1.113401280 -0.022232190 O3 O 0.311182850 0.492251920 0.446602280 N1 N 0.724795330 0.724146430 -0.050836380 N2 N 0.282462620 1.058204110 0.057514790 N3 N 0.390909430 0.615863270 0.391409900 N4 N 0.626016260 0.625377860 -0.149601050 N5 N 0.183683780 0.959435700 -0.041250380 N6 N 0.292130540 0.517094560 0.292644800 #END data_T2_00002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0719 _cell_length_b 16.8331 _cell_length_c 10.3284 _cell_angle_alpha 90.0 _cell_angle_beta 39.5672 _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 0.160037750 0.686259640 0.429054810 C2 C 0.256712690 0.731862620 0.350438330 C3 C 0.293700800 0.806470680 0.259320130 C4 C 0.383331700 0.838018910 0.197947980 C5 C 0.525791560 0.915041490 0.071646390 C6 C 0.206209460 0.606020400 0.319921470 C7 C 0.200736140 0.574790930 0.203108670 C8 C 0.247885190 0.500475440 0.116059650 C9 C 0.311927840 0.382123880 -0.057599910 C10 C 0.081202510 0.668493420 0.653070170 C11 C -0.029368570 0.689822480 0.816386790 C12 C -0.087339200 0.668084750 1.009532980 C13 C -0.217302070 0.646774180 1.352999040 C14 C 0.253660540 0.609627000 0.482045550 C15 C 0.307652770 0.690166630 0.379270940 C16 C 0.397319920 0.721655630 0.317969210 C17 C 0.434390200 0.796226030 0.226847680 C18 C 0.257150030 0.564324120 0.348753940 C19 C 0.304356490 0.489975120 0.261758210 C20 C 0.298944050 0.458682370 0.144958810 C21 C 0.132143030 0.626797200 0.681902910 C22 C 0.074251280 0.605007020 0.875035670 C23 C -0.036280880 0.626291940 1.038432760 H1 H 0.120473360 0.718648370 0.406654790 H2 H 0.254348770 0.838672510 0.237074490 H3 H 0.161391800 0.606995250 0.180849440 H4 H -0.068703920 0.722029470 0.794111310 H5 H 0.424794200 0.953080520 0.062179520 H6 H 0.228991220 0.465189760 -0.056127920 H7 H -0.255501640 0.707493040 1.235256900 H8 H 0.293230950 0.577241630 0.504436490 H9 H 0.436651240 0.689453600 0.340258530 H10 H 0.343695350 0.457775490 0.284034170 H11 H 0.113599090 0.572809620 0.897295260 H12 H 0.572885010 0.831864150 0.145999960 H13 H 0.377080110 0.343972120 0.027695450 H14 H -0.107411330 0.586275050 1.319077000 O1 O 0.590364340 0.969115660 -0.006080650 O2 O 0.333178280 0.328299410 -0.161448820 O3 O -0.303164670 0.646557540 1.534695370 N1 N 0.440083710 0.909314130 0.104249340 N2 N 0.256946500 0.452952900 -0.006438160 N3 N -0.196247300 0.679576920 1.201492310 N4 N 0.519841130 0.844030290 0.149393130 N5 N 0.336704620 0.387669190 0.038704400 N6 N -0.116489350 0.614293230 1.246635500 #END data_T2_00003 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 24.608 _cell_length_b 24.608 _cell_length_c 24.608 _cell_angle_alpha 119.008 _cell_angle_beta 119.008 _cell_angle_gamma 119.008 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942558920 0.101195080 0.755951300 C2 C 0.872427540 -0.017251310 0.701044430 C3 C 0.974107860 0.047762830 0.821613730 C4 C 0.884886350 -0.082830810 0.744070400 C5 C 0.803577830 -0.238454440 0.687451710 C6 C 0.911173140 0.049952230 0.657412790 C7 C 1.045447490 0.171485780 0.741287770 C8 C 0.988818790 0.097423100 0.627037210 C9 C 0.967658210 0.046135410 0.502677650 C10 C 0.811786540 0.032894340 0.668343110 C11 C 0.862483320 0.140068290 0.761417770 C12 C 0.722257470 0.051640850 0.656373130 C13 C 0.546809090 -0.026161310 0.549004670 C14 C 0.602888600 -0.246822550 0.403454050 C15 C 0.687612530 -0.206608000 0.509250260 C16 C 0.598169550 -0.337413980 0.431478930 C17 C 0.699641650 -0.272627730 0.551830370 C18 C 0.726357030 -0.139405680 0.465617410 C19 C 0.669505230 -0.213695170 0.351148910 C20 C 0.803573870 -0.092374190 0.434796760 C21 C 0.626970220 -0.156463720 0.476547600 C22 C 0.486543280 -0.245110440 0.371281080 C23 C 0.537013130 -0.138155660 0.464133500 H1 H 1.086113410 0.248275430 0.904926830 H2 H 1.116836620 0.194005930 0.969737140 H3 H 1.188179060 0.317726840 0.889412520 H4 H 1.005218460 0.286307200 0.909544140 H5 H 1.069612260 0.050786410 0.957134360 H6 H 1.219824730 0.311332040 0.787971590 H7 H 0.834537710 0.245134300 0.830389870 H8 H 0.459335550 -0.393905210 0.254480030 H9 H 0.455429820 -0.483654720 0.283353970 H10 H 0.526768280 -0.359937900 0.203025270 H11 H 0.343809780 -0.391355400 0.223158650 H12 H 0.532326980 -0.499702340 0.399559700 H13 H 0.682538760 -0.239156170 0.230396140 H14 H 0.297252520 -0.305354050 0.272814290 O1 O 0.809825400 -0.271989040 0.709265520 O2 O 1.007115020 0.070223380 0.487079050 O3 O 0.501065420 -0.016727460 0.542796390 N1 N 0.943822470 -0.066419500 0.822119540 N2 N 1.084333790 0.177287030 0.663889420 N3 N 0.723950890 0.115378820 0.703559370 N4 N 0.654455340 -0.362897530 0.521825180 N5 N 0.794966800 -0.119191290 0.363595010 N6 N 0.434583460 -0.181099780 0.403264690 #END data_T2_00004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.8608 _cell_length_b 16.1231 _cell_length_c 34.4485 _cell_angle_alpha 23.6937 _cell_angle_beta 129.4042 _cell_angle_gamma 107.9436 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397013170 0.903041780 0.166981850 C2 C 0.190715070 1.307246030 -0.084616050 C3 C 0.184155130 1.313228790 -0.129239870 C4 C -0.020805420 1.716035230 -0.372283240 C5 C -0.312438540 2.286214210 -0.734217060 C6 C 0.513151590 0.904627810 0.221441830 C7 C 0.777781910 0.572005350 0.434218720 C8 C 0.844065750 0.636122410 0.448638720 C9 C 1.053017820 0.581217570 0.561871980 C10 C 0.245777340 0.980010040 0.122737960 C11 C 0.285514280 0.710867760 0.252448810 C12 C 0.126837450 0.838497710 0.183768950 C13 C -0.079406640 0.900826660 0.143622970 C14 C 0.044038210 1.608993770 -0.185993810 C15 C -0.001338820 1.691354810 -0.276670190 C16 C -0.206508370 2.094557810 -0.519903980 C17 C -0.213305950 2.101037110 -0.564783960 C18 C 0.321096610 1.288739140 0.029386440 C19 C 0.387114050 1.353343070 0.043550170 C20 C 0.651565250 1.021125060 0.256137720 C21 C 0.053721930 1.364121810 -0.069317720 C22 C -0.105150980 1.492200820 -0.138217310 C23 C -0.065662670 1.223498660 -0.008731320 H1 H 0.546187100 0.604695180 0.316153710 H2 H 0.332473400 1.016568580 0.019089680 H3 H 0.926098620 0.275358600 0.582539890 H4 H 0.433830040 0.414235810 0.400760850 H5 H 0.011759300 1.640831700 -0.393814430 H6 H 1.261840510 0.079884560 0.792769820 H7 H 0.225072100 0.372547480 0.409819780 H8 H -0.105140990 1.907355000 -0.335175510 H9 H -0.354840880 2.391200290 -0.668225750 H10 H 0.238780090 1.649998670 -0.104779760 H11 H -0.253485170 1.788870580 -0.286555730 H12 H -0.546570930 2.757495030 -0.952145510 H13 H 0.703512040 1.196543290 0.234441970 H14 H -0.333254620 1.489206750 -0.148508000 O1 O -0.420335930 2.494780900 -0.880936510 O2 O 1.221565600 0.444559400 0.677576440 O3 O -0.140180800 0.828982160 0.174575140 N1 N -0.085535280 1.837512180 -0.479755580 N2 N 1.083768780 0.377450560 0.630142030 N3 N 0.114052060 0.651131670 0.271991230 N4 N -0.386236580 2.438915940 -0.780457130 N5 N 0.783067400 0.978855630 0.329439760 N6 N -0.186650050 1.252537360 -0.028711460 #END data_T2_00005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.43 _cell_length_b 12.9582 _cell_length_c 23.4359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649901660 0.972133290 0.886202160 C2 C 0.698489630 0.962377540 0.938844260 C3 C 0.688148630 0.894452480 0.984121430 C4 C 0.738658700 0.897458920 1.028203160 C5 C 0.805306160 0.872051680 1.110092210 C6 C 0.625999700 1.085091690 0.883720590 C7 C 0.554688690 1.120379530 0.882643810 C8 C 0.544217810 1.226619810 0.880354760 C9 C 0.498324980 1.391725990 0.876657700 C10 C 0.699256890 0.955228440 0.834564180 C11 C 0.689560190 0.881294770 0.792168020 C12 C 0.740721140 0.878281190 0.748553060 C13 C 0.808577880 0.841745950 0.668587360 C14 C 0.758166940 1.098340360 0.884049830 C15 C 0.757396870 1.031046970 0.937673050 C16 C 0.807973850 1.034135150 0.981739200 C17 C 0.797702920 0.966287930 1.027029250 C18 C 0.684907270 1.153761640 0.882549440 C19 C 0.674515220 1.260063580 0.880261650 C20 C 0.603262040 1.295449170 0.879180930 C21 C 0.758164590 1.023898300 0.833393030 C22 C 0.809385940 1.020978220 0.789785890 C23 C 0.799765240 0.947110040 0.747379090 H1 H 0.604146250 0.918794230 0.887113780 H2 H 0.642656470 0.841414030 0.985020500 H3 H 0.509196280 1.067341740 0.883547360 H4 H 0.644067290 0.828258010 0.793076800 H5 H 0.711123270 0.786023330 1.092784380 H6 H 0.430081430 1.261785640 0.879068530 H7 H 0.714124670 0.758268320 0.688592540 H8 H 0.803923130 1.151678290 0.883142050 H9 H 0.853471030 1.087164310 0.980829530 H10 H 0.720012140 1.313093420 0.879356380 H11 H 0.854882220 1.074009570 0.788885700 H12 H 0.882375620 0.985655650 1.089379700 H13 H 0.601333540 1.461418540 0.875662550 H14 H 0.885376260 0.957902280 0.685187200 O1 O 0.825808150 0.839016030 1.155638100 O2 O 0.456678630 1.463897580 0.874929490 O3 O 0.829754750 0.802553610 0.624757230 N1 N 0.744645410 0.841729750 1.078685890 N2 N 0.481762760 1.286751920 0.878787420 N3 N 0.747438590 0.815792880 0.700610450 N4 N 0.836877240 0.949246160 1.076852110 N5 N 0.573994560 1.394268500 0.876954020 N6 N 0.839670590 0.923309350 0.698776940 #END data_T2_00006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1979 _cell_length_b 26.0939 _cell_length_c 12.5543 _cell_angle_alpha 90.0 _cell_angle_beta 110.3117 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.992728210 0.645560350 0.208881970 C2 C 0.979203380 0.618643530 0.314187740 C3 C 1.138308690 0.605348490 0.410719380 C4 C 1.094865470 0.580963980 0.497808460 C5 C 1.103125770 0.540790010 0.662661090 C6 C 0.886859710 0.610667470 0.108147050 C7 C 0.968307330 0.590657120 0.031393040 C8 C 0.847179430 0.559561350 -0.054846740 C9 C 0.712068280 0.507009310 -0.209879870 C10 C 0.865653130 0.693895490 0.192800300 C11 C 0.929290050 0.743867730 0.187273600 C12 C 0.790354130 0.782771180 0.172288700 C13 C 0.622379240 0.859408950 0.148769640 C14 C 0.632318550 0.625845950 0.192046020 C15 C 0.783103980 0.607916980 0.305027120 C16 C 0.739416580 0.583529180 0.392085720 C17 C 0.898310200 0.570212510 0.488626610 C18 C 0.690759120 0.599940750 0.098986360 C19 C 0.569411170 0.568837540 0.012759400 C20 C 0.650623790 0.548809720 -0.064028720 C21 C 0.669552400 0.683168830 0.183639710 C22 C 0.530396080 0.722048190 0.168639870 C23 C 0.593799250 0.772019760 0.163106830 H1 H 1.145049300 0.653891030 0.216000410 H2 H 1.289753040 0.613638180 0.417792450 H3 H 1.119756490 0.598943440 0.038470940 H4 H 1.080744840 0.752150010 0.194356780 H5 H 1.363614870 0.564402950 0.636921790 H6 H 1.005594500 0.533481090 -0.161898210 H7 H 0.923500260 0.856098360 0.166472850 H8 H 0.480002000 0.617513030 0.184933630 H9 H 0.587962870 0.575250350 0.385009920 H10 H 0.417962160 0.560555410 0.005688290 H11 H 0.378952180 0.713761960 0.161573420 H12 H 0.793524390 0.533219130 0.610290810 H13 H 0.435502160 0.502297990 -0.188531370 H14 H 0.353408220 0.824914420 0.139839340 O1 O 1.161959320 0.521573400 0.756233510 O2 O 0.691715480 0.480964750 -0.292971400 O3 O 0.583898350 0.904700160 0.138336890 N1 N 1.214892050 0.562828350 0.603435390 N2 N 0.880013630 0.533898390 -0.143760070 N3 N 0.803208610 0.835666820 0.163356150 N4 N 0.907856890 0.546033690 0.589092560 N5 N 0.572978720 0.517103440 -0.158102560 N6 N 0.496173370 0.818872000 0.149013770 #END data_T2_00007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.298 _cell_length_b 12.8152 _cell_length_c 23.4925 _cell_angle_alpha 90.0 _cell_angle_beta 152.0175 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241730900 0.897875590 0.737801690 C2 C 0.241938110 0.970184650 0.686301770 C3 C 0.190843450 0.970738670 0.567218630 C4 C 0.200649240 1.042912360 0.538143760 C5 C 0.192164730 1.144835830 0.445185770 C6 C 0.314893540 0.841604920 0.845466310 C7 C 0.325160050 0.734013100 0.860243590 C8 C 0.396340130 0.698020770 0.965064670 C9 C 0.501119110 0.600324520 1.119216520 C10 C 0.242457390 0.968982240 0.791171250 C11 C 0.191800530 0.968523830 0.760258740 C12 C 0.202038760 1.039695810 0.819370160 C13 C 0.194341990 1.139785260 0.889155740 C14 C 0.350090060 1.025297930 0.897977020 C15 C 0.300896460 1.039515240 0.773453470 C16 C 0.310772530 1.111766420 0.744496590 C17 C 0.259744630 1.112404190 0.625498020 C18 C 0.373852310 0.910935880 0.932618570 C19 C 0.445090340 0.875042430 1.037523220 C20 C 0.455435760 0.767512540 1.052419180 C21 C 0.301416130 1.038313370 0.878323480 C22 C 0.311730260 1.109552170 0.937537530 C23 C 0.261134010 1.109187500 0.906724260 H1 H 0.195935000 0.844024250 0.670104740 H2 H 0.145307080 0.917198140 0.499912780 H3 H 0.279623880 0.680472260 0.792933490 H4 H 0.146264700 0.914982260 0.692943920 H5 H 0.115230100 1.028575250 0.349997210 H6 H 0.398078390 0.530074020 0.967079690 H7 H 0.117217340 1.023962340 0.756437240 H8 H 0.395885130 1.079150720 0.965668960 H9 H 0.356304030 1.165315490 0.811806090 H10 H 0.490622040 0.928591160 1.104828630 H11 H 0.357262600 1.163099890 1.004838800 H12 H 0.286630890 1.230129950 0.603360150 H13 H 0.569479610 0.731628200 1.220444550 H14 H 0.288619150 1.225515620 1.009802300 O1 O 0.171162030 1.181933740 0.369731350 O2 O 0.542664450 0.527185740 1.180235200 O3 O 0.173767560 1.175882810 0.903558540 N1 N 0.160909220 1.064241020 0.430500360 N2 N 0.425481640 0.597950020 1.007702480 N3 N 0.162782300 1.059901080 0.810699060 N4 N 0.253220950 1.172792860 0.566954760 N5 N 0.517793480 0.706501810 1.144156640 N6 N 0.255094090 1.168453180 0.947153270 #END data_T2_00008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.895 _cell_length_b 14.8748 _cell_length_c 14.8651 _cell_angle_alpha 56.4849 _cell_angle_beta 124.0014 _cell_angle_gamma 76.0645 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.710496090 0.921557810 0.369993970 C2 C 0.660265780 0.843345470 0.348738080 C3 C 0.455745180 0.939876470 0.168546060 C4 C 0.444033480 0.843563500 0.181180520 C5 C 0.338216510 0.750002660 0.120315880 C6 C 0.798131300 0.843345670 0.547210840 C7 C 0.709543770 0.939877220 0.533940810 C8 C 0.813809390 0.843561630 0.713540660 C9 C 0.922044990 0.750000380 0.960811850 C10 C 0.907739520 0.843345500 0.448665560 C11 C 0.911282930 0.939875860 0.352490130 C12 C 1.107691530 0.843560790 0.449153090 C13 C 1.385980880 0.749999830 0.543350980 C14 C 1.053608220 0.578443800 0.713107270 C15 C 0.846953710 0.656656790 0.535426530 C16 C 0.835492940 0.560126830 0.548294980 C17 C 0.631155400 0.656440810 0.368302910 C18 C 0.984820250 0.656655790 0.733900510 C19 C 1.089295280 0.560123590 0.913693510 C20 C 1.000931490 0.656438530 0.900663580 C21 C 1.094428660 0.656655490 0.635355240 C22 C 1.291032300 0.560124360 0.732240910 C23 C 1.294813150 0.656438510 0.636275100 H1 H 0.565483000 1.066566950 0.224982410 H2 H 0.311577230 1.084057730 0.024365500 H3 H 0.565365170 1.084058490 0.389756340 H4 H 0.767091860 1.084057270 0.208301350 H5 H 0.112806930 1.021368680 -0.115456470 H6 H 0.647317380 1.021366730 0.654024890 H7 H 1.072020970 1.021365840 0.271814610 H8 H 1.198612110 0.433434670 0.858113550 H9 H 0.979685600 0.415945550 0.692475860 H10 H 1.233477500 0.415942310 1.057870610 H11 H 1.435202670 0.415942950 0.876414540 H12 H 0.655536640 0.478636340 0.427274860 H13 H 1.190050490 0.478634130 1.196758400 H14 H 1.614752760 0.478633100 0.814548760 O1 O 0.228113760 0.750002790 0.035036840 O2 O 0.930174670 0.749999990 1.045706200 O3 O 1.487981160 0.749999300 0.543684060 N1 N 0.270204690 0.896152660 0.034677170 N2 N 0.770158710 0.896150610 0.754431610 N3 N 1.167441580 0.896150030 0.396953690 N4 N 0.562504250 0.603851990 0.326977380 N5 N 1.062457520 0.603849790 1.046731720 N6 N 1.459740860 0.603848950 0.689253910 #END data_T2_00009 loop_ _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 7.5445 _cell_length_b 12.6983 _cell_length_c 22.4234 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421009930 0.000492220 0.918019460 C2 C 0.343046470 -0.107527880 0.903064290 C3 C 0.439268790 -0.198371660 0.890506540 C4 C 0.343262600 -0.289236920 0.877940130 C5 C 0.249999230 -0.456931430 0.854737730 C6 C 0.343047700 0.077386130 0.872526970 C7 C 0.439271410 0.142057180 0.834278070 C8 C 0.343263460 0.206747590 0.796021000 C9 C 0.250001270 0.326140800 0.725414250 C10 C 0.343047660 0.031619070 0.978475530 C11 C 0.439270310 0.057764480 1.029318720 C12 C 0.343263000 0.083910420 1.080175880 C13 C 0.250001290 0.132160090 1.174038160 C14 C 0.078990970 0.000492450 0.918019450 C15 C 0.156953620 -0.107527570 0.903064350 C16 C 0.060731120 -0.198371300 0.890506610 C17 C 0.156737120 -0.289236670 0.877940220 C18 C 0.156953630 0.077386410 0.872526940 C19 C 0.060729770 0.142057320 0.834278120 C20 C 0.156737560 0.206747900 0.796020900 C21 C 0.156953470 0.031619270 0.978475580 C22 C 0.060730780 0.057764760 1.029318650 C23 C 0.156737900 0.083910720 1.080176010 H1 H 0.565556260 0.000488840 0.918018420 H2 H 0.582989890 -0.198368220 0.890512720 H3 H 0.582992520 0.142054940 0.834280800 H4 H 0.582991560 0.057755900 1.029317280 H5 H 0.520499440 -0.418279860 0.860086070 H6 H 0.520501460 0.298632390 0.741694640 H7 H 0.520501100 0.121016310 1.152407290 H8 H -0.065555370 0.000489460 0.918018480 H9 H -0.082990000 -0.198368130 0.890512860 H10 H -0.082991350 0.142054960 0.834280970 H11 H -0.082990460 0.057756610 1.029317210 H12 H -0.020500760 -0.418279310 0.860086190 H13 H -0.020499020 0.298635190 0.741695360 H14 H -0.020499520 0.121019090 1.152407040 O1 O 0.249998740 -0.549537990 0.841924710 O2 O 0.250001130 0.392087790 0.686430640 O3 O 0.250001140 0.158787090 1.225874860 N1 N 0.395683240 -0.391217900 0.863835670 N2 N 0.395684890 0.279360750 0.753087880 N3 N 0.395684790 0.113254070 1.137255100 N4 N 0.104315430 -0.391217480 0.863835850 N5 N 0.104316950 0.279360750 0.753087720 N6 N 0.104316600 0.113254040 1.137255120 #END data_T2_00010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 7.1758 _cell_length_b 26.2625 _cell_length_c 12.2047 _cell_angle_alpha 90.0 _cell_angle_beta 75.7017 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341115960 0.353105720 0.623711500 C2 C 0.345257910 0.387939170 0.723533570 C3 C 0.185487400 0.407644140 0.800768750 C4 C 0.219675190 0.438735460 0.886012860 C5 C 0.198086300 0.491157510 1.039835980 C6 C 0.460286550 0.379902580 0.518235600 C7 C 0.397254080 0.392855570 0.422806450 C8 C 0.528210140 0.417187700 0.335346160 C9 C 0.685210760 0.457127690 0.170439030 C10 C 0.453817940 0.305310030 0.639096810 C11 C 0.385320610 0.255545160 0.645339710 C12 C 0.510802630 0.217145340 0.659585850 C13 C 0.657697160 0.141308420 0.682393780 C14 C 0.686241440 0.373346100 0.637933980 C15 C 0.533041170 0.398951910 0.731271900 C16 C 0.567463380 0.430045580 0.816509780 C17 C 0.407894980 0.449773780 0.893769260 C18 C 0.648070990 0.390915450 0.525973940 C19 C 0.779233930 0.415257300 0.438547850 C20 C 0.716430330 0.428226170 0.343102380 C21 C 0.641602470 0.316322860 0.646835300 C22 C 0.767298380 0.277946830 0.661080810 C23 C 0.699022060 0.228183610 0.667342210 H1 H 0.195254310 0.344552970 0.617703220 H2 H 0.040464590 0.399133420 0.794793140 H3 H 0.252226750 0.384348520 0.416834030 H4 H 0.240288050 0.247042460 0.639370620 H5 H -0.048203310 0.464338620 0.994027180 H6 H 0.397766260 0.433179380 0.198087690 H7 H 0.372559760 0.144053440 0.666807070 H8 H 0.832098430 0.381901490 0.643947160 H9 H 0.712493320 0.438545460 0.822487680 H10 H 0.924259460 0.423760780 0.444528820 H11 H 0.912319280 0.286454660 0.667064480 H12 H 0.497710910 0.496354390 1.016524020 H13 H 0.943682370 0.465194320 0.220582740 H14 H 0.918475770 0.176069150 0.689301420 O1 O 0.134193780 0.517058720 1.122640680 O2 O 0.719952650 0.476127520 0.077221660 O3 O 0.686836100 0.096381820 0.692867350 N1 N 0.096418880 0.464152020 0.975023810 N2 N 0.513564160 0.435012780 0.230519770 N3 N 0.490006090 0.164568700 0.668915150 N4 N 0.390433350 0.481394730 0.987139920 N5 N 0.807578410 0.452255820 0.242636080 N6 N 0.784020620 0.181811620 0.681031650 #END data_T2_00011 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 15.2577 _cell_length_b 7.3211 _cell_length_c 23.4184 _cell_angle_alpha 90.0 _cell_angle_beta 117.714 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724825090 0.926229720 0.970899030 C2 C 0.787986460 0.845887330 0.941989290 C3 C 0.841124610 0.945047280 0.917697180 C4 C 0.894269600 0.846111310 0.893393150 C5 C 0.992338920 0.750002410 0.848528030 C6 C 0.621099200 0.845887480 0.931952960 C7 C 0.533873910 0.945047980 0.899210730 C8 C 0.446626170 0.846109270 0.866462040 C9 C 0.285601740 0.749999890 0.806021720 C10 C 0.765398210 0.845887400 1.038763680 C11 C 0.799543180 0.945046720 1.095833660 C12 C 0.833702620 0.846108610 1.152918390 C13 C 0.896751360 0.749999640 1.258273730 C14 C 0.724825330 0.573771260 0.970898820 C15 C 0.787986520 0.654114310 0.941989270 C16 C 0.841124880 0.554955430 0.917697040 C17 C 0.894269730 0.653892460 0.893393140 C18 C 0.621099190 0.654113240 0.931952830 C19 C 0.533874310 0.554952020 0.899210540 C20 C 0.446626070 0.653890010 0.866461850 C21 C 0.765398350 0.654113010 1.038763630 C22 C 0.799543360 0.554952950 1.095833370 C23 C 0.833702770 0.653890180 1.152918440 H1 H 0.724826290 1.075188080 0.970897610 H2 H 0.841128380 1.093155220 0.917704230 H3 H 0.533878240 1.093155920 0.899213450 H4 H 0.799547760 1.093154800 1.095831200 H5 H 0.969735310 1.028758870 0.858869570 H6 H 0.322714800 1.028756730 0.819960660 H7 H 0.882239140 1.028756110 1.233991460 H8 H 0.724826660 0.424812890 0.970897330 H9 H 0.841129280 0.406847490 0.917703950 H10 H 0.533879200 0.406844080 0.899213190 H11 H 0.799548000 0.406844870 1.095830760 H12 H 0.969735690 0.471245600 0.858869390 H13 H 0.322714180 0.471243190 0.819961410 H14 H 0.882237500 0.471242430 1.233991170 O1 O 1.046496200 0.750002540 0.823752190 O2 O 0.196676520 0.749999460 0.772654570 O3 O 0.931585050 0.749999140 1.316455300 N1 N 0.953914910 0.900132700 0.866115250 N2 N 0.348702660 0.900130440 0.829712600 N3 N 0.872041850 0.900130120 1.216987080 N4 N 0.953915140 0.599871420 0.866115280 N5 N 0.348702840 0.599869020 0.829712240 N6 N 0.872042260 0.599868430 1.216986910 #END data_T2_00012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1306 _cell_length_b 74.9404 _cell_length_c 12.4258 _cell_angle_alpha 148.7784 _cell_angle_beta 73.3255 _cell_angle_gamma 131.7636 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013878190 0.173382180 0.037715020 C2 C 0.003764190 0.143119580 -0.200755130 C3 C -0.175820200 0.117689680 -0.401223210 C4 C -0.152064610 0.092247650 -0.601763900 C5 C -0.197070900 0.045282310 -0.971912380 C6 C -0.136065950 0.135375820 -0.029508380 C7 C -0.433296930 0.103423870 -0.085993600 C8 C -0.527176940 0.071465780 -0.142482970 C9 C -0.789242020 0.012484530 -0.246736340 C10 C 0.421447930 0.241660060 0.343443800 C11 C 0.593026340 0.299077130 0.600508710 C12 C 0.968069250 0.356509030 0.857632310 C13 C 1.571447440 0.462504980 1.332172920 C14 C 0.375753620 0.173382070 0.037713330 C15 C 0.200661340 0.143119610 -0.200755480 C16 C 0.224694500 0.117689650 -0.401224600 C17 C 0.045290420 0.092247710 -0.601764230 C18 C 0.060831930 0.135375750 -0.029509190 C19 C -0.032778160 0.103423800 -0.085995420 C20 C -0.329822470 0.071465640 -0.142484020 C21 C 0.618346420 0.241660070 0.343443240 C22 C 0.993542270 0.299076950 0.600506630 C23 C 1.165424050 0.356509120 0.857632200 H1 H -0.139065950 0.173380680 0.037706000 H2 H -0.327852010 0.117696750 -0.401190660 H3 H -0.585347760 0.103426530 -0.085984830 H4 H 0.440952420 0.299074510 0.600489560 H5 H -0.450155430 0.056107840 -0.886594110 H6 H -0.992264750 0.026087230 -0.222662070 H7 H 1.168930140 0.438074700 1.222775210 H8 H 0.528686330 0.173380580 0.037703530 H9 H 0.376793200 0.117696660 -0.401193900 H10 H 0.119301790 0.103426450 -0.085988070 H11 H 1.145598900 0.299074300 0.600486480 H12 H 0.122254120 0.056107840 -0.886595950 H13 H -0.419851370 0.026088180 -0.222657650 H14 H 1.741338390 0.438074590 1.222775440 O1 O -0.276416860 0.019346620 -1.176319930 O2 O -0.988412300 -0.020076700 -0.304252370 O3 O 1.850173610 0.521040070 1.594212860 N1 N -0.294877510 0.063692500 -0.826839380 N2 N -0.801992510 0.035603690 -0.205850330 N3 N 1.219521970 0.420967260 1.146212610 N4 N 0.013407090 0.063692620 -0.826839710 N5 N -0.493709560 0.035603410 -0.205852720 N6 N 1.527806200 0.420967180 1.146210930 #END data_T2_00013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.2378 _cell_length_b 48.1415 _cell_length_c 12.3017 _cell_angle_alpha 148.7774 _cell_angle_beta 72.892 _cell_angle_gamma 121.7491 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.967698110 0.178143160 0.455086090 C2 C 0.918003350 0.136333840 0.424345610 C3 C 0.707553320 0.101160020 0.398425710 C4 C 0.697456270 0.065981260 0.372519070 C5 C 0.591352600 0.001065190 0.324745440 C6 C 1.175327300 0.245479380 0.673716130 C7 C 1.181294570 0.302104180 0.857550950 C8 C 1.387670700 0.358743300 1.041428740 C9 C 1.681071610 0.463276600 1.380792560 C10 C 1.053560340 0.152610460 0.267166870 C11 C 0.957082940 0.131122560 0.109103700 C12 C 1.060975190 0.109625140 -0.049008570 C13 C 1.165225140 0.069946960 -0.340825490 C14 C 1.324213100 0.178142530 0.455085340 C15 C 1.111983710 0.136333530 0.424345120 C16 C 1.102134900 0.101159290 0.398424690 C17 C 0.891887510 0.065980900 0.372518430 C18 C 1.369308930 0.245479110 0.673715940 C19 C 1.575880030 0.302103360 0.857549820 C20 C 1.582102510 0.358743100 1.041428800 C21 C 1.247541940 0.152610100 0.267166320 C22 C 1.351666430 0.131121890 0.109103090 C23 C 1.255406040 0.109624780 -0.049009310 H1 H 0.817021740 0.178142570 0.455087540 H2 H 0.557741720 0.101157870 0.398407090 H3 H 1.031477640 0.302101600 0.857540040 H4 H 0.807260150 0.131119730 0.109102540 H5 H 0.356250360 0.016027810 0.335755750 H6 H 1.353897930 0.439184170 1.302559560 H7 H 0.881607750 0.079079730 -0.273593490 H8 H 1.474882410 0.178141410 0.455086020 H9 H 1.251947720 0.101156310 0.398404790 H10 H 1.725687690 0.302100000 0.857537600 H11 H 1.501469280 0.131118610 0.109101410 H12 H 0.920180280 0.016026780 0.335754220 H13 H 1.917830680 0.439183790 1.302557620 H14 H 1.445541210 0.079080030 -0.273591980 O1 O 0.479073000 -0.034783630 0.298362860 O2 O 1.789425860 0.521005020 1.568184230 O3 O 1.169085510 0.048024890 -0.502000140 N1 N 0.519164540 0.026499890 0.343446390 N2 N 1.452339670 0.422313200 1.247794030 N3 N 1.010612930 0.085497490 -0.226465270 N4 N 0.822881770 0.026499330 0.343445310 N5 N 1.756056690 0.422312660 1.247793770 N6 N 1.314330060 0.085496790 -0.226466230 #END data_T2_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 7.1286 _cell_length_b 23.8147 _cell_length_c 46.4965 _cell_angle_alpha 90.0 _cell_angle_beta 62.6164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421023000 0.640064810 0.586656370 C2 C 0.384035940 0.586926900 0.571481200 C3 C 0.524129500 0.542234690 0.558729460 C4 C 0.460794970 0.497532850 0.545971510 C5 C 0.432742290 0.415036570 0.522420730 C6 C 0.395369350 0.689423000 0.567703540 C7 C 0.545009030 0.730933030 0.551770030 C8 C 0.491208200 0.772454580 0.535833300 C9 C 0.480740440 0.849087030 0.506420870 C10 C 0.236113440 0.643842850 0.620788650 C11 C 0.251841880 0.647003670 0.649491700 C12 C 0.064100230 0.650161650 0.678202000 C13 C -0.193568020 0.655987320 0.731189630 C14 C 0.059045070 0.640064520 0.586656030 C15 C 0.187083240 0.586926820 0.571481050 C16 C 0.123501610 0.542234390 0.558729140 C17 C 0.263384330 0.497532720 0.545971390 C18 C 0.198415550 0.689422930 0.567703350 C19 C 0.144377010 0.730932630 0.551769690 C20 C 0.293797450 0.772454520 0.535833090 C21 C 0.039159360 0.643842710 0.620788510 C22 C -0.148787750 0.647003360 0.649491300 C23 C -0.133310020 0.650161550 0.678201900 H1 H 0.574006860 0.640063430 0.586655730 H2 H 0.676227120 0.542235390 0.558733110 H3 H 0.697113270 0.730931480 0.551771470 H4 H 0.403954160 0.646999680 0.649490500 H5 H 0.702742390 0.434051180 0.527849410 H6 H 0.746676240 0.831428530 0.513204410 H7 H 0.129355870 0.654632340 0.718977060 H8 H -0.093934310 0.640062960 0.586655170 H9 H -0.028617100 0.542234590 0.558732520 H10 H -0.007735190 0.730930630 0.551770900 H11 H -0.300892090 0.646999230 0.649489850 H12 H 0.130171140 0.434050780 0.527848960 H13 H 0.174103300 0.831429170 0.513204440 H14 H -0.443215670 0.654633170 0.718976560 O1 O 0.471758610 0.369479390 0.509415330 O2 O 0.529452380 0.891411830 0.490183480 O3 O -0.281354300 0.659194530 0.760451480 N1 N 0.559232220 0.447362880 0.531652600 N2 N 0.600339020 0.819059610 0.517949900 N3 N 0.022912000 0.653705640 0.710424910 N4 N 0.250860930 0.447362720 0.531652440 N5 N 0.291968200 0.819059280 0.517949530 N6 N -0.285459430 0.653705250 0.710424640 #END data_T2_00015 loop_ _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 7.0718 _cell_length_b 40.5522 _cell_length_c 23.4198 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817559700 0.083308820 0.000115700 C2 C 0.900733360 0.065901440 -0.052103660 C3 C 0.798077230 0.051272420 -0.096024380 C4 C 0.900500030 0.036636790 -0.139954450 C5 C 0.999995480 0.009620660 -0.221025590 C6 C 0.900734690 0.065899490 0.052333780 C7 C 0.798079270 0.051264080 0.096248540 C8 C 0.900506160 0.036625920 0.140175080 C9 C 1.000004440 0.009610090 0.221246290 C10 C 0.900734390 0.118129930 0.000114490 C11 C 0.798079840 0.147411540 0.000097150 C12 C 0.900505770 0.176700510 0.000075880 C13 C 1.000003000 0.230755970 0.000034020 C14 C 1.182442560 0.083308630 0.000114990 C15 C 1.099266490 0.065901400 -0.052103960 C16 C 1.201920060 0.051272250 -0.096025140 C17 C 1.099494710 0.036636740 -0.139954800 C18 C 1.099269090 0.065899390 0.052333480 C19 C 1.201926340 0.051263890 0.096247670 C20 C 1.099501260 0.036625780 0.140174810 C21 C 1.099268930 0.118129860 0.000114120 C22 C 1.201924640 0.147411300 0.000096390 C23 C 1.099500020 0.176700480 0.000075550 H1 H 0.663350480 0.083308070 0.000114570 H2 H 0.644748390 0.051276080 -0.096023900 H3 H 0.644750420 0.051265430 0.096246990 H4 H 0.644750850 0.147410110 0.000093430 H5 H 0.711412980 0.015847950 -0.202339170 H6 H 0.711421030 0.015841350 0.202564610 H7 H 0.711420120 0.218296720 0.000031520 H8 H 1.336651790 0.083307770 0.000113340 H9 H 1.355248900 0.051275760 -0.096025520 H10 H 1.355255190 0.051265110 0.096245330 H11 H 1.355253630 0.147409740 0.000092180 H12 H 1.288578930 0.015847730 -0.202340250 H13 H 1.288587260 0.015841660 0.202564550 H14 H 1.288586490 0.218296500 0.000031720 O1 O 0.999994590 -0.005298460 -0.265795720 O2 O 1.000005430 -0.005303540 0.266021890 O3 O 1.000003730 0.260607130 0.000000850 N1 N 0.844573530 0.020210440 -0.189257950 N2 N 0.844581310 0.020200060 0.189479270 N3 N 0.844580200 0.209572800 0.000051860 N4 N 1.155419210 0.020210390 -0.189258490 N5 N 1.155427130 0.020199790 0.189478610 N6 N 1.155426300 0.209572630 0.000051110 #END data_T2_00016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.5459 _cell_length_b 10.3166 _cell_length_c 26.8642 _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 0.916387720 0.673492630 0.613951660 C2 C 0.895542730 0.700906930 0.668595680 C3 C 0.913941190 0.814852340 0.694205410 C4 C 0.889628870 0.820830120 0.743990530 C5 C 0.863421470 0.878995710 0.825325510 C6 C 0.970683590 0.549839940 0.613522050 C7 C 1.052287460 0.536731850 0.592817620 C8 C 1.091187510 0.415624730 0.596274020 C9 C 1.181631950 0.239254590 0.592102260 C10 C 0.830951930 0.638355040 0.589134880 C11 C 0.795047120 0.699708040 0.547937940 C12 C 0.716407820 0.653088220 0.530899890 C13 C 0.589920480 0.614195650 0.488905790 C14 C 0.840384190 0.481373080 0.656945430 C15 C 0.854189090 0.596374380 0.691988540 C16 C 0.829822410 0.602219410 0.741789730 C17 C 0.848179060 0.716054610 0.767437800 C18 C 0.929329800 0.445306710 0.636915120 C19 C 0.968167760 0.324096840 0.640402530 C20 C 1.049737850 0.310848880 0.619721400 C21 C 0.789597990 0.533821840 0.612527960 C22 C 0.710928080 0.487074060 0.595522590 C23 C 0.674958050 0.548312930 0.554347070 H1 H 0.948509440 0.754689330 0.595782930 H2 H 0.945872030 0.895584250 0.676135150 H3 H 1.084221390 0.617466130 0.574750760 H4 H 0.826984940 0.780444860 0.529874970 H5 H 0.924795170 1.005460420 0.775277250 H6 H 1.216113670 0.419772640 0.561756260 H7 H 0.674399420 0.763049210 0.467290590 H8 H 0.808263640 0.400179990 0.675117240 H9 H 0.797877590 0.521489120 0.759852780 H10 H 0.936226010 0.243368830 0.658468900 H11 H 0.678990400 0.406347980 0.613592720 H12 H 0.804573880 0.701568700 0.843284010 H13 H 1.095892010 0.115879440 0.629762000 H14 H 0.554178950 0.459155450 0.535296740 O1 O 0.860393620 0.940046950 0.863767150 O2 O 1.243016500 0.170780830 0.583316200 O3 O 0.531507630 0.621662360 0.459246590 N1 N 0.897936700 0.917510480 0.779731750 N2 N 1.170437160 0.369671090 0.580013590 N3 N 0.663741420 0.690739270 0.491642750 N4 N 0.833188720 0.753842710 0.816358240 N5 N 1.105689480 0.206003400 0.616640360 N6 N 0.598993420 0.527071570 0.528269500 #END data_T2_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 40.698 _cell_length_b 9.9216 _cell_length_c 21.1781 _cell_angle_alpha 90.0 _cell_angle_beta 148.2436 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294436590 0.496418130 0.859833480 C2 C 0.262235990 0.597111020 0.851161410 C3 C 0.198562850 0.624809190 0.748868340 C4 C 0.178358340 0.720194290 0.759450180 C5 C 0.122088660 0.866711980 0.729688960 C6 C 0.344258720 0.576169200 0.905437810 C7 C 0.349567030 0.586271550 0.848785410 C8 C 0.398363240 0.664043800 0.905026800 C9 C 0.469438200 0.778036910 0.959537010 C10 C 0.329717390 0.398283540 0.960262310 C11 C 0.322779930 0.258819170 0.949696030 C12 C 0.359322760 0.186990840 1.052030210 C13 C 0.407780370 0.024884130 1.191607180 C14 C 0.371795680 0.616803970 1.060690440 C15 C 0.304327240 0.662612870 0.960448010 C16 C 0.284181930 0.758048930 0.971171690 C17 C 0.220547420 0.785848400 0.868990850 C18 C 0.386350210 0.641671670 1.014725020 C19 C 0.435186910 0.719512780 1.071091000 C20 C 0.440552410 0.729698380 1.014567590 C21 C 0.371808890 0.463785920 1.069549640 C22 C 0.408399390 0.392059830 1.172000350 C23 C 0.401511760 0.252644730 1.161570690 H1 H 0.261741020 0.445543190 0.774943900 H2 H 0.166057460 0.574208420 0.664471190 H3 H 0.317058860 0.535679560 0.764383540 H4 H 0.290268610 0.208237570 0.865288600 H5 H 0.078737610 0.745294550 0.590316690 H6 H 0.396740680 0.664100610 0.800749340 H7 H 0.340280760 -0.025394670 1.013197120 H8 H 0.404488250 0.667685330 1.145576030 H9 H 0.316691050 0.808623780 1.055580170 H10 H 0.467693320 0.770096310 1.155494850 H11 H 0.440902960 0.442653790 1.256398940 H12 H 0.201103070 0.935718650 0.908029230 H13 H 0.519107290 0.854522700 1.118463380 H14 H 0.462647320 0.165029320 1.330910560 O1 O 0.079365590 0.929495490 0.683008030 O2 O 0.497046050 0.822839160 0.959404840 O3 O 0.422883350 -0.082762230 1.238435280 N1 N 0.119454030 0.770871350 0.677262390 N2 N 0.416904360 0.694939760 0.874089530 N3 N 0.364106970 0.049995830 1.072818210 N4 N 0.185356780 0.873428270 0.848373750 N5 N 0.482806930 0.797497510 1.045200580 N6 N 0.430009560 0.152553350 1.243929510 #END data_T2_00018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0252 _cell_length_b 10.867 _cell_length_c 15.2417 _cell_angle_alpha 90.0 _cell_angle_beta 64.1329 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100380360 0.844489690 0.289454680 C2 C 0.078488960 0.972768970 0.298913430 C3 C 0.032875760 1.008020470 0.366375690 C4 C 0.019583660 1.129588390 0.363157210 C5 C -0.019065870 1.316269370 0.388065340 C6 C 0.114977540 0.803811100 0.184206330 C7 C 0.100047900 0.696965420 0.155190870 C8 C 0.117450970 0.676401470 0.055474550 C9 C 0.135454430 0.600768760 -0.097700220 C10 C 0.147015280 0.861891160 0.299249720 C11 C 0.159015630 0.803921050 0.366992860 C12 C 0.203352640 0.832252250 0.364064220 C13 C 0.271063870 0.846865850 0.389523150 C14 C 0.157903740 0.998035010 0.163692640 C15 C 0.109787570 1.056312980 0.230486140 C16 C 0.096541200 1.177960360 0.227185540 C17 C 0.050955030 1.213326690 0.294570900 C18 C 0.146276310 0.887355670 0.115778530 C19 C 0.163713950 0.866907290 0.015999360 C20 C 0.148822330 0.760139870 -0.013112100 C21 C 0.178314090 0.945435860 0.230821980 C22 C 0.222681310 0.973861820 0.227801970 C23 C 0.234723960 0.915990330 0.295478070 H1 H 0.076068130 0.779600080 0.342605720 H2 H 0.008707160 0.943496480 0.419226390 H3 H 0.075876340 0.632445900 0.208041240 H4 H 0.134840620 0.739406390 0.419842620 H5 H -0.052036810 1.161454140 0.473884670 H6 H 0.089430820 0.506405420 0.029165490 H7 H 0.213573150 0.731730790 0.475228820 H8 H 0.182213430 1.062929940 0.110542860 H9 H 0.120716760 1.242480540 0.174342650 H10 H 0.187886610 0.931431820 -0.036843920 H11 H 0.246850670 1.038390850 0.174957620 H12 H 0.038952880 1.404329590 0.274956280 H13 H 0.180421420 0.749279090 -0.169763530 H14 H 0.304563340 0.974604380 0.276298890 O1 O -0.049071500 1.396239380 0.420758340 O2 O 0.136741500 0.535869240 -0.163350610 O3 O 0.299790620 0.831831210 0.422531020 N1 N -0.022273640 1.194120660 0.418440100 N2 N 0.110047750 0.581406140 0.002455780 N3 N 0.226174280 0.792141770 0.419674880 N4 N 0.026730980 1.324926580 0.311302790 N5 N 0.159052150 0.712212450 -0.104681670 N6 N 0.275178780 0.922948260 0.312537520 #END data_T2_00019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3235 _cell_length_b 41.7185 _cell_length_c 7.2153 _cell_angle_alpha 90.0 _cell_angle_beta 72.9775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412064910 0.910780780 0.615156060 C2 C 0.507398470 0.931288830 0.649009030 C3 C 0.587543710 0.948542220 0.508322700 C4 C 0.667717050 0.965798020 0.568621950 C5 C 0.815694850 0.997640370 0.592150220 C6 C 0.427259880 0.877206110 0.689079510 C7 C 0.440020810 0.848972290 0.582085930 C8 C 0.452781430 0.820731400 0.676095450 C9 C 0.476331030 0.768609900 0.761840440 C10 C 0.301524330 0.923850400 0.751945620 C11 C 0.208581540 0.934849250 0.697803610 C12 C 0.115618420 0.945852950 0.844672910 C13 C -0.055951520 0.966162630 1.027974490 C14 C 0.412066040 0.910781160 0.972780330 C15 C 0.507398880 0.931289020 0.843592880 C16 C 0.587544790 0.948542650 0.904132010 C17 C 0.667717450 0.965798230 0.763658150 C18 C 0.427260440 0.877206270 0.883664520 C19 C 0.440022080 0.848972770 0.977899310 C20 C 0.452782070 0.820731540 0.871131950 C21 C 0.301524810 0.923850610 0.946530810 C22 C 0.208582850 0.934849660 1.093614740 C23 C 0.115618740 0.945853170 1.039708750 H1 H 0.412068200 0.910781050 0.464012620 H2 H 0.587531690 0.948543300 0.358049800 H3 H 0.440017750 0.848973560 0.431808550 H4 H 0.208588930 0.934850610 0.547520850 H5 H 0.781586110 0.990300930 0.326362210 H6 H 0.470885770 0.780622670 0.481719810 H7 H -0.016397000 0.961487670 0.725355010 H8 H 0.412070050 0.910781730 1.123920140 H9 H 0.587533920 0.948544200 1.054416370 H10 H 0.440020000 0.848974480 1.128179280 H11 H 0.208591060 0.934851290 1.243889700 H12 H 0.781587590 0.990301550 0.892046800 H13 H 0.470884820 0.780622970 1.047405900 H14 H -0.016396480 0.961487630 1.291040490 O1 O 0.897412780 1.015224780 0.551290870 O2 O 0.489314590 0.739825930 0.755349990 O3 O -0.150690250 0.977383470 1.075343750 N1 N 0.757698680 0.985164280 0.468817600 N2 N 0.467090440 0.789034740 0.614128900 N3 N 0.011281960 0.958202930 0.842027090 N4 N 0.757699230 0.985164620 0.773479850 N5 N 0.467091760 0.789035060 0.918790920 N6 N 0.011283040 0.958203330 1.146689510 #END data_T2_00020 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 22.4795 _cell_length_b 22.4795 _cell_length_c 22.4795 _cell_angle_alpha 118.7842 _cell_angle_beta 118.7842 _cell_angle_gamma 118.7842 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.572600320 0.787144200 0.404971260 C2 C 0.591955050 0.875425430 0.484975620 C3 C 0.449346210 0.787421100 0.386885960 C4 C 0.495504730 0.892180140 0.485290130 C5 C 0.498279410 1.001374200 0.581111450 C6 C 0.692514550 0.899202100 0.460892800 C7 C 0.634477440 0.831200340 0.342545050 C8 C 0.765232700 0.955965080 0.420692110 C9 C 0.924131120 1.102069640 0.479127080 C10 C 0.663021590 0.821330150 0.508129370 C11 C 0.580163380 0.687846670 0.429506370 C12 C 0.686084720 0.747111650 0.547386860 C13 C 0.799147230 0.772330550 0.679154810 C14 C 0.908481050 1.130103870 0.754583370 C15 C 0.774708200 1.062030090 0.675199950 C16 C 0.821090300 1.166999870 0.773827560 C17 C 0.678682700 1.079218600 0.675956680 C18 C 0.875268850 1.085808020 0.651118310 C19 C 1.006225320 1.210783110 0.729490720 C20 C 0.948411110 1.143004080 0.611359010 C21 C 0.845775980 1.007936150 0.698355050 C22 C 0.951909270 1.067427420 0.816449830 C23 C 0.869262340 0.934149680 0.738053030 H1 H 0.430646440 0.642201020 0.257215620 H2 H 0.308206070 0.643300190 0.239976470 H3 H 0.493334410 0.687081910 0.195634460 H4 H 0.439017030 0.543731110 0.282594280 H5 H 0.253104730 0.726516940 0.304493720 H6 H 0.642976790 0.818700480 0.211128050 H7 H 0.528540190 0.516826360 0.394254400 H8 H 1.050431600 1.275048460 0.902338560 H9 H 0.962233390 1.311111730 0.920741840 H10 H 1.147365600 1.354897420 0.876403940 H11 H 1.093046770 1.211544930 0.963361720 H12 H 0.784395670 1.269005050 0.857504690 H13 H 1.174269160 1.361188410 0.764139420 H14 H 1.059832730 1.059315180 0.947265490 O1 O 0.449233340 1.010030390 0.581381190 O2 O 0.961309320 1.131103840 0.458753470 O3 O 0.810996570 0.734611370 0.699278290 N1 N 0.390013180 0.849143150 0.432004530 N2 N 0.754688650 0.935374940 0.344669940 N3 N 0.647664030 0.653011740 0.515958280 N4 N 0.676151920 1.141312210 0.729841040 N5 N 1.040827300 1.227544390 0.642506470 N6 N 0.933802910 0.945181320 0.813795180 #END data_T2_00021 loop_ _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 13.3178 _cell_length_b 13.3172 _cell_length_c 13.3184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068995290 0.930917290 0.069131800 C2 C 0.094503530 0.830451130 0.019641890 C3 C 0.063066770 0.798905840 -0.074893870 C4 C 0.094492890 0.704454970 -0.106580230 C5 C 0.125029800 0.557585960 -0.192497160 C6 C 0.019519860 0.905407290 0.169598670 C7 C -0.074991090 0.936892660 0.201181620 C8 C -0.106644990 0.905494850 0.295645350 C9 C -0.192515170 0.875004550 0.442541200 C10 C 0.169469280 0.980388180 0.094637610 C11 C 0.201058510 1.074901990 0.063156170 C12 C 0.295537250 1.106543650 0.094532370 C13 C 0.442458570 1.192395350 0.124989800 C14 C 0.180856380 0.819029990 0.180978260 C15 C 0.155367330 0.769573300 0.080497760 C16 C 0.186871790 0.675072000 0.048894910 C17 C 0.155498230 0.643435590 -0.045582930 C18 C 0.080383910 0.844528970 0.230454960 C19 C 0.048815250 0.813057390 0.324971550 C20 C -0.045639790 0.844475200 0.356642900 C21 C 0.230333520 0.919509840 0.155493850 C22 C 0.324863970 0.951067390 0.186945560 C23 C 0.356542490 1.045524480 0.155529560 H1 H 0.021719030 0.978201020 0.021860450 H2 H 0.016068780 0.845930300 -0.121893030 H3 H -0.121992630 0.983910640 0.154179530 H4 H 0.154052520 1.121912500 0.016150910 H5 H 0.036552450 0.672896680 -0.254123280 H6 H -0.254156190 0.963502860 0.327259870 H7 H 0.327163960 1.254056560 0.036522650 H8 H 0.228131140 0.771740770 0.228245620 H9 H 0.233885160 0.628063090 0.095894230 H10 H 0.095825100 0.766042120 0.371968050 H11 H 0.371869210 0.904044750 0.233939410 H12 H 0.213492710 0.495915330 -0.077206250 H13 H -0.077215440 0.786523280 0.504178450 H14 H 0.504103440 1.077075980 0.213441640 O1 O 0.125048980 0.493328570 -0.256785730 O2 O -0.256772130 0.875030530 0.506827350 O3 O 0.506756200 1.256646310 0.124952730 N1 N 0.077376540 0.650847180 -0.194521430 N2 N -0.194554270 0.922664040 0.349290400 N3 N 0.349188050 1.194455220 0.077366360 N4 N 0.172671800 0.555530070 -0.099238730 N5 N -0.099259330 0.827346350 0.444572960 N6 N 0.444483350 1.099137590 0.172648900 #END data_T2_00022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.6378 _cell_length_b 10.0856 _cell_length_c 23.5258 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440131280 0.435935040 0.852712220 C2 C 0.408152170 0.393851430 0.907822370 C3 C 0.432524360 0.309469280 0.948915340 C4 C 0.395990830 0.283315300 0.996265530 C5 C 0.355149660 0.209596040 1.080921470 C6 C 0.396330340 0.397296970 0.804436990 C7 C 0.410756490 0.315795110 0.758579500 C8 C 0.364276450 0.292537240 0.718958240 C9 C 0.305083830 0.224179740 0.643105040 C10 C 0.441814620 0.587549940 0.853481150 C11 C 0.494487840 0.666018420 0.848885810 C12 C 0.486264840 0.802766960 0.850541680 C13 C 0.497679070 1.029715190 0.850872560 C14 C 0.331772870 0.539579410 0.863828960 C15 C 0.349194290 0.450244620 0.913870930 C16 C 0.312596150 0.424180340 0.961219030 C17 C 0.336895890 0.339839630 1.002328180 C18 C 0.337372040 0.453690320 0.810485570 C19 C 0.290827010 0.430507260 0.770883430 C20 C 0.305181310 0.349061330 0.725020830 C21 C 0.382856310 0.643943480 0.859529800 C22 C 0.374558980 0.780729770 0.861189560 C23 C 0.427170040 0.859291260 0.856604300 H1 H 0.485925940 0.392129020 0.848015440 H2 H 0.478060750 0.265929690 0.944243550 H3 H 0.456291360 0.272246890 0.753909860 H4 H 0.540020890 0.622459900 0.844218440 H5 H 0.443452710 0.151130980 1.053315870 H6 H 0.397619380 0.164493720 0.652490900 H7 H 0.573938910 0.901947560 0.842715380 H8 H 0.285977290 0.583379350 0.868528560 H9 H 0.267065160 0.467746340 0.965890330 H10 H 0.245294530 0.474064780 0.775556800 H11 H 0.329024550 0.824277020 0.865864930 H12 H 0.272053150 0.315074310 1.070900100 H13 H 0.226220030 0.328439100 0.670074110 H14 H 0.402539090 1.065891050 0.860298370 O1 O 0.348912910 0.153278860 1.125997360 O2 O 0.288716130 0.170843280 0.599536870 O3 O 0.520300350 1.139435870 0.849391340 N1 N 0.405733240 0.205422550 1.044201820 N2 N 0.362858590 0.217906330 0.669280050 N3 N 0.527782430 0.907706560 0.847194410 N4 N 0.313422220 0.293718150 1.053672160 N5 N 0.270547370 0.306201220 0.678750530 N6 N 0.435471220 0.996001860 0.856664980 #END data_T2_00023 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 23.8718 _cell_length_b 53.2292 _cell_length_c 7.1705 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610728480 0.824191750 0.594159510 C2 C 0.562258880 0.807021610 0.537368560 C3 C 0.521781380 0.797170810 0.656391990 C4 C 0.480949760 0.781871170 0.577246540 C5 C 0.405748750 0.756007600 0.517703110 C6 C 0.664292990 0.811061170 0.529278120 C7 C 0.709630400 0.804604290 0.641502940 C8 C 0.754633760 0.792702140 0.555549630 C9 C 0.837843330 0.773112570 0.483441100 C10 C 0.605209500 0.847872330 0.474701470 C11 C 0.600843770 0.872366490 0.541037310 C12 C 0.596127050 0.891422320 0.409186660 C13 C 0.587570410 0.928968230 0.252370190 C14 C 0.610112200 0.814506180 0.241557000 C15 C 0.561923630 0.801751710 0.345517110 C16 C 0.521099310 0.786451110 0.266140680 C17 C 0.480613690 0.776589040 0.384949070 C18 C 0.663957740 0.805791200 0.337425510 C19 C 0.708948230 0.793884440 0.251247560 C20 C 0.754297780 0.787419920 0.363251850 C21 C 0.604874200 0.842602390 0.282848680 C22 C 0.600161710 0.861646680 0.150784150 C23 C 0.595790990 0.886140220 0.216889560 H1 H 0.610987680 0.828284450 0.743179790 H2 H 0.522039980 0.801243500 0.804556420 H3 H 0.709887380 0.808675170 0.789670140 H4 H 0.601099040 0.876435220 0.689207920 H5 H 0.423530290 0.769020530 0.788136250 H6 H 0.819116200 0.784682570 0.756765770 H7 H 0.589978970 0.927365170 0.545225120 H8 H 0.609850540 0.810412170 0.092538750 H9 H 0.520839710 0.782383780 0.117968170 H10 H 0.708687050 0.789815320 0.103077800 H11 H 0.599899140 0.857575410 0.002617510 H12 H 0.422555510 0.753700100 0.230395050 H13 H 0.818142310 0.769362580 0.199023640 H14 H 0.589005410 0.912044780 -0.012516590 O1 O 0.364312990 0.743183400 0.537917530 O2 O 0.883891540 0.763757240 0.496709960 O3 O 0.582928050 0.951160330 0.218867540 N1 N 0.435412080 0.769235460 0.653547340 N2 N 0.805434230 0.783882230 0.624208620 N3 N 0.591121410 0.917345400 0.426336560 N4 N 0.434887110 0.760984360 0.353163210 N5 N 0.804909170 0.775630970 0.323824610 N6 N 0.590596260 0.909094180 0.125952170 #END data_T2_00024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.5722 _cell_length_b 7.3727 _cell_length_c 41.1806 _cell_angle_alpha 90.0 _cell_angle_beta 27.0061 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203996940 0.674997120 0.449975280 C2 C 0.270437750 0.595217000 0.416413380 C3 C 0.326293860 0.693683780 0.388210970 C4 C 0.382169300 0.595440080 0.359995090 C5 C 0.485299760 0.500003930 0.307909360 C6 C 0.213505950 0.595216480 0.408182510 C7 C 0.221490760 0.693683240 0.373047410 C8 C 0.229475000 0.595436240 0.337905510 C9 C 0.244209800 0.499998570 0.273048320 C10 C 0.128038710 0.595216570 0.525339750 C11 C 0.064173240 0.693682300 0.588716160 C12 C 0.000293760 0.595436050 0.652108840 C13 C -0.117600190 0.499999060 0.769106040 C14 C 0.203997480 0.325003610 0.449975070 C15 C 0.270437900 0.404785190 0.416413360 C16 C 0.326294340 0.306320100 0.388210820 C17 C 0.382169440 0.404565530 0.359995100 C18 C 0.213506200 0.404783440 0.408182370 C19 C 0.221491360 0.306315480 0.373047220 C20 C 0.229475310 0.404561290 0.337905310 C21 C 0.128038930 0.404783380 0.525339700 C22 C 0.064173910 0.306316710 0.588715850 C23 C 0.000293860 0.404561920 0.652108890 H1 H 0.203999320 0.822913700 0.449973660 H2 H 0.326285690 0.840755920 0.388218820 H3 H 0.221488780 0.840755360 0.373050390 H4 H 0.064178510 0.840754570 0.588713300 H5 H 0.461528480 0.776810730 0.319915230 H6 H 0.240801790 0.776805980 0.288006280 H7 H -0.090419990 0.776806020 0.742140200 H8 H 0.204000160 0.177087010 0.449973390 H9 H 0.326286780 0.159247970 0.388218510 H10 H 0.221489880 0.159243350 0.373050100 H11 H 0.064179500 0.159244460 0.588712850 H12 H 0.461529130 0.223196520 0.319915060 H13 H 0.240800750 0.223191500 0.288007180 H14 H -0.090420020 0.223191400 0.742139910 O1 O 0.542251630 0.500004390 0.279146070 O2 O 0.252332170 0.499997900 0.237243280 O3 O -0.182699510 0.499998460 0.833716420 N1 N 0.444880560 0.649084020 0.328326720 N2 N 0.238427340 0.649079340 0.298470750 N3 N -0.071400780 0.649079640 0.723257190 N4 N 0.444880730 0.350922660 0.328326760 N5 N 0.238428040 0.350917840 0.298470380 N6 N -0.071400240 0.350917870 0.723257010 #END data_T2_00025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5398 _cell_length_b 26.9469 _cell_length_c 16.2206 _cell_angle_alpha 90.0 _cell_angle_beta 24.5025 _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 0.328356620 0.623783850 0.969358330 C2 C 0.585855760 0.643061010 0.820649210 C3 C 0.625516640 0.666818660 0.867866720 C4 C 0.875387760 0.681601520 0.710382820 C5 C 1.244777360 0.712814320 0.509095680 C6 C 0.287082540 0.648774350 0.914757770 C7 C 0.075470580 0.677344150 1.041119180 C8 C 0.074006880 0.696934480 0.962798960 C9 C -0.020461840 0.737012450 0.907621060 C10 C 0.367856550 0.568578490 0.923625360 C11 C 0.224233050 0.529715640 1.057419760 C12 C 0.290787620 0.481857580 0.986531010 C13 C 0.321863560 0.397453520 0.945064590 C14 C 0.702308630 0.607799390 0.605173880 C15 C 0.789323160 0.634363780 0.622496190 C16 C 1.039396840 0.649127410 0.464796930 C17 C 1.079328270 0.672884070 0.511769130 C18 C 0.490551260 0.640077160 0.716603430 C19 C 0.489355490 0.659652760 0.638045010 C20 C 0.277947730 0.688217140 0.764184780 C21 C 0.571325580 0.559881210 0.725470850 C22 C 0.638115400 0.512024420 0.654347900 C23 C 0.494727640 0.473140110 0.787917760 H1 H 0.170319720 0.630540480 1.123270220 H2 H 0.468371550 0.673530240 1.020906110 H3 H -0.081665620 0.684059070 1.194154230 H4 H 0.067106570 0.536434560 1.210450030 H5 H 0.887384510 0.717257110 0.820631740 H6 H -0.270957290 0.739406160 1.185488690 H7 H 0.042484800 0.428544680 1.219751920 H8 H 0.860355630 0.601045010 0.451257730 H9 H 1.196532180 0.642405200 0.311765330 H10 H 0.646499470 0.652933820 0.485009200 H11 H 0.795268510 0.505309500 0.501307270 H12 H 1.478895670 0.691973020 0.244570610 H13 H 0.320550600 0.714121340 0.609428750 H14 H 0.633992760 0.403260650 0.643691520 O1 O 1.392455410 0.732457950 0.452778650 O2 O -0.128963690 0.761544150 0.932000600 O3 O 0.282743270 0.353249340 0.976996000 N1 N 0.980699790 0.705679120 0.704185250 N2 N -0.102779360 0.726403030 1.045458870 N3 N 0.190356320 0.435630370 1.077524530 N4 N 1.299271200 0.692061700 0.393934710 N5 N 0.215792820 0.712785910 0.735207850 N6 N 0.508928910 0.422013080 0.767273250 #END data_T2_00026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6178 _cell_length_b 11.5228 _cell_length_c 24.429 _cell_angle_alpha 90.0 _cell_angle_beta 110.4647 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100888470 0.574220170 0.690462650 C2 C 0.157567040 0.578110430 0.666653190 C3 C 0.158348550 0.641147370 0.618302040 C4 C 0.214847640 0.633204490 0.603612990 C5 C 0.294793500 0.649517430 0.561795920 C6 C 0.082614510 0.446148720 0.691303490 C7 C 0.020357310 0.398192400 0.663677200 C8 C 0.013804220 0.279235760 0.669724100 C9 C -0.022615210 0.090680190 0.666182330 C10 C 0.130272520 0.612051460 0.754408570 C11 C 0.108105550 0.703621960 0.779837470 C12 C 0.141655450 0.724231960 0.838950150 C13 C 0.179252330 0.793262970 0.933345090 C14 C 0.200013810 0.447932670 0.750375730 C15 C 0.211501200 0.509397270 0.699252040 C16 C 0.268057890 0.501375700 0.684612370 C17 C 0.268907220 0.564331660 0.636287650 C18 C 0.136548990 0.377435010 0.723902490 C19 C 0.130067880 0.258419350 0.729988150 C20 C 0.067863840 0.210362500 0.702398710 C21 C 0.184207110 0.543337840 0.787007630 C22 C 0.217815420 0.563849460 0.846148010 C23 C 0.195714910 0.655359300 0.871624760 H1 H 0.058996310 0.627592840 0.665140220 H2 H 0.116695250 0.694221760 0.593130970 H3 H -0.021294970 0.451264920 0.638502280 H4 H 0.066454270 0.756691980 0.754658000 H5 H 0.204199610 0.737700630 0.527815390 H6 H -0.086390300 0.226086150 0.623386480 H7 H 0.098428340 0.869310240 0.867965600 H8 H 0.241907650 0.394560400 0.775695150 H9 H 0.309712490 0.448314910 0.709793850 H10 H 0.171723450 0.205356670 0.755165860 H11 H 0.259471830 0.510783770 0.871321280 H12 H 0.360994500 0.537941130 0.622585100 H13 H 0.070404060 0.026326300 0.718157220 H14 H 0.255222450 0.669548990 0.962735670 O1 O 0.324015600 0.677543080 0.529681270 O2 O -0.057656590 0.005573940 0.655213550 O3 O 0.185095310 0.850413520 0.976448740 N1 N 0.231836570 0.683430740 0.559068490 N2 N -0.039974950 0.204870780 0.648457350 N3 N 0.132887730 0.806507170 0.877236020 N4 N 0.316281970 0.575845860 0.610108960 N5 N 0.044470540 0.097285620 0.699497500 N6 N 0.217333370 0.698922170 0.928276340 #END data_T2_00027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8276 _cell_length_b 25.7923 _cell_length_c 11.1871 _cell_angle_alpha 29.8239 _cell_angle_beta 124.9797 _cell_angle_gamma 138.25 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.878950800 0.689507780 0.189516510 C2 C 0.902675130 0.593105980 0.452468070 C3 C 0.825619490 0.463536180 0.625033400 C4 C 0.863853270 0.391583130 0.855321100 C5 C 0.884055700 0.233613560 1.255174740 C6 C 0.828979050 0.735926620 0.166824660 C7 C 0.689925960 0.726460640 0.099180230 C8 C 0.666162500 0.774651940 0.089179940 C9 C 0.571961370 0.838425300 0.045545030 C10 C 1.045509430 0.809640730 0.019395350 C11 C 1.088539910 0.862122860 -0.172145250 C12 C 1.246904830 0.972268290 -0.306055320 C13 C 1.488840270 1.150378670 -0.578366400 C14 C 1.084105850 0.792075130 0.292110270 C15 C 1.014300310 0.648913230 0.508288950 C16 C 1.052679900 0.577055230 0.738581150 C17 C 0.975738030 0.447520080 0.911271810 C18 C 0.940604760 0.791734070 0.222646170 C19 C 0.916988710 0.839980640 0.212729630 C20 C 0.778047100 0.830588840 0.145131090 C21 C 1.157135400 0.865448250 0.075216860 C22 C 1.315601140 0.975642230 -0.058596500 C23 C 1.358789400 1.028205220 -0.250104900 H1 H 0.792244930 0.646155790 0.146166230 H2 H 0.739422720 0.420446200 0.581901600 H3 H 0.603722610 0.683361400 0.056066930 H4 H 1.002328480 0.819012900 -0.215237220 H5 H 0.730038760 0.195351020 1.088319350 H6 H 0.444324140 0.749069980 -0.019124400 H7 H 1.283723670 1.034635030 -0.590258440 H8 H 1.170808090 0.835418790 0.335477170 H9 H 1.138901300 0.620165310 0.781672740 H10 H 1.003203620 0.883081670 0.255839330 H11 H 1.401807890 1.018733020 -0.015466200 H12 H 1.054550010 0.357590740 1.250599940 H13 H 0.768836650 0.911312610 0.143150600 H14 H 1.608234270 1.196876600 -0.427981200 O1 O 0.864319320 0.130932600 1.460538000 O2 O 0.489062220 0.858220290 0.005955180 O3 O 1.591559190 1.233278190 -0.744166180 N1 N 0.810686210 0.262793700 1.065735970 N2 N 0.543421320 0.780717410 0.029883300 N3 N 1.328566140 1.047853870 -0.504393540 N4 N 0.985459230 0.350171790 1.153135330 N5 N 0.718193800 0.868094780 0.117284220 N6 N 1.503339150 1.135231480 -0.416992860 #END data_T2_00028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6184 _cell_length_b 18.3725 _cell_length_c 9.5327 _cell_angle_alpha 90.0 _cell_angle_beta 94.4112 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283103180 0.690363200 0.211450490 C2 C 0.266152590 0.625020390 0.112827880 C3 C 0.272874490 0.625717840 -0.032210190 C4 C 0.254700840 0.560285330 -0.103479380 C5 C 0.232005940 0.468395410 -0.267234710 C6 C 0.181724600 0.697254870 0.288718630 C7 C 0.117426360 0.758703510 0.291599570 C8 C 0.028225920 0.754036220 0.368295150 C9 C -0.125536750 0.774292800 0.477623710 C10 C 0.371169260 0.668360650 0.322604850 C11 C 0.466181800 0.705496830 0.353937680 C12 C 0.536333510 0.676508190 0.459081580 C13 C 0.676671870 0.651874900 0.620908130 C14 C 0.238827890 0.572715290 0.342756100 C15 C 0.242062440 0.561008100 0.184271630 C16 C 0.223871880 0.495508230 0.113115590 C17 C 0.230554740 0.496124210 -0.031869590 C18 C 0.157634140 0.633242170 0.360162740 C19 C 0.068423240 0.628492440 0.436926630 C20 C 0.004079430 0.689874990 0.439905020 C21 C 0.347078940 0.604347860 0.394048990 C22 C 0.417178730 0.575286550 0.499263990 C23 C 0.512187530 0.612347210 0.530691300 H1 H 0.301813870 0.740083240 0.155952890 H2 H 0.291489560 0.675155750 -0.087377930 H3 H 0.136036510 0.808139700 0.236422980 H4 H 0.484785900 0.754931160 0.298750900 H5 H 0.269471870 0.575227550 -0.325086490 H6 H -0.057852920 0.855279780 0.356845060 H7 H 0.676569330 0.743196370 0.487991170 H8 H 0.220114850 0.522993090 0.398245250 H9 H 0.205276980 0.446071390 0.168300260 H10 H 0.049823470 0.579053930 0.492102650 H11 H 0.398572600 0.525846310 0.554430430 H12 H 0.199438120 0.389133980 -0.117389070 H13 H -0.127886030 0.669186900 0.564545500 H14 H 0.606534500 0.557103560 0.695690870 O1 O 0.226140470 0.435366610 -0.377438330 O2 O -0.203771580 0.803199360 0.518247580 O3 O 0.760846400 0.655980250 0.690484520 N1 N 0.255037230 0.541944350 -0.244959480 N2 N -0.051146370 0.803897770 0.392893090 N3 N 0.635803120 0.699069740 0.515594820 N4 N 0.217319140 0.441719520 -0.133099150 N5 N -0.088864950 0.703672780 0.504752760 N6 N 0.598084820 0.598844610 0.627454680 #END data_T2_00029 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 22.6651 _cell_length_b 22.6651 _cell_length_c 7.1988 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738562620 0.315660500 0.593224060 C2 C 0.799980200 0.326118760 0.511516310 C3 C 0.851630240 0.334894950 0.612360860 C4 C 0.903293060 0.343678780 0.511743660 C5 C 0.998638980 0.359900220 0.414001390 C6 C 0.698788940 0.363615170 0.511516630 C7 C 0.665336560 0.403935080 0.612361870 C8 C 0.631874100 0.444263760 0.511742030 C9 C 0.570115400 0.518693940 0.413999510 C10 C 0.716918000 0.257239230 0.511516980 C11 C 0.698732770 0.208106060 0.612361420 C12 C 0.680546450 0.158959090 0.511742550 C13 C 0.646984610 0.068252930 0.414001140 C14 C 0.738562800 0.315660440 0.234776980 C15 C 0.799980190 0.326118680 0.316484890 C16 C 0.851630370 0.334894810 0.215640980 C17 C 0.903293080 0.343678670 0.316258830 C18 C 0.698788950 0.363615180 0.316483970 C19 C 0.665336810 0.403934940 0.215637830 C20 C 0.631874120 0.444263830 0.316256780 C21 C 0.716918050 0.257239150 0.316484180 C22 C 0.698732960 0.208106060 0.215639590 C23 C 0.680546440 0.158958940 0.316258140 H1 H 0.738564460 0.315661420 0.744713350 H2 H 0.851627740 0.334889020 0.762985300 H3 H 0.665337490 0.403932310 0.762986310 H4 H 0.698737530 0.208107170 0.762985990 H5 H 0.976662630 0.356160960 0.697494270 H6 H 0.584343600 0.501532850 0.697492720 H7 H 0.654732510 0.089155540 0.697493810 H8 H 0.738564670 0.315661240 0.083287690 H9 H 0.851628290 0.334888730 0.065016550 H10 H 0.665338070 0.403932010 0.065013400 H11 H 0.698737750 0.208107120 0.065015010 H12 H 0.976662800 0.356160740 0.130508330 H13 H 0.584342480 0.501532120 0.130506510 H14 H 0.654731460 0.089155780 0.130507460 O1 O 1.051292170 0.368858110 0.414001300 O2 O 0.536001690 0.559789630 0.413998980 O3 O 0.628460520 0.018158490 0.414000920 N1 N 0.961275790 0.353537960 0.566682680 N2 N 0.594312670 0.489522370 0.566680980 N3 N 0.660135590 0.103799280 0.566682260 N4 N 0.961275800 0.353537750 0.261319680 N5 N 0.594312940 0.489522470 0.261317830 N6 N 0.660135870 0.103799190 0.261318840 #END data_T2_00030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4439 _cell_length_b 16.5168 _cell_length_c 24.6711 _cell_angle_alpha 90.0 _cell_angle_beta 152.9087 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660884020 0.233155460 0.453183090 C2 C 0.753450110 0.148164200 0.507184580 C3 C 0.985168390 0.128250370 0.624336150 C4 C 1.034074040 0.047067370 0.656274480 C5 C 1.204172320 -0.076021290 0.752423540 C6 C 0.547420610 0.228361680 0.346064040 C7 C 0.605878660 0.275891380 0.327710040 C8 C 0.481465290 0.262171540 0.224106970 C9 C 0.331683530 0.263595580 0.070109570 C10 C 0.459286940 0.248414310 0.402600700 C11 C 0.443686540 0.312785800 0.431821750 C12 C 0.245210440 0.315907860 0.375814120 C13 C -0.041254070 0.348412080 0.309663440 C14 C 0.335544460 0.124168960 0.301539130 C15 C 0.576432190 0.088864650 0.424674810 C16 C 0.625090800 0.007627020 0.456500510 C17 C 0.856644630 -0.012370070 0.573572930 C18 C 0.370401720 0.169061700 0.263553740 C19 C 0.245797610 0.155266630 0.159872790 C20 C 0.304035710 0.202733920 0.141405190 C21 C 0.282267900 0.189114270 0.320090420 C22 C 0.083607470 0.192161760 0.263985310 C23 C 0.067781310 0.256470580 0.293112740 H1 H 0.798387110 0.279214010 0.517274470 H2 H 1.121867070 0.174052300 0.688057110 H3 H 0.742589880 0.321689060 0.391435200 H4 H 0.580412320 0.358578650 0.495551610 H5 H 1.401826630 0.031696190 0.840665410 H6 H 0.603044360 0.342622000 0.215999620 H7 H 0.261659280 0.420256970 0.435333190 H8 H 0.198052810 0.078106400 0.237452790 H9 H 0.488365610 -0.038166550 0.392776080 H10 H 0.109084680 0.109468920 0.096152450 H11 H -0.053091700 0.146359360 0.200269070 H12 H 0.887209220 -0.140696820 0.600797260 H13 H 0.088422800 0.170230290 -0.023870440 H14 H -0.252961000 0.247864800 0.195462890 O1 O 1.347097100 -0.127583260 0.828355490 O2 O 0.297929670 0.280803770 0.007891510 O3 O -0.150438530 0.382765560 0.295983460 N1 N 1.241323640 0.006992490 0.763136240 N2 N 0.494177190 0.297820060 0.178840790 N3 N 0.174817020 0.370452170 0.383973350 N4 N 0.964164550 -0.085853520 0.633949770 N5 N 0.217018980 0.204973660 0.049654550 N6 N -0.102341610 0.277605750 0.254787070 #END data_T2_00031 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 23.685 _cell_length_b 23.685 _cell_length_c 15.5289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202522950 0.114830150 0.765301750 C2 C 0.199589550 0.052393210 0.790089900 C3 C 0.245479970 0.016328070 0.800464430 C4 C 0.233918380 -0.039277850 0.823307450 C5 C 0.237664390 -0.133379980 0.860006450 C6 C 0.166300670 0.121309840 0.684347840 C7 C 0.184195140 0.143200550 0.605780590 C8 C 0.144629070 0.145568540 0.539667980 C9 C 0.096692170 0.158465380 0.412205540 C10 C 0.171770200 0.147031970 0.836652790 C11 C 0.194271090 0.190534430 0.886173250 C12 C 0.159314810 0.214515610 0.948183370 C13 C 0.119886600 0.267299000 1.057186180 C14 C 0.100294960 0.080086400 0.787491940 C15 C 0.143967160 0.033489220 0.802163620 C16 C 0.132336690 -0.022125340 0.825024030 C17 C 0.178166700 -0.058225810 0.835409300 C18 C 0.110677940 0.102405670 0.696421520 C19 C 0.071050710 0.104746640 0.630340500 C20 C 0.088877270 0.126620470 0.551769600 C21 C 0.116147440 0.128127770 0.848726630 C22 C 0.081127270 0.152080750 0.910732810 C23 C 0.103563240 0.195567720 0.960285220 H1 H 0.245727860 0.129511890 0.755923420 H2 H 0.288436770 0.030932140 0.791146440 H3 H 0.227153080 0.157800600 0.596460240 H4 H 0.237230340 0.205129860 0.876849820 H5 H 0.311227180 -0.086395380 0.835392920 H6 H 0.182165250 0.180795180 0.425433090 H7 H 0.203404660 0.280419320 1.015919280 H8 H 0.057091290 0.065400970 0.796869990 H9 H 0.089378330 -0.036721070 0.834355570 H10 H 0.028093470 0.090146980 0.639669690 H11 H 0.038171170 0.137476630 0.920058610 H12 H 0.149524540 -0.141352380 0.870493120 H13 H 0.020462100 0.125839410 0.460533290 H14 H 0.041701490 0.225463120 1.051018230 O1 O 0.255126980 -0.180114430 0.876931550 O2 O 0.085610810 0.170828930 0.338479970 O3 O 0.113510020 0.301672750 1.114049810 N1 N 0.268816980 -0.085415510 0.838551910 N2 N 0.148096410 0.164503210 0.455077400 N3 N 0.167957660 0.257701570 1.007388220 N4 N 0.181728360 -0.115013730 0.857456010 N5 N 0.061007840 0.134904650 0.473981240 N6 N 0.080869000 0.228103040 1.026292340 #END data_T2_00032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.7987 _cell_length_b 10.3741 _cell_length_c 15.0953 _cell_angle_alpha 90.0 _cell_angle_beta 84.2827 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108876460 0.639907060 0.371171840 C2 C 0.089742000 0.504206300 0.387538210 C3 C 0.047233900 0.462384440 0.369383370 C4 C 0.036112620 0.334635130 0.389129670 C5 C 0.001877800 0.136376030 0.409043740 C6 C 0.122103920 0.687423850 0.460914820 C7 C 0.106808980 0.799691910 0.504482420 C8 C 0.122911390 0.826070210 0.585958280 C9 C 0.138922590 0.912263470 0.719784730 C10 C 0.152986320 0.623563680 0.311156840 C11 C 0.163650900 0.682092740 0.228786180 C12 C 0.205716780 0.654710580 0.184290530 C13 C 0.269644780 0.641677670 0.085623290 C14 C 0.164736200 0.487056260 0.438592850 C15 C 0.120135400 0.421040200 0.424221990 C16 C 0.109058060 0.293213230 0.444003100 C17 C 0.066576680 0.251275600 0.425898690 C18 C 0.152497480 0.604257190 0.497598950 C19 C 0.168633730 0.630518720 0.579102920 C20 C 0.153375460 0.742710600 0.622727640 C21 C 0.183379920 0.540396870 0.347840880 C22 C 0.225475290 0.512920670 0.303406440 C23 C 0.236180810 0.571351280 0.221059430 H1 H 0.085267450 0.704502930 0.342678750 H2 H 0.023764160 0.526616710 0.341044500 H3 H 0.083336500 0.863919370 0.476147160 H4 H 0.140175240 0.746314960 0.200455370 H5 H -0.030899480 0.293354240 0.355367880 H6 H 0.094568960 1.003687710 0.639847310 H7 H 0.214237770 0.755941010 0.059271260 H8 H 0.188342890 0.422454660 0.467087500 H9 H 0.132534300 0.228984980 0.472326520 H10 H 0.192107300 0.566285800 0.607429910 H11 H 0.248945800 0.448682930 0.331738160 H12 H 0.057458660 0.051577390 0.462013220 H13 H 0.182927940 0.761912780 0.746492270 H14 H 0.302596360 0.514166210 0.165917570 O1 O -0.025439340 0.049907620 0.409888240 O2 O 0.139359440 0.982891140 0.783527750 O3 O 0.296533230 0.657479260 0.020976600 N1 N -0.002529200 0.262840040 0.379718580 N2 N 0.114827200 0.927266470 0.645822910 N3 N 0.226768560 0.695560850 0.102776190 N4 N 0.045058140 0.132625810 0.437154700 N5 N 0.162414330 0.797051830 0.703259420 N6 N 0.274355800 0.565346020 0.160212500 #END data_T2_00033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8644 _cell_length_b 10.8013 _cell_length_c 28.5995 _cell_angle_alpha 90.0 _cell_angle_beta 37.2314 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190111790 0.654904770 0.233595600 C2 C 0.096911430 0.715968540 0.275700510 C3 C 0.082324410 0.842352580 0.278655370 C4 C -0.008058110 0.879600300 0.320156880 C5 C -0.141787790 0.987270580 0.379938640 C6 C 0.162249980 0.578884880 0.294399460 C7 C 0.202607010 0.589984800 0.313090440 C8 C 0.167187080 0.511912860 0.370324560 C9 C 0.134902970 0.406750690 0.459130300 C10 C 0.218978950 0.561375010 0.177563270 C11 C 0.307019800 0.557783670 0.098010490 C12 C 0.319291810 0.465025270 0.056976880 C13 C 0.375024810 0.332762360 -0.035579440 C14 C 0.055283770 0.496270750 0.302158060 C15 C 0.023551500 0.629655410 0.313005330 C16 C -0.066899620 0.666780450 0.354538430 C17 C -0.081588590 0.793086570 0.357548400 C18 C 0.088889510 0.492571280 0.331704630 C19 C 0.053381300 0.414411030 0.388974330 C20 C 0.093656330 0.425399000 0.407716370 C21 C 0.145618440 0.475061380 0.214868370 C22 C 0.157794890 0.382210830 0.173894070 C23 C 0.245761540 0.378511660 0.094368280 H1 H 0.247091360 0.721951010 0.204620750 H2 H 0.138987270 0.909006630 0.249837130 H3 H 0.259264620 0.656645350 0.284276610 H4 H 0.363671350 0.624451720 0.069201940 H5 H -0.012803830 1.077945690 0.316242770 H6 H 0.240514300 0.546469630 0.388737070 H7 H 0.460331080 0.478756600 -0.064164400 H8 H -0.001700340 0.429230850 0.331135770 H9 H -0.123550120 0.600114440 0.383341930 H10 H -0.003274360 0.347751350 0.417782180 H11 H 0.101133260 0.315558130 0.202707340 H12 H -0.226072490 0.827020690 0.424693630 H13 H 0.027247070 0.295542320 0.497187090 H14 H 0.247063050 0.227829760 0.044286780 O1 O -0.195334720 1.070617430 0.402627550 O2 O 0.137389950 0.372548500 0.497837300 O3 O 0.426098640 0.283623340 -0.097018050 N1 N -0.046356290 0.995695060 0.334627620 N2 N 0.190584080 0.498572030 0.402445740 N3 N 0.396207710 0.435211060 -0.021186130 N4 N -0.161216770 0.860553600 0.393036130 N5 N 0.075723120 0.363431020 0.460854690 N6 N 0.281346750 0.300069870 0.037222660 #END data_T2_00034 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 12.8719 _cell_length_b 11.9621 _cell_length_c 21.7165 _cell_angle_alpha 90.0 _cell_angle_beta 118.4819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.763244750 0.719452710 0.444749280 C2 C 0.649881990 0.778458620 0.433128030 C3 C 0.566962110 0.828058010 0.371030430 C4 C 0.469258080 0.877666390 0.371091010 C5 C 0.295394520 0.969245090 0.344066470 C6 C 0.864626290 0.778466130 0.506800750 C7 C 0.962313790 0.828087880 0.506664310 C8 C 1.045260380 0.877705580 0.568702000 C9 C 1.204793940 0.969284640 0.656056860 C10 C 0.757256100 0.601402230 0.469954350 C11 C 0.764613010 0.502142960 0.438819390 C12 C 0.757196780 0.402845400 0.469846900 C13 C 0.749950530 0.219588500 0.499967490 C14 C 0.736973040 0.719429560 0.555354310 C15 C 0.635587670 0.778445850 0.493308400 C16 C 0.537885310 0.828032230 0.493445210 C17 C 0.454930460 0.877653560 0.431411250 C18 C 0.850331900 0.778453540 0.566981510 C19 C 0.933236480 0.828062180 0.629080300 C20 C 1.030932880 0.877693080 0.629022430 C21 C 0.742961580 0.601389510 0.530135110 C22 C 0.735536080 0.502117430 0.561234780 C23 C 0.742869220 0.402832500 0.530167030 H1 H 0.774344940 0.719465340 0.398003630 H2 H 0.578002230 0.828055570 0.324552790 H3 H 0.973349750 0.828093330 0.460185240 H4 H 0.775644500 0.502157810 0.392338740 H5 H 0.354594820 0.948153260 0.269770200 H6 H 1.187157990 0.948179050 0.555400080 H7 H 0.770721580 0.261844740 0.412491050 H8 H 0.725867140 0.719422430 0.602098010 H9 H 0.526845390 0.828010320 0.539922930 H10 H 0.922192530 0.828048040 0.675556630 H11 H 0.724488270 0.502112720 0.607709820 H12 H 0.313038740 0.948116360 0.444723520 H13 H 1.145603960 0.948140360 0.730354210 H14 H 0.729168080 0.261807830 0.587445410 O1 O 0.203337260 1.019821140 0.312487220 O2 O 1.296860600 1.019842890 0.687645570 O3 O 0.749884110 0.118391720 0.499938750 N1 N 0.371905640 0.933355670 0.319361590 N2 N 1.150665100 0.933394040 0.586532970 N3 N 0.761175810 0.291410540 0.452871300 N4 N 0.349524760 0.933335550 0.413586670 N5 N 1.128283950 0.933374640 0.680757990 N6 N 0.738794470 0.291390820 0.547096370 #END data_T2_00035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.3618 _cell_length_b 14.6355 _cell_length_c 14.8371 _cell_angle_alpha 113.1263 _cell_angle_beta 33.3426 _cell_angle_gamma 85.5958 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.520563940 0.602541790 0.744400910 C2 C 0.683997730 0.432608140 0.476655430 C3 C 0.615914850 0.382014660 0.484171110 C4 C 0.792033250 0.221732140 0.215189420 C5 C 1.010469970 -0.026217690 -0.160530040 C6 C 0.605320220 0.569037590 0.745460460 C7 C 0.471073150 0.633170670 0.979045250 C8 C 0.581009970 0.587653110 0.936187170 C9 C 0.677293520 0.551524800 0.977798900 C10 C 0.569473510 0.672571400 0.674705330 C11 C 0.405105110 0.823726510 0.848732520 C12 C 0.484915750 0.865244620 0.746291140 C13 C 0.525602380 0.989743080 0.677926540 C14 C 0.955025940 0.407438310 0.252503090 C15 C 0.920388820 0.326452400 0.209013590 C16 C 1.096765970 0.166079410 -0.060248430 C17 C 1.028973920 0.115329580 -0.053074730 C18 C 0.841712890 0.462881010 0.477816870 C19 C 0.951929460 0.417232910 0.434619680 C20 C 0.817951210 0.481250110 0.667922520 C21 C 0.805866340 0.566414780 0.407061420 C22 C 0.885958720 0.607789930 0.304310200 C23 C 0.721855870 0.758842390 0.478027640 H1 H 0.336950980 0.684993110 0.952285330 H2 H 0.433342570 0.464011920 0.690878260 H3 H 0.288505760 0.715157600 1.185744340 H4 H 0.222543190 0.905701550 1.055422810 H5 H 0.643816040 0.172976100 0.284191220 H6 H 0.338785470 0.701914620 1.326345340 H7 H 0.199928020 1.103073780 1.051773020 H8 H 1.138643310 0.324978030 0.044609530 H9 H 1.279327820 0.084105920 -0.266946560 H10 H 1.134496090 0.335249310 0.227913700 H11 H 1.068530930 0.525794670 0.097595840 H12 H 1.331041050 -0.135635180 -0.493884750 H13 H 1.026009290 0.393306220 0.548272200 H14 H 0.887152560 0.794463930 0.273699730 O1 O 1.065674830 -0.133764180 -0.293942870 O2 O 0.665030050 0.560977450 1.074870010 O3 O 0.482656320 1.087860870 0.714218270 N1 N 0.786233350 0.133210190 0.143664320 N2 N 0.500921470 0.627952540 1.118464640 N3 N 0.371023080 1.003212550 0.861681880 N4 N 1.156353660 -0.032999060 -0.275385770 N5 N 0.871042350 0.461742340 0.699413770 N6 N 0.741144220 0.837002420 0.442630540 #END data_T2_00036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.0531 _cell_length_b 14.9146 _cell_length_c 9.7728 _cell_angle_alpha 90.0 _cell_angle_beta 101.0385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165996070 0.756652290 0.645157960 C2 C 0.135705780 0.712411450 0.517782050 C3 C 0.141117990 0.722294100 0.380135170 C4 C 0.109839260 0.676205720 0.278741630 C5 C 0.068122820 0.615595070 0.075767650 C6 C 0.132292210 0.809119090 0.717720480 C7 C 0.134828910 0.900343600 0.748217180 C8 C 0.100677170 0.935609820 0.815017590 C9 C 0.053664220 1.025135450 0.922462400 C10 C 0.185359600 0.680314450 0.744128480 C11 C 0.232517660 0.663212960 0.796783310 C12 C 0.242998060 0.590123560 0.885735840 C13 C 0.278357540 0.479666000 1.034057570 C14 C 0.100725260 0.657063820 0.709719430 C15 C 0.100191920 0.658225250 0.552910280 C16 C 0.068877990 0.612072130 0.451590300 C17 C 0.074242840 0.621893510 0.313951470 C18 C 0.096778070 0.754932650 0.752848830 C19 C 0.062588150 0.790120430 0.819672780 C20 C 0.065080590 0.881297710 0.850227420 C21 C 0.149845470 0.626127840 0.779256820 C22 C 0.160277240 0.552990570 0.868238590 C23 C 0.207401730 0.535811430 0.920945690 H1 H 0.193580480 0.798741000 0.617867790 H2 H 0.168549210 0.764137190 0.353014600 H3 H 0.162257920 0.942188400 0.721087080 H4 H 0.259944040 0.705060060 0.769642300 H5 H 0.125258100 0.702069230 0.075547850 H6 H 0.112024170 1.077002360 0.850711740 H7 H 0.317727650 0.577618370 0.952842890 H8 H 0.073139340 0.614975040 0.737000340 H9 H 0.041453830 0.570218070 0.478728450 H10 H 0.035161790 0.748268060 0.846801620 H11 H 0.132848190 0.511140730 0.895357150 H12 H 0.022013840 0.544541690 0.177670460 H13 H 0.008780350 0.919474850 0.952837600 H14 H 0.214483260 0.420091880 1.054968000 O1 O 0.054914440 0.597120140 -0.046043200 O2 O 0.037535900 1.089567440 0.972098240 O3 O 0.307713100 0.433654670 1.106224310 N1 N 0.105300820 0.671118560 0.134709090 N2 N 0.092917940 1.021828370 0.859768530 N3 N 0.285328350 0.554731240 0.955334430 N4 N 0.049696380 0.586278500 0.189709750 N5 N 0.037313270 0.936988460 0.914768460 N6 N 0.229723720 0.469891050 1.010334510 #END data_T2_00037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.9302 _cell_length_b 10.8518 _cell_length_c 12.9639 _cell_angle_alpha 90.0 _cell_angle_beta 79.362 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086225310 0.802832580 0.089188410 C2 C 0.125935740 0.797835930 -0.003805190 C3 C 0.128196760 0.725205720 -0.093102940 C4 C 0.167448680 0.733898610 -0.169249200 C5 C 0.223748020 0.714414610 -0.315524110 C6 C 0.106122190 0.771683630 0.186562420 C7 C 0.091723290 0.677044390 0.257369490 C8 C 0.114308600 0.663735610 0.341367480 C9 C 0.139844120 0.603659410 0.490644800 C10 C 0.071613250 0.937959680 0.100828070 C11 C 0.028202970 0.983137250 0.099502500 C12 C 0.021770980 1.109678090 0.111340880 C13 C -0.006246650 1.307707670 0.127434930 C14 C 0.152027850 0.947555080 0.112619010 C15 C 0.161738910 0.876579730 0.008943590 C16 C 0.201025250 0.885380950 -0.067170490 C17 C 0.203335090 0.812825500 -0.156470860 C18 C 0.141925640 0.850427770 0.199311270 C19 C 0.164552600 0.837221250 0.283302010 C20 C 0.150195170 0.742662360 0.354145970 C21 C 0.107416710 1.016704010 0.113576820 C22 C 0.101031890 1.143313050 0.125435060 C23 C 0.057657310 1.188604870 0.124119220 H1 H 0.058416370 0.741666870 0.079283240 H2 H 0.100542520 0.664401800 -0.102947800 H3 H 0.064071410 0.616234160 0.247520480 H4 H 0.000553850 0.922319370 0.089649020 H5 H 0.162864470 0.613542180 -0.298867970 H6 H 0.086047060 0.512153780 0.439187300 H7 H -0.047693300 1.156702620 0.106643860 H8 H 0.179838680 1.008716710 0.122518820 H9 H 0.228673360 0.946205910 -0.057324110 H10 H 0.192203020 0.898040000 0.293144380 H11 H 0.128685070 1.204124130 0.135273520 H12 H 0.266949840 0.842462190 -0.261805700 H13 H 0.190131840 0.741075190 0.476251520 H14 H 0.056391890 1.385622480 0.143708470 O1 O 0.244929520 0.681862180 -0.399830360 O2 O 0.144031340 0.548705010 0.569563020 O3 O -0.031625630 1.395275810 0.132775830 N1 N 0.180686560 0.675878460 -0.265683000 N2 N 0.108837040 0.581029950 0.424675340 N3 N -0.016264520 1.183923550 0.113653630 N4 N 0.236744000 0.799168660 -0.245722170 N5 N 0.164894710 0.704319630 0.444635880 N6 N 0.039793130 1.307213630 0.133614070 #END data_T2_00038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.8547 _cell_length_b 13.1177 _cell_length_c 19.6274 _cell_angle_alpha 90.0 _cell_angle_beta 57.7455 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273625010 0.557488380 0.263395330 C2 C 0.268529870 0.507682540 0.336605160 C3 C 0.203988070 0.502254400 0.413842350 C4 C 0.211030310 0.453479440 0.472468620 C5 C 0.192775750 0.382401900 0.588804920 C6 C 0.336764540 0.637110950 0.232434780 C7 C 0.329610300 0.740545510 0.222068920 C8 C 0.394055100 0.800651530 0.193064430 C9 C 0.481737230 0.930509230 0.147667440 C10 C 0.302684050 0.474918600 0.198472520 C11 C 0.266858270 0.441946110 0.159574370 C12 C 0.302620640 0.365607120 0.102036790 C13 C 0.337364750 0.243639180 0.003983060 C14 C 0.401000000 0.480362490 0.230247340 C15 C 0.337834780 0.465718260 0.318569140 C16 C 0.344963400 0.416893430 0.377154890 C17 C 0.280496320 0.411417540 0.454390700 C18 C 0.406069900 0.595146520 0.214398720 C19 C 0.470587040 0.655183550 0.185381240 C20 C 0.463521310 0.758589820 0.174986550 C21 C 0.371989420 0.432953980 0.180436450 C22 C 0.407834310 0.356584850 0.122886870 C23 C 0.372086500 0.323545270 0.083958860 H1 H 0.219792010 0.590083640 0.277407380 H2 H 0.150463450 0.534657310 0.427765490 H3 H 0.276084350 0.772950240 0.235997920 H4 H 0.213330860 0.474353330 0.173510120 H5 H 0.104248860 0.454934770 0.586123530 H6 H 0.368795590 0.956726150 0.182253230 H7 H 0.236614060 0.327886980 0.050729450 H8 H 0.454831180 0.447766830 0.216240740 H9 H 0.398488080 0.384477250 0.363219810 H10 H 0.524110450 0.622769220 0.171451900 H11 H 0.461356530 0.324173350 0.108963950 H12 H 0.305728650 0.332938150 0.533690360 H13 H 0.570276140 0.834729740 0.129818170 H14 H 0.438094830 0.205891850 -0.001705030 O1 O 0.163514260 0.354764250 0.658041200 O2 O 0.510981130 1.013831350 0.127575110 O3 O 0.337364550 0.187885810 -0.045163710 N1 N 0.159283050 0.434857780 0.553790750 N2 N 0.406733760 0.904229120 0.176027140 N3 N 0.283105460 0.316047810 0.052984450 N4 N 0.267794530 0.369153690 0.525551530 N5 N 0.515245210 0.838525230 0.147788390 N6 N 0.391616960 0.250343590 0.024745590 #END data_T2_00039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9668 _cell_length_b 14.8605 _cell_length_c 25.6137 _cell_angle_alpha 90.0 _cell_angle_beta 45.4851 _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 0.128529160 0.992531580 0.780708160 C2 C 0.199261500 1.012333060 0.781708630 C3 C 0.210710640 0.965681240 0.821777170 C4 C 0.279255890 0.994227160 0.815224950 C5 C 0.380826700 1.014092020 0.823500100 C6 C 0.076169250 1.080006300 0.803210430 C7 C -0.015910350 1.090276140 0.861371170 C8 C -0.050914730 1.175753530 0.872907930 C9 C -0.140445560 1.300679020 0.914559260 C10 C 0.179626080 0.976739070 0.700461020 C11 C 0.174565410 0.900163110 0.672221460 C12 C 0.226606080 0.898770410 0.597337320 C13 C 0.297728850 0.863367570 0.479490510 C14 C 0.230106810 1.126320700 0.697741950 C15 C 0.254529950 1.085127850 0.736566550 C16 C 0.323134150 1.113755520 0.729952260 C17 C 0.334652880 1.067191140 0.769977900 C18 C 0.131438010 1.152801630 0.758068170 C19 C 0.096514440 1.238351940 0.769545320 C20 C 0.004482220 1.248717860 0.827660980 C21 C 0.234894980 1.049534360 0.655318630 C22 C 0.286989400 1.048238210 0.580396230 C23 C 0.282002960 0.971734210 0.552090350 H1 H 0.085600740 0.935988900 0.815773070 H2 H 0.168028970 0.909456540 0.856634430 H3 H -0.058591500 1.034053200 0.896232120 H4 H 0.131884550 0.843942390 0.707086880 H5 H 0.283463310 0.912108950 0.881995170 H6 H -0.193763610 1.174477720 0.965355260 H7 H 0.207397850 0.774115550 0.567053500 H8 H 0.273037200 1.182863730 0.662679310 H9 H 0.365821480 1.169970760 0.695082360 H10 H 0.139202250 1.294568930 0.734679040 H11 H 0.329677220 1.104457750 0.545534450 H12 H 0.444137250 1.123734420 0.750760390 H13 H -0.033090350 1.386103250 0.834119700 H14 H 0.368070410 0.985742010 0.435818890 O1 O 0.421621620 1.004915400 0.840563170 O2 O -0.205185260 1.349516890 0.950045450 O3 O 0.321721300 0.823664180 0.426902900 N1 N 0.308615740 0.963610870 0.846725970 N2 N -0.137774100 1.209029970 0.924706340 N3 N 0.237443060 0.834550700 0.552146530 N4 N 0.395150310 1.077586450 0.776046420 N5 N -0.051239510 1.323005800 0.854027100 N6 N 0.323977900 0.948526470 0.481467040 #END data_T2_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 39.7476 _cell_length_b 7.1561 _cell_length_c 23.8262 _cell_angle_alpha 90.0 _cell_angle_beta 41.8379 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370012580 0.439066470 0.500293320 C2 C 0.346343950 0.524089090 0.582399320 C3 C 0.312520060 0.435449080 0.660309840 C4 C 0.295240560 0.537065330 0.727699810 C5 C 0.256115720 0.641558060 0.856678310 C6 C 0.356707030 0.570785050 0.468481860 C7 C 0.331591970 0.521426040 0.450591870 C8 C 0.323029230 0.662329000 0.422151630 C9 C 0.299998290 0.839313360 0.374264070 C10 C 0.427135510 0.453795240 0.437167570 C11 C 0.461236620 0.306057580 0.392974110 C12 C 0.511902990 0.348555030 0.338230580 C13 C 0.598184160 0.343922610 0.241801900 C14 C 0.399467190 0.777562750 0.481537980 C15 C 0.362370310 0.708265210 0.572194360 C16 C 0.345119720 0.810087860 0.639551810 C17 C 0.311304200 0.721669590 0.717471150 C18 C 0.372733420 0.754962440 0.458276900 C19 C 0.364191930 0.896068770 0.429833790 C20 C 0.339092770 0.846933840 0.411923020 C21 C 0.443161960 0.637972670 0.426962620 C22 C 0.493836340 0.680698340 0.372216120 C23 C 0.527966620 0.533158840 0.328001890 H1 H 0.357562920 0.296009780 0.508222810 H2 H 0.300148040 0.293201910 0.668184810 H3 H 0.319216370 0.379182120 0.458473020 H4 H 0.448856790 0.163817520 0.400862330 H5 H 0.243689720 0.371033790 0.840604570 H6 H 0.283869030 0.552074840 0.398944910 H7 H 0.556851580 0.098545690 0.277696470 H8 H 0.411914240 0.920621110 0.473614270 H9 H 0.357502160 0.952322220 0.631664560 H10 H 0.376570830 1.038306360 0.421952570 H11 H 0.506211050 0.822940210 0.364341630 H12 H 0.290280690 0.906461740 0.810937470 H13 H 0.330460880 1.087502570 0.369275810 H14 H 0.603442700 0.633974620 0.248027970 O1 O 0.230074390 0.648290090 0.930728720 O2 O 0.282852770 0.886070840 0.350628360 O3 O 0.641395020 0.290388480 0.191386230 N1 N 0.262052750 0.492591590 0.812117450 N2 N 0.299629440 0.661940800 0.399006780 N3 N 0.554973670 0.237726430 0.285573740 N4 N 0.287145470 0.780958230 0.796139410 N5 N 0.324721850 0.950307890 0.383029220 N6 N 0.580066220 0.526093570 0.269596100 #END data_T2_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 11.8662 _cell_length_b 12.9263 _cell_length_c 22.0548 _cell_angle_alpha 90.0 _cell_angle_beta 42.0965 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852111920 0.312580010 0.441179140 C2 C 0.680749560 0.360878080 0.523337640 C3 C 0.624802480 0.457063500 0.525750380 C4 C 0.464065230 0.487224570 0.607390410 C5 C 0.213162950 0.571730890 0.723484270 C6 C 0.932141230 0.288492540 0.470695310 C7 C 1.087622570 0.323809920 0.428840340 C8 C 1.138363580 0.293078620 0.466198040 C9 C 1.277754870 0.265196460 0.500558830 C10 C 0.815968460 0.208002460 0.425880350 C11 C 0.873708620 0.175657760 0.346356260 C12 C 0.826673370 0.077253320 0.346038330 C13 C 0.785601110 -0.075523230 0.310867550 C14 C 0.665706360 0.195070590 0.582119030 C15 C 0.579326300 0.296940920 0.600023070 C16 C 0.418493740 0.327007020 0.681738910 C17 C 0.362406080 0.423138780 0.684254130 C18 C 0.830717350 0.224555070 0.547381310 C19 C 0.881311420 0.193752200 0.584830590 C20 C 1.036704380 0.228992860 0.543062010 C21 C 0.714544340 0.144064910 0.502566380 C22 C 0.667398850 0.045600810 0.502345670 C23 C 0.725014480 0.013167600 0.422901850 H1 H 0.930888290 0.362245490 0.381616040 H2 H 0.703133790 0.506434430 0.466520510 H3 H 1.165948560 0.373187470 0.369614640 H4 H 0.952028930 0.225043050 0.287135400 H5 H 0.406703920 0.637804400 0.594115550 H6 H 1.381347820 0.357162620 0.390021090 H7 H 0.930748270 0.045251040 0.216370600 H8 H 0.586923010 0.145410660 0.641685740 H9 H 0.340164010 0.277619960 0.740958950 H10 H 0.802976520 0.144371640 0.644054750 H11 H 0.589058880 -0.003772290 0.561574600 H12 H 0.111850690 0.451929630 0.817051920 H13 H 1.086496980 0.171285900 0.612956350 H14 H 0.635897890 -0.140624730 0.439306490 O1 O 0.102675950 0.636093040 0.766371800 O2 O 1.382814620 0.267478280 0.498300810 O3 O 0.790964610 -0.142189430 0.270227240 N1 N 0.370961150 0.576107020 0.633014230 N2 N 1.282618620 0.313610800 0.442115030 N3 N 0.861180240 0.021842490 0.279676620 N4 N 0.212161430 0.475999810 0.753081490 N5 N 1.123818480 0.213504110 0.562182700 N6 N 0.702379800 -0.078264460 0.399744300 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.52 _cell_length_b 7.3187 _cell_length_c 26.0185 _cell_angle_alpha 90.0 _cell_angle_beta 120.2187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178181600 0.644790330 0.320973300 C2 C 0.130140420 0.643899690 0.337145080 C3 C 0.104709060 0.797367830 0.346371330 C4 C 0.061473350 0.767614020 0.360780130 C5 C -0.010543660 0.792699060 0.385123880 C6 C 0.228424860 0.531840550 0.368858260 C7 C 0.285656430 0.591068180 0.404764530 C8 C 0.325101380 0.467044320 0.445853230 C9 C 0.405672370 0.318150090 0.519426950 C10 C 0.154319050 0.535679290 0.263203610 C11 C 0.149216970 0.598159870 0.210264650 C12 C 0.126308810 0.477397380 0.162485960 C13 C 0.091798320 0.334525460 0.072046150 C14 C 0.146512950 0.318767460 0.330179220 C15 C 0.112909520 0.466510170 0.342153960 C16 C 0.069659030 0.436534140 0.356560120 C17 C 0.044202350 0.589812150 0.365800640 C18 C 0.211193900 0.354449940 0.373867280 C19 C 0.250605950 0.230230860 0.414953450 C20 C 0.307830460 0.289242090 0.450873930 C21 C 0.137087980 0.358288590 0.268212540 C22 C 0.114166800 0.237324490 0.220453640 C23 C 0.109037870 0.299595850 0.167506420 H1 H 0.191564670 0.782578650 0.317083640 H2 H 0.118015130 0.934363360 0.342496760 H3 H 0.298961690 0.728068240 0.400893340 H4 H 0.162521520 0.735165160 0.206397570 H5 H 0.029111340 1.024275310 0.372810170 H6 H 0.410159320 0.589818630 0.495760540 H7 H 0.122796870 0.604827830 0.086185740 H8 H 0.133128050 0.180983730 0.334070830 H9 H 0.056349640 0.299531310 0.360422390 H10 H 0.237295800 0.093232420 0.418819050 H11 H 0.100856210 0.100330720 0.224323460 H12 H -0.020981610 0.508577340 0.387371820 H13 H 0.360067030 0.074118800 0.510321610 H14 H 0.072705080 0.089128120 0.100747790 O1 O -0.045545140 0.855645730 0.397180890 O2 O 0.454937500 0.285008300 0.558662920 O3 O 0.077499700 0.304731130 0.020713100 N1 N 0.027779760 0.886900740 0.372641120 N2 N 0.384204820 0.480524440 0.487653170 N3 N 0.115428680 0.494544650 0.104550480 N4 N 0.000801080 0.609159920 0.380483530 N5 N 0.357226110 0.202783830 0.495495890 N6 N 0.088449820 0.216803780 0.112393030 #END data_T2_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 12.6329 _cell_length_b 11.4557 _cell_length_c 19.7485 _cell_angle_alpha 90.0 _cell_angle_beta 55.4132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.685570760 0.840850230 0.069741190 C2 C 0.799916010 0.881592400 -0.014382000 C3 C 0.851277040 0.993768400 -0.033916870 C4 C 0.955904490 1.013375600 -0.114300790 C5 C 1.125739110 1.089989840 -0.236100220 C6 C 0.587590700 0.790650030 0.055426660 C7 C 0.460375070 0.826349460 0.094596720 C8 C 0.386386750 0.769452900 0.072936290 C9 C 0.226582520 0.704869680 0.059521420 C10 C 0.734007330 0.737646970 0.094166200 C11 C 0.729953460 0.728800480 0.165893040 C12 C 0.779166190 0.627353500 0.176793660 C13 C 0.846747600 0.480551400 0.223470410 C14 C 0.780320630 0.676113310 -0.038496420 C15 C 0.851469390 0.791958710 -0.073274070 C16 C 0.956143710 0.811441740 -0.153711360 C17 C 1.007577820 0.923533540 -0.173329790 C18 C 0.639144360 0.701015860 -0.003465860 C19 C 0.565243040 0.644021040 -0.025199140 C20 C 0.438059950 0.679610790 0.013907070 C21 C 0.785561190 0.648012710 0.035273650 C22 C 0.834820590 0.546473090 0.046097860 C23 C 0.830839400 0.537511580 0.117764820 H1 H 0.645529190 0.910475270 0.115483150 H2 H 0.811464210 1.062986210 0.011571270 H3 H 0.420564590 0.895573420 0.140080220 H4 H 0.690145230 0.798031630 0.211371210 H5 H 1.017612660 1.192266080 -0.129225050 H6 H 0.194429230 0.839679460 0.141423540 H7 H 0.762214590 0.634334400 0.291504660 H8 H 0.820366590 0.606493750 -0.084242540 H9 H 0.995961850 0.742210310 -0.199189300 H10 H 0.605063420 0.574795640 -0.070681620 H11 H 0.874642660 0.477254490 0.000610160 H12 H 1.167486470 0.931687620 -0.300433460 H13 H 0.344301480 0.579099000 -0.029783530 H14 H 0.912085930 0.373754630 0.120296980 O1 O 1.205259770 1.157105470 -0.287063010 O2 O 0.124058990 0.693996550 0.068423180 O3 O 0.869821220 0.424297890 0.265538640 N1 N 1.028957900 1.112530110 -0.153829680 N2 N 0.258968830 0.782736920 0.099322470 N3 N 0.790027280 0.590645640 0.239717500 N4 N 1.109675780 0.972189570 -0.246037680 N5 N 0.339686840 0.642396830 0.007114030 N6 N 0.870745600 0.450305300 0.147509060 #END data_T2_00044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 68.7303 _cell_length_b 10.5296 _cell_length_c 83.9613 _cell_angle_alpha 90.0 _cell_angle_beta 175.8504 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220886670 0.909245760 0.046283900 C2 C -0.028757340 0.930845540 -0.167829510 C3 C -0.044451580 1.009438060 -0.193938190 C4 C -0.290947930 1.016213480 -0.402976540 C5 C -0.645142530 1.060097870 -0.708933320 C6 C 0.139503530 0.943545110 -0.003126250 C7 C 0.265303420 1.032834080 0.109270890 C8 C 0.160347310 1.050294720 0.038781400 C9 C 0.067395840 1.113884400 -0.011458130 C10 C 0.271158240 0.765925780 0.087288650 C11 C 0.507617000 0.705863350 0.275670000 C12 C 0.513338190 0.573938190 0.281174970 C13 C 0.624644700 0.361822820 0.371183440 C14 C -0.189690330 0.781430570 -0.279126990 C15 C -0.252152380 0.861301010 -0.344885610 C16 C -0.498867280 0.867975390 -0.554094280 C17 C -0.514862360 0.946507240 -0.580444300 C18 C -0.083893140 0.874000320 -0.180183660 C19 C -0.189117350 0.891370010 -0.250889260 C20 C -0.063567870 0.980588660 -0.138686930 C21 C 0.047761470 0.696380800 -0.089768870 C22 C 0.053198750 0.564400240 -0.084488120 C23 C 0.289424380 0.504232030 0.103707680 H1 H 0.394401700 0.963266440 0.183806190 H2 H 0.128093710 1.063136010 -0.057183840 H3 H 0.437835820 1.086539440 0.246014330 H4 H 0.680134610 0.759577560 0.412400970 H5 H -0.264586630 1.143036980 -0.401500370 H6 H 0.387761390 1.192268990 0.237054590 H7 H 0.897885640 0.503766950 0.587329490 H8 H -0.363216560 0.727414880 -0.416659040 H9 H -0.671382730 0.814253890 -0.690824710 H10 H -0.361645440 0.837655790 -0.387630350 H11 H -0.119344010 0.510694870 -0.221241500 H12 H -0.914030470 0.940860660 -0.916229840 H13 H -0.261678960 0.990091000 -0.277671800 H14 H 0.248443370 0.301590660 0.072601630 O1 O -0.778914000 1.103578990 -0.828890960 O2 O 0.077921720 1.168230590 0.009825480 O3 O 0.747920810 0.263931430 0.469873980 N1 N -0.375321920 1.083676420 -0.485194140 N2 N 0.234851010 1.129740580 0.112080600 N3 N 0.712040470 0.485731690 0.439749460 N4 N -0.725094110 0.974789620 -0.762412960 N5 N -0.114922420 1.020854400 -0.165139240 N6 N 0.362266970 0.376845090 0.162529540 #END data_T2_00045 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 15.3203 _cell_length_b 21.3756 _cell_length_c 7.3335 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.888365820 0.721633800 0.574069070 C2 C 0.890390370 0.787677580 0.654275630 C3 C 0.892065260 0.843215140 0.555283530 C4 C 0.893748710 0.898767340 0.654052190 C5 C 0.896870880 1.001292890 0.749998640 C6 C 0.967149470 0.687346330 0.654275290 C7 C 1.033392400 0.658506170 0.555282510 C8 C 1.099650500 0.629656830 0.654053760 C9 C 1.221935830 0.576411990 0.750000410 C10 C 0.807545750 0.689875440 0.654275420 C11 C 0.739570790 0.663185300 0.555283850 C12 C 0.671575990 0.636491890 0.654054540 C13 C 0.546083370 0.587229430 0.750000850 C14 C 0.888365950 0.721634060 0.925931190 C15 C 0.890390370 0.787677610 0.845724170 C16 C 0.892065310 0.843215350 0.944715370 C17 C 0.893748660 0.898767390 0.845945820 C18 C 0.967149630 0.687346400 0.845725060 C19 C 1.033392440 0.658506510 0.944718430 C20 C 1.099650730 0.629656900 0.845947790 C21 C 0.807545760 0.689875540 0.845725330 C22 C 0.739571020 0.663185590 0.944717600 C23 C 0.671575910 0.636491910 0.845947740 H1 H 0.888366670 0.721635830 0.425362750 H2 H 0.892057010 0.843211560 0.407426190 H3 H 1.033388060 0.658506670 0.407425160 H4 H 0.739571270 0.663190420 0.407426370 H5 H 0.896150520 0.977661560 0.471713780 H6 H 1.193743220 0.588676560 0.471715250 H7 H 0.574999110 0.598596040 0.471716050 H8 H 0.888366830 0.721636190 1.074637520 H9 H 0.892056960 0.843212270 1.092572710 H10 H 1.033387960 0.658507410 1.092575780 H11 H 0.739571620 0.663190820 1.092575080 H12 H 0.896150570 0.977661870 1.028283760 H13 H 1.193742770 0.588675410 1.028285490 H14 H 0.575000100 0.598595130 1.028286430 O1 O 0.898594830 1.057910850 0.749998600 O2 O 1.289457220 0.546998390 0.750000780 O3 O 0.476774910 0.560034860 0.750001350 N1 N 0.895639170 0.961115310 0.600122300 N2 N 1.174009940 0.597271980 0.600123920 N3 N 0.595262220 0.606533150 0.600124410 N4 N 0.895639070 0.961115380 0.899875560 N5 N 1.174010230 0.597272360 0.899877310 N6 N 0.595262230 0.606533520 0.899878070 #END data_T2_00046 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 23.8716 _cell_length_b 54.0321 _cell_length_c 7.2219 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.904987570 0.806544510 0.735894980 C2 C 0.958149770 0.818080910 0.655054790 C3 C 1.002509150 0.827932790 0.756081770 C4 C 1.047297840 0.837601870 0.656297680 C5 C 1.129771180 0.855532600 0.559808600 C6 C 0.855895730 0.820934100 0.652570570 C7 C 0.814256450 0.833189170 0.751508460 C8 C 0.773025400 0.845259110 0.649631620 C9 C 0.696745830 0.867617020 0.549285080 C10 C 0.901429560 0.780387040 0.655729310 C11 C 0.898100520 0.758548160 0.757322660 C12 C 0.895194000 0.736516150 0.658103790 C13 C 0.889649190 0.695935880 0.562662190 C14 C 0.905734610 0.806211030 0.378605690 C15 C 0.958556150 0.817899430 0.460653320 C16 C 1.003335920 0.827563670 0.360643290 C17 C 1.047705230 0.837419960 0.461444270 C18 C 0.856302110 0.820752660 0.458167840 C19 C 0.815083350 0.832820060 0.356065830 C20 C 0.773432700 0.845077270 0.454777790 C21 C 0.901836000 0.780205560 0.461326460 C22 C 0.898927300 0.758179090 0.361882240 C23 C 0.895601350 0.736334230 0.463250810 H1 H 0.904673330 0.806686040 0.886894970 H2 H 1.002194660 0.828070230 0.906219810 H3 H 0.813944210 0.833328290 0.901646480 H4 H 0.897790690 0.758689290 0.907460750 H5 H 1.110218190 0.851642360 0.842169730 H6 H 0.713779340 0.862703450 0.832535650 H7 H 0.890395740 0.705531780 0.844782170 H8 H 0.906051740 0.806070650 0.227605700 H9 H 1.003649550 0.827420860 0.210505510 H10 H 0.815399140 0.832678900 0.205928020 H11 H 0.899245210 0.758039960 0.211744220 H12 H 1.111399800 0.851114810 0.277015170 H13 H 0.714959910 0.862175540 0.267380790 H14 H 0.891576110 0.705004270 0.279627130 O1 O 1.175203260 0.865484700 0.560326220 O2 O 0.654503470 0.880010120 0.547672270 O3 O 0.886484610 0.673576110 0.563757890 N1 N 1.097215560 0.848610260 0.711629510 N2 N 0.726396690 0.858959670 0.702617620 N3 N 0.891582530 0.711944910 0.714072590 N4 N 1.097851890 0.848326080 0.407252830 N5 N 0.727033180 0.858675660 0.398240790 N6 N 0.892219080 0.711660830 0.409695500 #END data_T2_00047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2922 _cell_length_b 15.4919 _cell_length_c 9.8192 _cell_angle_alpha 90.0 _cell_angle_beta 58.7658 _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 0.661742360 0.498807220 0.164284060 C2 C 0.728639380 0.461146880 0.215036550 C3 C 0.717892080 0.469534920 0.364576010 C4 C 0.786748600 0.430303020 0.387180840 C5 C 0.879089660 0.378701300 0.484316730 C6 C 0.724697900 0.554740430 0.017901090 C7 C 0.710644400 0.641851680 0.001644080 C8 C 0.776188010 0.681354870 -0.141590330 C9 C 0.862403850 0.775054380 -0.350514510 C10 C 0.628721590 0.422581950 0.105451510 C11 C 0.533969500 0.398547970 0.162855120 C12 C 0.518795450 0.326875750 0.093310020 C13 C 0.456040310 0.215388060 0.020392160 C14 C 0.803353670 0.414075700 -0.061594400 C15 C 0.805690130 0.415044370 0.092135690 C16 C 0.874623700 0.375756230 0.114579530 C17 C 0.863978470 0.384093280 0.263994340 C18 C 0.801749260 0.508637710 -0.105000560 C19 C 0.867377730 0.548071970 -0.248354810 C20 C 0.853418220 0.635145250 -0.264777230 C21 C 0.705772940 0.376479080 -0.017450110 C22 C 0.690702030 0.304768960 -0.087142550 C23 C 0.596025110 0.280666080 -0.029876250 H1 H 0.601895270 0.534617100 0.259749200 H2 H 0.658378320 0.505134580 0.459492150 H3 H 0.651135070 0.677453320 0.096564560 H4 H 0.474465390 0.434152230 0.257780390 H5 H 0.754706700 0.452282510 0.626377060 H6 H 0.739424870 0.815142250 -0.137918830 H7 H 0.367406620 0.302761790 0.201671770 H8 H 0.863203900 0.378265980 -0.157053950 H9 H 0.934124010 0.340144940 0.019661660 H10 H 0.926882390 0.512462640 -0.343268480 H11 H 0.750212050 0.269162480 -0.182052200 H12 H 0.978705080 0.318255440 0.269085950 H13 H 0.963422330 0.681115170 -0.495212140 H14 H 0.591405110 0.168735770 -0.155622010 O1 O 0.908758920 0.362964170 0.571972220 O2 O 0.888680510 0.839553460 -0.431886960 O3 O 0.400061200 0.166570990 0.014156990 N1 N 0.797710980 0.425953460 0.518332070 N2 N 0.783424710 0.765370520 -0.196571120 N3 N 0.435445430 0.286116200 0.121041340 N4 N 0.918350200 0.353770110 0.325904820 N5 N 0.904064380 0.693187350 -0.388998170 N6 N 0.556085040 0.213932750 -0.071385750 #END data_T2_00048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0435 _cell_length_b 11.6616 _cell_length_c 16.5248 _cell_angle_alpha 90.0 _cell_angle_beta 77.1007 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405401290 1.237982460 0.696132210 C2 C 0.423308210 1.111885400 0.680399650 C3 C 0.479234970 1.071153040 0.632459610 C4 C 0.486617480 0.952805470 0.625773670 C5 C 0.521434380 0.768262250 0.595405880 C6 C 0.344482220 1.254290600 0.667776500 C7 C 0.334113200 1.333319730 0.609209340 C8 C 0.275183600 1.334766340 0.591902960 C9 C 0.187620870 1.371315810 0.541944910 C10 C 0.389343350 1.253364330 0.790441670 C11 C 0.416713200 1.331580880 0.835018490 C12 C 0.395535830 1.332207740 0.920880120 C13 C 0.377650600 1.367239120 1.061328140 C14 C 0.319019050 1.099924230 0.769556560 C15 C 0.376307480 1.036767950 0.720350020 C16 C 0.383629350 0.918353900 0.713723880 C17 C 0.439507530 0.877513340 0.665816930 C18 C 0.297481190 1.179172610 0.707727000 C19 C 0.238506660 1.180518800 0.690474410 C20 C 0.228073480 1.259474010 0.631946090 C21 C 0.342342350 1.178246250 0.830392290 C22 C 0.321107110 1.178780880 0.916282970 C23 C 0.348425970 1.256915820 0.960923350 H1 H 0.441909700 1.296326480 0.665099420 H2 H 0.515534210 1.129172120 0.601613670 H3 H 0.370413740 1.391332900 0.578358450 H4 H 0.453015130 1.389587400 0.804161650 H5 H 0.576299440 0.911309720 0.548949880 H6 H 0.270690580 1.463414760 0.500012710 H7 H 0.444672330 1.459659360 0.975501520 H8 H 0.282512550 1.041574250 0.800586070 H9 H 0.347330780 0.860344640 0.744585820 H10 H 0.202209330 1.122503760 0.721331480 H11 H 0.284810870 1.120759510 0.947134100 H12 H 0.439661350 0.692931580 0.665091540 H13 H 0.134051730 1.245038580 0.616155480 H14 H 0.308033200 1.241282770 1.091643110 O1 O 0.553669270 0.687140750 0.567579400 O2 O 0.152270120 1.412303330 0.503311280 O3 O 0.380789080 1.407359820 1.127832810 N1 N 0.535356680 0.884634300 0.583883410 N2 N 0.249497050 1.401054250 0.538099440 N3 N 0.412222580 1.397566210 0.982860000 N4 N 0.461767150 0.767022000 0.646434250 N5 N 0.175907560 1.283441420 0.600649860 N6 N 0.338633090 1.279953290 1.045410710 #END data_T2_00049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.5619 _cell_length_b 41.7435 _cell_length_c 12.4917 _cell_angle_alpha 90.0 _cell_angle_beta 32.828 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192648720 0.910454070 0.014181210 C2 C 0.323151990 0.927246690 -0.013728640 C3 C 0.261566110 0.939858420 0.135833340 C4 C 0.403570780 0.954259260 0.079818300 C5 C 0.576764400 0.980063620 0.066191060 C6 C 0.218767650 0.928873160 -0.112793260 C7 C 0.069389380 0.942857400 -0.046546020 C8 C 0.123584810 0.958627370 -0.185900520 C9 C 0.134720070 0.986953680 -0.353330560 C10 C 0.283733030 0.877407280 -0.081076480 C11 C 0.189005270 0.848117000 0.011861270 C12 C 0.297867610 0.820602380 -0.100789410 C13 C 0.409899630 0.769043180 -0.218932550 C14 C 0.554870300 0.913626340 -0.351606850 C15 C 0.520237050 0.928972680 -0.212754370 C16 C 0.662463510 0.943369360 -0.269011390 C17 C 0.601114070 0.955989240 -0.119670070 C18 C 0.415853950 0.930599210 -0.311820270 C19 C 0.470291070 0.946368400 -0.451394870 C20 C 0.321128420 0.960357470 -0.385389390 C21 C 0.480819550 0.879133290 -0.280103590 C22 C 0.589904600 0.851628020 -0.392985410 C23 C 0.495410450 0.822332330 -0.300277390 H1 H 0.039565430 0.909114180 0.168774630 H2 H 0.109356290 0.938521910 0.289541150 H3 H -0.082819000 0.941523120 0.107164510 H4 H 0.036798250 0.846785350 0.165574960 H5 H 0.273132970 0.971806220 0.335640930 H6 H -0.131561890 0.978111140 -0.048435690 H7 H 0.120377750 0.778617460 0.074619100 H8 H 0.707955960 0.914967760 -0.506197090 H9 H 0.814675000 0.944698900 -0.422721740 H10 H 0.622503980 0.947700150 -0.605102590 H11 H 0.742118830 0.852962430 -0.546690540 H12 H 0.846089340 0.976823990 -0.242956910 H13 H 0.441393850 0.983128420 -0.627034960 H14 H 0.693333250 0.783635260 -0.503980360 O1 O 0.617862920 0.993835900 0.113747560 O2 O 0.086320840 1.002113580 -0.390716250 O3 O 0.417233360 0.740092710 -0.229084210 N1 N 0.393314210 0.968936540 0.188253530 N2 N 0.014771620 0.974838100 -0.171001270 N3 N 0.250412680 0.788235950 -0.055915090 N4 N 0.701892680 0.971638910 -0.123363390 N5 N 0.323350310 0.977540680 -0.482618150 N6 N 0.558991770 0.790938420 -0.367532200 #END data_T2_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 29.4025 _cell_length_b 10.5371 _cell_length_c 16.0055 _cell_angle_alpha 90.0 _cell_angle_beta 62.2047 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424208700 0.835276770 0.219047510 C2 C 0.437841940 0.976464750 0.205527640 C3 C 0.487214720 1.027015140 0.159206610 C4 C 0.491551630 1.158595970 0.154385330 C5 C 0.519221170 1.366072860 0.127383850 C6 C 0.392155430 0.814968160 0.325513230 C7 C 0.403106850 0.729701650 0.380112190 C8 C 0.369010400 0.725428210 0.476229310 C9 C 0.325748320 0.682171640 0.635503640 C10 C 0.387822410 0.812955270 0.176584220 C11 C 0.395140930 0.726034480 0.105931060 C12 C 0.357413600 0.720114340 0.076760420 C13 C 0.307451850 0.673824510 0.004801400 C14 C 0.344066480 0.979405850 0.292883780 C15 C 0.394236410 1.054885340 0.245702050 C16 C 0.398515370 1.186533310 0.240926630 C17 C 0.447844750 1.237198920 0.194653070 C18 C 0.348549660 0.893389310 0.365688000 C19 C 0.314406620 0.889221740 0.461832990 C20 C 0.325303440 0.804031360 0.516497390 C21 C 0.344216610 0.891376510 0.216758870 C22 C 0.306441190 0.885553580 0.187651610 C23 C 0.313706800 0.798717060 0.117028050 H1 H 0.458080010 0.774367500 0.187842110 H2 H 0.520889640 0.966444090 0.128173680 H3 H 0.436783870 0.669137470 0.349080890 H4 H 0.428820370 0.665477990 0.074901950 H5 H 0.571190440 1.213319550 0.079850990 H6 H 0.394062780 0.587197050 0.545033860 H7 H 0.377319990 0.579581750 -0.032382920 H8 H 0.310197250 1.040321970 0.324088750 H9 H 0.364836670 1.247092790 0.271947450 H10 H 0.280729980 0.949787890 0.492855450 H11 H 0.272766760 0.946127080 0.218676690 H12 H 0.444422680 1.441300460 0.196643960 H13 H 0.267294240 0.815175680 0.661827160 H14 H 0.250551580 0.807560870 0.084411600 O1 O 0.546569340 1.458944920 0.101353980 O2 O 0.313920550 0.636563820 0.712338620 O3 O 0.291933800 0.626574250 -0.046066730 N1 N 0.533950700 1.238776270 0.114396880 N2 N 0.368271910 0.653123180 0.549524910 N3 N 0.352603210 0.645972000 0.009441360 N4 N 0.465677030 1.361560320 0.177298290 N5 N 0.299998370 0.775907830 0.612426560 N6 N 0.284329580 0.768756730 0.072342810 #END data_T2_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 18.5936 _cell_length_b 7.197 _cell_length_c 23.3556 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182123420 0.570729900 0.991201590 C2 C 0.144134310 0.652458210 0.938849900 C3 C 0.112169050 0.551587190 0.894835940 C4 C 0.080201100 0.652229900 0.850807330 C5 C 0.021212700 0.749996600 0.769544320 C6 C 0.258068050 0.652458200 0.991194660 C7 C 0.321930170 0.551586700 0.991197310 C8 C 0.385808450 0.652232350 0.991201710 C9 C 0.503702080 0.749999730 0.991210550 C10 C 0.144160770 0.652458840 1.043565530 C11 C 0.112219310 0.551589030 1.087591040 C12 C 0.080265870 0.652234520 1.131625600 C13 C 0.021289850 0.750002340 1.212894130 C14 C 0.182123390 0.929269540 0.991200900 C15 C 0.144134320 0.847540000 0.938849650 C16 C 0.112169000 0.948409490 0.894835250 C17 C 0.080201050 0.847765210 0.850807070 C18 C 0.258068140 0.847541210 0.991194320 C19 C 0.321930030 0.948413200 0.991196540 C20 C 0.385808600 0.847768070 0.991201340 C21 C 0.144160730 0.847542000 1.043565220 C22 C 0.112219340 0.948413280 1.087590250 C23 C 0.080265810 0.847769400 1.131625380 H1 H 0.182122780 0.419201500 0.991199910 H2 H 0.112165350 0.400923850 0.894841730 H3 H 0.321926780 0.400923370 0.991198570 H4 H 0.112216590 0.400925550 1.087587040 H5 H 0.034808500 0.466430690 0.788275360 H6 H 0.476528420 0.466433400 0.991217360 H7 H 0.034869600 0.466436200 1.194156480 H8 H 0.182122760 1.080797940 0.991198750 H9 H 0.112164980 1.099072810 0.894840320 H10 H 0.321926360 1.099076510 0.991197170 H11 H 0.112216670 1.099076750 1.087585770 H12 H 0.034808430 1.033563010 0.788274400 H13 H 0.476528870 1.033566030 0.991217710 H14 H 0.034870910 1.033568960 1.194156180 O1 O -0.011362810 0.749996220 0.724668360 O2 O 0.568806760 0.750000050 0.991226270 O3 O -0.011289630 0.750003230 1.257768190 N1 N 0.044323190 0.597276190 0.801392480 N2 N 0.457501930 0.597278980 0.991213210 N3 N 0.044402670 0.597281340 1.181047470 N4 N 0.044323130 0.902718030 0.801392090 N5 N 0.457501940 0.902720980 0.991212440 N6 N 0.044402500 0.902723620 1.181046810 #END data_T2_00052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7978 _cell_length_b 12.4362 _cell_length_c 28.8561 _cell_angle_alpha 90.0 _cell_angle_beta 157.1499 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111442070 0.588992830 0.413139060 C2 C 0.263997640 0.503732670 0.511023450 C3 C 0.229404150 0.404372420 0.511950560 C4 C 0.388351450 0.337847550 0.609575750 C5 C 0.597217320 0.200735370 0.747551790 C6 C 0.176692070 0.691779020 0.474794210 C7 C 0.068679480 0.750570920 0.445262090 C8 C 0.154186480 0.842237810 0.512413360 C9 C 0.227502640 0.997074400 0.594134970 C10 C 0.129092060 0.611437420 0.371221870 C11 C -0.018922670 0.602631730 0.254611810 C12 C 0.026575970 0.626675050 0.234666220 C13 C 0.026056950 0.656700160 0.155644610 C14 C 0.455762440 0.647446220 0.585154890 C15 C 0.451342550 0.535537380 0.604617300 C16 C 0.610488840 0.469067170 0.702333070 C17 C 0.576131920 0.369726130 0.703387170 C18 C 0.364038270 0.723583930 0.568388770 C19 C 0.449768310 0.815266170 0.635646720 C20 C 0.341967440 0.874116560 0.606225190 C21 C 0.316438370 0.643242250 0.464816440 C22 C 0.362164030 0.667326780 0.444995450 C23 C 0.214355970 0.658553580 0.328477380 H1 H -0.034074220 0.564286060 0.340443040 H2 H 0.084709520 0.379810780 0.439658690 H3 H -0.076009390 0.726005010 0.372976350 H4 H -0.163605010 0.578061140 0.182333220 H5 H 0.298396170 0.189781580 0.590514630 H6 H -0.040086390 0.918837740 0.450052960 H7 H -0.224492000 0.607200350 0.048628430 H8 H 0.601283920 0.672147550 0.657855680 H9 H 0.755170840 0.493630900 0.774608170 H10 H 0.594455960 0.839825740 0.707927830 H11 H 0.506858230 0.691882280 0.517283770 H12 H 0.843036530 0.282242360 0.862606360 H13 H 0.504552470 1.011300510 0.722143240 H14 H 0.320147680 0.699663470 0.320719910 O1 O 0.660710740 0.116215230 0.797843750 O2 O 0.216127560 1.073789120 0.613347290 O3 O -0.026069630 0.664460670 0.086107420 N1 N 0.405494330 0.235810540 0.638587440 N2 N 0.088893510 0.917751010 0.507212900 N3 N -0.083611170 0.626283970 0.131721960 N4 N 0.698822470 0.285607460 0.785128370 N5 N 0.382222250 0.967547650 0.653754430 N6 N 0.209717740 0.676080550 0.278263440 #END data_T2_00053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.6473 _cell_length_b 11.1998 _cell_length_c 12.8258 _cell_angle_alpha 90.0 _cell_angle_beta 111.3388 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137590720 0.923097490 0.311382380 C2 C 0.126431170 0.830160380 0.383175490 C3 C 0.146959190 0.812474490 0.497527810 C4 C 0.131939450 0.722951390 0.547769010 C5 C 0.119744590 0.589069280 0.668487620 C6 C 0.144547890 0.853771250 0.216962030 C7 C 0.180316110 0.855928910 0.191527210 C8 C 0.180536930 0.786264450 0.101943340 C9 C 0.196466340 0.689048630 -0.035392660 C10 C 0.098534250 0.997994290 0.255979840 C11 C 0.095608310 1.121413390 0.263390980 C12 C 0.057125410 1.173037630 0.206670140 C13 C 0.001623000 1.299669500 0.129991200 C14 C 0.074337630 0.795320560 0.197278810 C15 C 0.092015060 0.760636990 0.321091450 C16 C 0.076952270 0.671054460 0.371240860 C17 C 0.097443320 0.653266390 0.485540700 C18 C 0.110131600 0.784247250 0.154877630 C19 C 0.110308460 0.714507290 0.065239130 C20 C 0.146040810 0.716579030 0.039714850 C21 C 0.064117910 0.928470350 0.193895460 C22 C 0.025601110 0.979992450 0.137103490 C23 C 0.022629350 1.103352850 0.144441930 H1 H 0.164323520 0.977096590 0.359608580 H2 H 0.173536520 0.866178900 0.545472380 H3 H 0.206894730 0.909625900 0.239476980 H4 H 0.122188540 1.175101670 0.311346600 H5 H 0.168606070 0.712955240 0.723735430 H6 H 0.238843370 0.804496440 0.079324310 H7 H 0.060464530 1.363505690 0.230757320 H8 H 0.047605500 0.741315980 0.149058410 H9 H 0.050369880 0.617371540 0.323290050 H10 H 0.083727350 0.660817080 0.017293400 H11 H -0.000978380 0.926293440 0.089163010 H12 H 0.068553250 0.510839970 0.543248040 H13 H 0.138790300 0.602382860 -0.101165220 H14 H -0.039588130 1.161390550 0.050267780 O1 O 0.122535040 0.534376500 0.752334670 O2 O 0.214785060 0.654621160 -0.094065000 O3 O -0.019504160 1.388838240 0.104844760 N1 N 0.144704800 0.682315030 0.657592250 N2 N 0.210406010 0.767927810 0.054829120 N3 N 0.043557140 1.290818140 0.196447960 N4 N 0.090819080 0.573461530 0.560386590 N5 N 0.156520380 0.659073600 -0.042376200 N6 N -0.010328610 1.181964110 0.099242600 #END data_T2_00054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.5913 _cell_length_b 20.7088 _cell_length_c 18.2548 _cell_angle_alpha 143.1739 _cell_angle_beta 21.3243 _cell_angle_gamma 143.868 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477687650 0.222514400 0.957551420 C2 C 0.571243690 0.330143500 1.030997440 C3 C 0.788348180 0.420965290 0.936522910 C4 C 0.840962380 0.511450190 1.027718850 C5 C 1.009927540 0.678594430 1.114942550 C6 C 0.469611880 0.125468270 0.927881980 C7 C 0.601270600 0.044152610 0.746668880 C8 C 0.568391570 -0.037542560 0.751120260 C9 C 0.579548640 -0.188164000 0.678264920 C10 C 0.191982320 0.211500250 1.139712870 C11 C 0.090224070 0.202570890 1.136639110 C12 C -0.176118670 0.193289720 1.319274710 C13 C -0.595836110 0.176321570 1.575277900 C14 C 0.184933290 0.221880240 1.287921880 C15 C 0.411955340 0.329798290 1.210752420 C16 C 0.464334930 0.420263350 1.302168440 C17 C 0.681303710 0.511104260 1.207891800 C18 C 0.310322840 0.125123050 1.107637930 C19 C 0.277254240 0.043450870 1.112318270 C20 C 0.408733070 -0.037888620 0.931293230 C21 C 0.032692990 0.211155130 1.319469140 C22 C -0.233790270 0.201868980 1.502286200 C23 C -0.335777150 0.192943740 1.499447320 H1 H 0.601420150 0.222785480 0.817926880 H2 H 0.911344860 0.421230280 0.797707500 H3 H 0.724283910 0.044422320 0.607848330 H4 H 0.213257050 0.202845730 0.997812080 H5 H 1.184118890 0.640531360 0.854315860 H6 H 0.790084040 -0.152994560 0.454542940 H7 H -0.285944930 0.180719120 1.275760460 H8 H 0.061213720 0.221615110 1.427544170 H9 H 0.341292970 0.419995910 1.441005790 H10 H 0.154228600 0.043188000 1.251150540 H11 H -0.356796700 0.201610630 1.641111900 H12 H 0.721044070 0.639528130 1.376890850 H13 H 0.327004700 -0.153999930 0.977118790 H14 H -0.749021340 0.179713400 1.798334580 O1 O 1.147319510 0.770992600 1.113362090 O2 O 0.629754910 -0.271258700 0.588294800 O3 O -0.783523940 0.167066610 1.666913150 N1 N 1.037115490 0.613300860 0.975353150 N2 N 0.668571060 -0.128942790 0.601402540 N3 N -0.337942430 0.183171050 1.369535110 N4 N 0.787715670 0.612760450 1.256797810 N5 N 0.419172580 -0.129482890 0.882846800 N6 N -0.587341680 0.182631070 1.650980000 #END data_T2_00055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9609 _cell_length_b 12.4091 _cell_length_c 23.1428 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576034290 0.736545250 0.820796040 C2 C 0.661699710 0.761495930 0.805041060 C3 C 0.694622750 0.754863610 0.750070630 C4 C 0.774030250 0.781073210 0.744662840 C5 C 0.900299300 0.815085860 0.713042850 C6 C 0.579197700 0.650021640 0.867819520 C7 C 0.542740580 0.549623540 0.865646620 C8 C 0.552746340 0.482055110 0.913050860 C9 C 0.550923750 0.343009040 0.978897410 C10 C 0.543738720 0.838099540 0.849839820 C11 C 0.477486100 0.895869650 0.832534600 C12 C 0.457693550 0.986511470 0.864799210 C13 C 0.400878590 1.139460080 0.902702290 C14 C 0.658711380 0.794990920 0.908991970 C15 C 0.706684260 0.793296320 0.853028620 C16 C 0.786127500 0.819549840 0.847683610 C17 C 0.819119420 0.812947600 0.792761930 C18 C 0.624182620 0.681822090 0.915807380 C19 C 0.634246430 0.614310500 0.963260560 C20 C 0.597835670 0.513929240 0.961150080 C21 C 0.588723660 0.869900180 0.897827670 C22 C 0.568991420 0.960556000 0.930148040 C23 C 0.502782560 1.018385830 0.912898220 H1 H 0.541095110 0.711843940 0.783521010 H2 H 0.659875270 0.730312820 0.713010520 H3 H 0.507998120 0.525069030 0.828584670 H4 H 0.442749400 0.871310400 0.795470600 H5 H 0.811003050 0.764696160 0.656120600 H6 H 0.491142110 0.332513450 0.899513530 H7 H 0.353791750 1.061669240 0.829748070 H8 H 0.693655140 0.819691080 0.946264900 H9 H 0.820864350 0.844118710 0.884745650 H10 H 0.668988190 0.638875660 1.000320820 H11 H 0.603738790 0.985116120 0.967206500 H12 H 0.941780210 0.857144760 0.795627580 H13 H 0.621917770 0.424962350 1.039021330 H14 H 0.484568000 1.154116550 0.969255940 O1 O 0.957579350 0.825068010 0.682300310 O2 O 0.537455400 0.257430240 1.001983780 O3 O 0.357061900 1.215133120 0.910346730 N1 N 0.824433570 0.783116990 0.697290390 N2 N 0.525249620 0.378853100 0.924953230 N3 N 0.396760510 1.060871700 0.859706790 N4 N 0.894866420 0.832907380 0.772425050 N5 N 0.595682900 0.428643130 1.000087810 N6 N 0.467193780 1.110662090 0.934841400 #END data_T2_00056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.8994 _cell_length_b 7.0581 _cell_length_c 34.2426 _cell_angle_alpha 90.0 _cell_angle_beta 127.1028 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490991170 0.856340360 0.374630460 C2 C 0.523549100 0.753962970 0.353384040 C3 C 0.543391260 0.837328430 0.326600120 C4 C 0.572212470 0.719352760 0.310417860 C5 C 0.621473170 0.589512460 0.275912400 C6 C 0.421595170 0.755439340 0.353829430 C7 C 0.355684550 0.840041440 0.327413190 C8 C 0.298737370 0.723303790 0.311604490 C9 C 0.189715700 0.595758670 0.277795410 C10 C 0.538761290 0.814657670 0.429595290 C11 C 0.571391590 0.949051000 0.466885370 C12 C 0.613013420 0.882117760 0.514797520 C13 C 0.685912890 0.846490190 0.598590770 C14 C 0.506966130 0.498121420 0.393510160 C15 C 0.532241080 0.559055740 0.363656560 C16 C 0.561071950 0.440861090 0.347495740 C17 C 0.580924710 0.523992420 0.320714290 C18 C 0.430287130 0.560530790 0.364101950 C19 C 0.373365500 0.443569890 0.348308990 C20 C 0.307449440 0.527942920 0.321900800 C21 C 0.547453370 0.619749030 0.439867870 C22 C 0.589072280 0.552581630 0.487780980 C23 C 0.621725660 0.686757860 0.525093950 H1 H 0.484240050 1.007732240 0.366650180 H2 H 0.536682720 0.987861110 0.318671830 H3 H 0.348975050 0.990571420 0.319481520 H4 H 0.564680700 1.099577920 0.458949640 H5 H 0.598489110 0.880237760 0.270120670 H6 H 0.203215230 0.885959920 0.271849050 H7 H 0.657492030 1.115499800 0.565531800 H8 H 0.513717900 0.346727610 0.401488080 H9 H 0.567789480 0.290336650 0.355434460 H10 H 0.380082040 0.293042800 0.356244380 H11 H 0.595787130 0.402051170 0.495712330 H12 H 0.623758090 0.313612790 0.299984390 H13 H 0.228483910 0.319335290 0.301713540 H14 H 0.682759790 0.548874410 0.595395550 O1 O 0.646271130 0.571752490 0.254014440 O2 O 0.127106420 0.579272060 0.256289780 O3 O 0.723774640 0.880756690 0.642021070 N1 N 0.597077420 0.754702520 0.283413850 N2 N 0.227342470 0.760049800 0.285024420 N3 N 0.652246380 0.974757370 0.559729510 N4 N 0.610686640 0.449534010 0.299497720 N5 N 0.240951560 0.454880910 0.301107990 N6 N 0.665855680 0.669588300 0.575813250 #END data_T2_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 22.616 _cell_length_b 10.0119 _cell_length_c 24.0918 _cell_angle_alpha 90.0 _cell_angle_beta 74.3561 _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 0.399159460 0.724918500 0.687721460 C2 C 0.369976250 0.732788320 0.752770360 C3 C 0.383995380 0.825998030 0.790163890 C4 C 0.352183700 0.816354390 0.848131550 C5 C 0.313490000 0.843447470 0.946140430 C6 C 0.425557350 0.583888950 0.675821210 C7 C 0.486326880 0.551862610 0.648502780 C8 C 0.501272270 0.416956590 0.641739200 C9 C 0.548866490 0.212883180 0.620278730 C10 C 0.346174050 0.732939750 0.659586180 C11 C 0.340182290 0.826274380 0.618634890 C12 C 0.288348470 0.816767090 0.598239310 C13 C 0.212693800 0.844132620 0.551622510 C14 C 0.317612910 0.541912440 0.724303760 C15 C 0.325606670 0.633214500 0.772674720 C16 C 0.293741750 0.623451710 0.830652170 C17 C 0.307710950 0.716549150 0.868082200 C18 C 0.381187550 0.484314400 0.695725740 C19 C 0.396072260 0.349314270 0.688991580 C20 C 0.456799550 0.317150890 0.661689940 C21 C 0.301804140 0.633365290 0.679490730 C22 C 0.249928290 0.623726970 0.659123440 C23 C 0.243875800 0.716962080 0.618189890 H1 H 0.433623280 0.802262580 0.672262740 H2 H 0.418258930 0.902904570 0.774787600 H3 H 0.520591640 0.628768730 0.633130420 H4 H 0.374448660 0.903179730 0.603267030 H5 H 0.381777460 0.970439350 0.896916850 H6 H 0.597263700 0.393156650 0.598584360 H7 H 0.289494110 0.971078950 0.535743270 H8 H 0.283149210 0.464569990 0.739766240 H9 H 0.259471160 0.546555270 0.846020850 H10 H 0.361802890 0.272417360 0.704364110 H11 H 0.215660640 0.546828670 0.674500280 H12 H 0.252788350 0.680963280 0.954782040 H13 H 0.468274550 0.103679760 0.656448290 H14 H 0.160505570 0.681600850 0.593607570 O1 O 0.304401570 0.885967170 0.994755440 O2 O 0.587426640 0.127744870 0.602909330 O3 O 0.183188940 0.886816620 0.520378090 N1 N 0.354670170 0.891233940 0.896058800 N2 N 0.556234890 0.351251520 0.617010230 N3 N 0.268362970 0.891803020 0.558216620 N4 N 0.285200140 0.735330150 0.927223290 N5 N 0.486764970 0.195347540 0.648175050 N6 N 0.198892850 0.735899150 0.589381420 #END data_T2_00058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.1553 _cell_length_b 18.5791 _cell_length_c 15.0824 _cell_angle_alpha 90.0 _cell_angle_beta 149.1639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153195470 0.365506030 0.540052260 C2 C 0.176333960 0.286171980 0.566602960 C3 C 0.142964270 0.240923340 0.444210680 C4 C 0.172380840 0.170160810 0.493778070 C5 C 0.199246000 0.050691270 0.510167910 C6 C 0.121080280 0.372348680 0.580481590 C7 C 0.041232070 0.399570630 0.469751510 C8 C 0.024166600 0.401301430 0.530994760 C9 C -0.034745310 0.415628760 0.568939170 C10 C 0.238582030 0.406980030 0.682325760 C11 C 0.257546330 0.463300830 0.657227230 C12 C 0.339318500 0.494132750 0.804119440 C13 C 0.462822130 0.562165680 1.000136530 C14 C 0.264918210 0.320141250 0.846034480 C15 C 0.237122460 0.261489090 0.733088310 C16 C 0.266616150 0.190714870 0.782863920 C17 C 0.233310710 0.145420530 0.660650490 C18 C 0.181869080 0.347665580 0.746967900 C19 C 0.164885260 0.349361500 0.808408240 C20 C 0.085096390 0.376561010 0.697867350 C21 C 0.299370970 0.382296900 0.848812260 C22 C 0.381198690 0.413091990 0.995881980 C23 C 0.400248270 0.469392570 0.970991540 H1 H 0.105977760 0.384675970 0.410734070 H2 H 0.096022900 0.259991740 0.315640210 H3 H -0.005712220 0.418633900 0.341175920 H4 H 0.210598370 0.482358190 0.528645460 H5 H 0.111715550 0.111255400 0.283622950 H6 H -0.102500320 0.445363470 0.337434810 H7 H 0.353023460 0.579501540 0.732186890 H8 H 0.312134590 0.300966610 0.975348920 H9 H 0.313569830 0.171657240 0.911449380 H10 H 0.211836040 0.330298830 0.936988650 H11 H 0.428145710 0.394023640 1.124456460 H12 H 0.288436940 0.039498270 0.767620970 H13 H 0.074221530 0.373607910 0.821434310 H14 H 0.529744300 0.507745400 1.216185440 O1 O 0.197258310 -0.008452510 0.473143000 O2 O -0.084095540 0.430384330 0.543829430 O3 O 0.514206680 0.606558360 1.062306600 N1 N 0.153074100 0.111986260 0.406113340 N2 N -0.047305400 0.424496580 0.456439110 N3 N 0.378772900 0.549981580 0.825684540 N4 N 0.248251470 0.073339980 0.666781490 N5 N 0.047871730 0.385849860 0.717106920 N6 N 0.473950300 0.511334900 1.086352790 #END data_T2_00059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.9452 _cell_length_b 15.4711 _cell_length_c 10.3369 _cell_angle_alpha 90.0 _cell_angle_beta 120.9645 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286501130 0.079778500 0.471229830 C2 C 0.184148190 0.098870250 0.404453470 C3 C 0.132491300 0.078199510 0.469963950 C4 C 0.039931980 0.101187220 0.390933150 C5 C -0.113048970 0.124535990 0.308163900 C6 C 0.293400510 0.026867930 0.352413090 C7 C 0.333620220 -0.054368760 0.374146830 C8 C 0.332965790 -0.091953180 0.251333920 C9 C 0.349608260 -0.180383470 0.087776380 C10 C 0.332219440 0.166735940 0.480976830 C11 C 0.405053580 0.203121850 0.610822470 C12 C 0.437015570 0.283190550 0.596150400 C13 C 0.513850540 0.411901930 0.632177400 C14 C 0.213763500 0.157469000 0.214072170 C15 C 0.144571730 0.141141780 0.264533780 C16 C 0.051987320 0.164185400 0.185348650 C17 C 0.000263510 0.143557060 0.250688230 C18 C 0.253823710 0.069139610 0.212492400 C19 C 0.253115210 0.031618050 0.089528540 C20 C 0.293297140 -0.049583500 0.111088470 C21 C 0.292642640 0.209007770 0.341056150 C22 C 0.324549060 0.289108020 0.326205610 C23 C 0.397347240 0.325560350 0.455905800 H1 H 0.317238990 0.046943740 0.579910570 H2 H 0.163063290 0.045559900 0.578032130 H3 H 0.364185910 -0.087011600 0.482211450 H4 H 0.435612060 0.170474960 0.718882830 H5 H -0.024832220 0.062593000 0.514463280 H6 H 0.398740070 -0.216557370 0.312702730 H7 H 0.549083330 0.325681790 0.811100930 H8 H 0.183019830 0.190302440 0.105389630 H9 H 0.021428290 0.196839230 0.077294530 H10 H 0.222550040 0.064268670 -0.018529100 H11 H 0.293976930 0.321754410 0.218143330 H12 H -0.139887240 0.185482730 0.107695490 H13 H 0.283686980 -0.093667220 -0.094064730 H14 H 0.434029540 0.448570730 0.404332200 O1 O -0.186576950 0.125731190 0.301179990 O2 O 0.369766990 -0.240909440 0.036186050 O3 O 0.567223590 0.471288620 0.690801020 N1 N -0.029886860 0.090602710 0.422663360 N2 N 0.366304860 -0.170516110 0.233932960 N3 N 0.506951850 0.336671170 0.700115970 N4 N -0.091852160 0.156787840 0.203589540 N5 N 0.304339010 -0.104331290 0.014858700 N6 N 0.444986060 0.402856310 0.481041740 #END data_T2_00060 loop_ _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 12.5175 _cell_length_b 13.9171 _cell_length_c 12.7882 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163080870 0.209278190 0.193293290 C2 C 0.242822170 0.272802120 0.134672340 C3 C 0.336541930 0.311179400 0.175714430 C4 C 0.398615420 0.367418530 0.109406860 C5 C 0.526990440 0.463436300 0.033903130 C6 C 0.054922610 0.259900530 0.185231370 C7 C -0.009387950 0.287440620 0.268798340 C8 C -0.105383000 0.332829270 0.245021840 C9 C -0.268727730 0.408807450 0.248010230 C10 C 0.152978260 0.116828130 0.129358840 C11 C 0.171159820 0.024071490 0.165933970 C12 C 0.157686260 -0.050863730 0.095153070 C13 C 0.146648410 -0.196953140 0.011388640 C14 C 0.106747140 0.241023570 0.002294310 C15 C 0.212170790 0.290074660 0.030749610 C16 C 0.274193170 0.346314220 -0.035678270 C17 C 0.367892860 0.384731210 0.005242500 C18 C 0.024271020 0.277173340 0.081308010 C19 C -0.071737150 0.322575910 0.057403390 C20 C -0.136105770 0.350142250 0.140857360 C21 C 0.122326770 0.134100860 0.025435360 C22 C 0.108810770 0.059206720 -0.045459720 C23 C 0.126963740 -0.033551160 -0.009011070 H1 H 0.186891520 0.195864330 0.274014340 H2 H 0.360214090 0.297829240 0.255972830 H3 H 0.014287700 0.274097380 0.349057120 H4 H 0.194839180 0.010736440 0.246193400 H5 H 0.538414940 0.418192640 0.190360890 H6 H -0.190071770 0.368170620 0.386376110 H7 H 0.190228580 -0.186390940 0.169744590 H8 H 0.082941370 0.254442430 -0.078427140 H9 H 0.250521390 0.359643800 -0.115940820 H10 H -0.095405590 0.335912300 -0.022858790 H11 H 0.085145450 0.072551310 -0.125721230 H12 H 0.449307030 0.468406750 -0.111758270 H13 H -0.279181480 0.418383130 0.084256960 H14 H 0.101118330 -0.136176950 -0.132374200 O1 O 0.606366460 0.511679970 0.020968810 O2 O -0.350458260 0.445968740 0.278421160 O3 O 0.149054080 -0.282407360 -0.006112620 N1 N 0.494663710 0.415671890 0.124435140 N2 N -0.186745520 0.368894580 0.307785360 N3 N 0.168947510 -0.149833580 0.105161390 N4 N 0.446672580 0.442715630 -0.038277950 N5 N -0.234736450 0.395938950 0.145072260 N6 N 0.120956670 -0.122789450 -0.057551950 #END data_T2_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 12.4981 _cell_length_b 9.8058 _cell_length_c 39.9945 _cell_angle_alpha 90.0 _cell_angle_beta 152.5983 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690657570 0.238297900 0.808015350 C2 C 0.885461020 0.137781650 0.870460800 C3 C 0.863232890 -0.003261030 0.866510710 C4 C 1.062094410 -0.077182400 0.929649990 C5 C 1.332584180 -0.242923820 1.016895750 C6 C 0.681250180 0.339755160 0.834427330 C7 C 0.487274070 0.368571740 0.800176410 C8 C 0.514349270 0.464557540 0.833004840 C9 C 0.467795620 0.612391600 0.864304500 C10 C 0.774245880 0.319060870 0.800771450 C11 C 0.658512490 0.330430180 0.738230360 C12 C 0.763857460 0.408953200 0.742763480 C13 C 0.861765210 0.524551500 0.721843140 C14 C 1.083994130 0.357770770 0.927365930 C15 C 1.099475680 0.202787190 0.935399490 C16 C 1.298567450 0.128968560 0.998604760 C17 C 1.276606680 -0.012025810 0.994739660 C18 C 0.895266200 0.404761050 0.899366500 C19 C 0.922613420 0.500802470 0.932271910 C20 C 0.728861870 0.529714280 0.898094730 C21 C 0.988262180 0.384066750 0.865710640 C22 C 1.093849230 0.462660290 0.870325140 C23 C 0.978369250 0.474109710 0.807852990 H1 H 0.524425990 0.187801410 0.757575930 H2 H 0.697946410 -0.053459310 0.816354330 H3 H 0.321991960 0.318365960 0.750023020 H4 H 0.493234990 0.280215870 0.688080430 H5 H 0.983874080 -0.291703310 0.909894190 H6 H 0.192151830 0.491350140 0.770192450 H7 H 0.552858010 0.410901350 0.639777450 H8 H 1.250231420 0.408259370 0.977807910 H9 H 1.463852480 0.179178080 1.048754020 H10 H 1.087902690 0.551004670 0.982424110 H11 H 1.259142780 0.512854650 0.920480770 H12 H 1.606047520 -0.102722780 1.098680950 H13 H 0.814323530 0.680333540 0.958978440 H14 H 1.175029450 0.599884480 0.828563910 O1 O 1.422727470 -0.352442470 1.047103410 O2 O 0.382845980 0.676058350 0.863609860 O3 O 0.856623430 0.570378440 0.692321730 N1 N 1.101078510 -0.216097320 0.944620250 N2 N 0.360521670 0.516345580 0.813950870 N3 N 0.697883560 0.441130140 0.691956960 N4 N 1.436163890 -0.114317430 1.046295520 N5 N 0.695607490 0.618124950 0.915626440 N6 N 1.032969820 0.542909600 0.793632550 #END data_T2_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 12.5291 _cell_length_b 8.9649 _cell_length_c 27.5539 _cell_angle_alpha 90.0 _cell_angle_beta 129.8855 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852915770 0.605883970 0.573550040 C2 C 0.850061110 0.651127370 0.626236980 C3 C 0.785213300 0.573003930 0.644654680 C4 C 0.794590320 0.632887210 0.693852360 C5 C 0.779462780 0.683170800 0.771207400 C6 C 0.792537580 0.737782080 0.527720710 C7 C 0.679293570 0.732546820 0.463280340 C8 C 0.640277610 0.865330900 0.429602500 C9 C 0.535855090 1.050142860 0.354009850 C10 C 1.006498470 0.596641910 0.604141070 C11 C 1.073173510 0.472711940 0.603980570 C12 C 1.214120410 0.486768140 0.634602440 C13 C 1.441837140 0.452455030 0.677683940 C14 C 0.985011080 0.851421450 0.628305750 C15 C 0.921934440 0.784724530 0.656029570 C16 C 0.931413120 0.844758340 0.705256870 C17 C 0.866630800 0.766794920 0.723714270 C18 C 0.864411170 0.871380210 0.557513460 C19 C 0.825494880 1.004304050 0.523883250 C20 C 0.712317870 0.999239130 0.459464340 C21 C 1.078372290 0.730240000 0.633933900 C22 C 1.219373770 0.744467830 0.664583020 C23 C 1.286160820 0.620675520 0.664464270 H1 H 0.797086560 0.502113670 0.550409710 H2 H 0.729717650 0.469819110 0.621647260 H3 H 0.623790780 0.629364670 0.440273630 H4 H 1.017662040 0.369533090 0.580974450 H5 H 0.686779520 0.492818960 0.713513720 H6 H 0.463765400 0.828779240 0.331567270 H7 H 1.293186330 0.281592230 0.627901540 H8 H 1.040836070 0.955192490 0.651447830 H9 H 0.986934180 0.947929800 0.728267920 H10 H 0.881008900 1.107478170 0.546894960 H11 H 1.274879020 0.847645710 0.687595070 H12 H 0.895726090 0.881206160 0.800125430 H13 H 0.672713360 1.217166480 0.418178340 H14 H 1.502132340 0.669980760 0.714512110 O1 O 0.751217640 0.673964840 0.805680180 O2 O 0.458314330 1.115222630 0.304017600 O3 O 1.547703930 0.396524310 0.693239260 N1 N 0.743251110 0.585109080 0.723425310 N2 N 0.534634250 0.899366260 0.366159680 N3 N 1.310448130 0.387553150 0.643327830 N4 N 0.855784190 0.794283640 0.770071980 N5 N 0.647166720 1.108541200 0.412806380 N6 N 1.422981070 0.596728020 0.689974700 #END data_T2_00063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1688 _cell_length_b 12.8118 _cell_length_c 14.9319 _cell_angle_alpha 90.0 _cell_angle_beta 131.0345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766904410 0.411067420 0.081095920 C2 C 0.888952620 0.385212990 0.159809170 C3 C 0.959239010 0.419816270 0.142616840 C4 C 1.067988830 0.387495610 0.224527060 C5 C 1.251907580 0.357045110 0.332421740 C6 C 0.706827730 0.306312340 0.041260290 C7 C 0.623944920 0.274547220 -0.075641590 C8 C 0.579485910 0.175849520 -0.093458670 C9 C 0.480647320 0.022910390 -0.169610470 C10 C 0.751705580 0.460269830 0.162802960 C11 C 0.706600310 0.557975170 0.148126330 C12 C 0.699937000 0.588782570 0.232563510 C13 C 0.670860040 0.674858750 0.345135220 C14 C 0.835301810 0.292007540 0.257418050 C15 C 0.926167530 0.320432450 0.255746190 C16 C 1.034939380 0.288044000 0.337765580 C17 C 1.105290330 0.322564500 0.320687170 C18 C 0.744042920 0.241531250 0.137197840 C19 C 0.699646290 0.142773580 0.119509290 C20 C 0.616787440 0.110918020 0.002701430 C21 C 0.788920870 0.395488820 0.258740710 C22 C 0.782301120 0.426202070 0.343275940 C23 C 0.737238370 0.523851650 0.328723420 H1 H 0.738001070 0.461384520 0.006578110 H2 H 0.930493960 0.469854610 0.068527900 H3 H 0.595205470 0.324582000 -0.149730990 H4 H 0.677867090 0.608005570 0.074036020 H5 H 1.159720150 0.450744760 0.179183790 H6 H 0.453621870 0.144848290 -0.280427530 H7 H 0.627788070 0.741708780 0.190832990 H8 H 0.864211430 0.241688970 0.331937070 H9 H 1.063677880 0.238021320 0.411862960 H10 H 0.728390250 0.092747370 0.193606170 H11 H 0.811050830 0.376171140 0.417371700 H12 H 1.267909940 0.262417870 0.458087390 H13 H 0.561809480 -0.043478300 -0.001524310 H14 H 0.735975710 0.553380800 0.469735350 O1 O 1.343174110 0.358158070 0.365453620 O2 O 0.415751910 -0.043611440 -0.238214750 O3 O 0.644521110 0.740328670 0.380761450 N1 N 1.158010810 0.406977130 0.233883040 N2 N 0.497547290 0.120839650 -0.196031170 N3 N 0.660427430 0.679117610 0.244755990 N4 N 1.216278700 0.305549570 0.384092870 N5 N 0.555815630 0.019411690 -0.045821370 N6 N 0.718695870 0.577689820 0.394966120 #END data_T2_00064 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 40.8765 _cell_length_b 40.8765 _cell_length_c 40.8765 _cell_angle_alpha 119.6751 _cell_angle_beta 119.6751 _cell_angle_gamma 119.6751 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990412040 0.654047210 0.990434480 C2 C 0.895199040 0.594983420 0.929818330 C3 C 0.988936720 0.715684920 1.052643010 C4 C 0.876165800 0.633971710 0.968968580 C5 C 0.758191070 0.571528350 0.904696920 C6 C 0.894986220 0.525908680 0.895011910 C7 C 0.988542170 0.588513230 0.988565170 C8 C 0.875588640 0.448688280 0.875607600 C9 C 0.757284940 0.279005710 0.757296050 C10 C 0.929796280 0.594970170 0.895214860 C11 C 1.052620580 0.715658870 0.988945750 C12 C 0.968943990 0.633936980 0.876169590 C13 C 0.904672660 0.571490260 0.758193290 C14 C 0.622993120 0.293901740 0.623015690 C15 C 0.695286070 0.399027880 0.729905360 C16 C 0.582287080 0.317085310 0.645993460 C17 C 0.675788080 0.437560650 0.768590860 C18 C 0.695071930 0.329951850 0.695097690 C19 C 0.581888250 0.189909480 0.581911400 C20 C 0.675210430 0.252276690 0.675229470 C21 C 0.729881880 0.399013260 0.695300490 C22 C 0.645968900 0.317057270 0.582294250 C23 C 0.768566710 0.437526350 0.675792280 H1 H 1.145692530 0.806254680 1.145716200 H2 H 1.143333630 0.867025290 1.207036220 H3 H 1.142937540 0.739853410 1.142959840 H4 H 1.207014260 0.866998810 1.143342200 H5 H 1.052879340 0.848121960 1.187006930 H6 H 1.052051970 0.580317100 1.052059290 H7 H 1.186982580 0.848092620 1.052885930 H8 H 0.467711580 0.141695030 0.467735440 H9 H 0.427894940 0.165749600 0.491597840 H10 H 0.427494570 0.038573570 0.427517190 H11 H 0.491573260 0.165720600 0.427901430 H12 H 0.471701960 0.278449550 0.605829660 H13 H 0.470874650 0.010644100 0.470881220 H14 H 0.605804760 0.278418960 0.471707810 O1 O 0.748369010 0.591277320 0.924531420 O2 O 0.747284410 0.239533320 0.747284070 O3 O 0.924506680 0.591243330 0.748373080 N1 N 0.921665670 0.710922220 1.047124600 N2 N 0.920888730 0.460421000 0.920898970 N3 N 1.047100370 0.710881260 0.921666460 N4 N 0.608659590 0.404112370 0.734118510 N5 N 0.607882350 0.153610960 0.607892850 N6 N 0.734093790 0.404071050 0.608660030 #END data_T2_00065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8281 _cell_length_b 27.4073 _cell_length_c 21.1185 _cell_angle_alpha 90.0 _cell_angle_beta 165.3876 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849239260 0.375437250 0.153137120 C2 C 0.495131060 0.354309070 -0.100245910 C3 C 0.361826390 0.327838210 -0.146648330 C4 C 0.033008350 0.311715240 -0.391140710 C5 C -0.488496180 0.277430010 -0.755893140 C6 C 1.007293910 0.354448080 0.207669110 C7 C 1.304731190 0.328087240 0.420229050 C8 C 1.406759600 0.312080080 0.434762250 C9 C 1.680406630 0.278015520 0.548060340 C10 C 0.807464930 0.430163100 0.111008200 C11 C 0.936758720 0.467465900 0.242219450 C12 C 0.870579120 0.515136920 0.175370410 C13 C 0.833765480 0.598595990 0.138459310 C14 C 0.501466110 0.393865320 -0.199251230 C15 C 0.305907760 0.364335880 -0.291980480 C16 C -0.023079660 0.348233990 -0.536662420 C17 C -0.156655040 0.321765380 -0.583321140 C18 C 0.818069400 0.364474870 0.015933280 C19 C 0.919820520 0.348483200 0.030210500 C20 C 1.217096070 0.322130100 0.242581540 C21 C 0.618240010 0.440189950 -0.080727920 C22 C 0.551850660 0.487861670 -0.147796670 C23 C 0.680916240 0.525187060 -0.016809530 H1 H 0.996209550 0.367647840 0.302060690 H2 H 0.507970310 0.320099690 0.001434650 H3 H 1.450862610 0.320345330 0.568303470 H4 H 1.082876600 0.459719970 0.390284530 H5 H -0.115102100 0.271916320 -0.415268420 H6 H 1.870550950 0.272456830 0.778515970 H7 H 1.095381590 0.565942880 0.403482690 H8 H 0.354480430 0.401652370 -0.348184780 H9 H -0.169215300 0.355982930 -0.684737190 H10 H 0.773672760 0.356228810 -0.117872590 H11 H 0.405690610 0.495603250 -0.295888460 H12 H -0.665203870 0.301065680 -0.972670520 H13 H 1.320454430 0.301606950 0.221117150 H14 H 0.545285660 0.595092260 -0.153916070 O1 O -0.724119410 0.255721690 -0.904257560 O2 O 1.883924120 0.256436800 0.663712550 O3 O 0.865754410 0.641909780 0.171109220 N1 N -0.173167570 0.284989270 -0.500514420 N2 N 1.684159570 0.285488740 0.616117810 N3 N 0.959170140 0.560009800 0.265372490 N4 N -0.469436930 0.300688400 -0.800715630 N5 N 1.387889190 0.301187570 0.315915850 N6 N 0.662899230 0.575708790 -0.034829850 #END data_T2_00066 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 45.4319 _cell_length_b 45.4256 _cell_length_c 7.0716 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105215050 0.894801430 0.932451910 C2 C 0.135238760 0.902840950 0.849276360 C3 C 0.160488230 0.909592380 0.951937560 C4 C 0.185744050 0.916348410 0.849511900 C5 C 0.232354110 0.928822050 0.750014640 C6 C 0.083238370 0.916783500 0.849273810 C7 C 0.064754820 0.935265160 0.951933250 C8 C 0.046266210 0.953750930 0.849502490 C9 C 0.012143290 0.987867930 0.750000510 C10 C 0.097168440 0.864775920 0.849272660 C11 C 0.090409890 0.839524690 0.951930000 C12 C 0.083651780 0.814266730 0.849498960 C13 C 0.071180290 0.767650460 0.749995750 C14 C 0.105215760 0.894801780 0.567555020 C15 C 0.135239100 0.902841110 0.650735600 C16 C 0.160489000 0.909592710 0.548079160 C17 C 0.185744410 0.916348540 0.650509560 C18 C 0.083238720 0.916783700 0.650731760 C19 C 0.064755650 0.935265510 0.548070650 C20 C 0.046266550 0.953751160 0.650499710 C21 C 0.097168810 0.864776080 0.650730470 C22 C 0.090410680 0.839525090 0.548069650 C23 C 0.083652120 0.814266850 0.650497040 H1 H 0.105215650 0.894801830 1.086667080 H2 H 0.160487000 0.909589170 1.105272290 H3 H 0.064755150 0.935263690 1.105267990 H4 H 0.090411940 0.839525300 1.105264890 H5 H 0.221610480 0.925946550 1.038607770 H6 H 0.020004830 0.980000930 1.038595010 H7 H 0.074060660 0.778393230 1.038590230 H8 H 0.105216910 0.894802410 0.413339860 H9 H 0.160488510 0.909589750 0.394744420 H10 H 0.064756680 0.935264260 0.394735880 H11 H 0.090413270 0.839525980 0.394734760 H12 H 0.221611570 0.925947020 0.461419600 H13 H 0.020005300 0.980001070 0.461406540 H14 H 0.074061130 0.778393870 0.461401650 O1 O 0.258093620 0.935710300 0.750016640 O2 O -0.006704510 1.006704490 0.749999570 O3 O 0.064298100 0.741906070 0.749993830 N1 N 0.214089090 0.923931130 0.905441780 N2 N 0.025513010 0.974495910 0.905429580 N3 N 0.076066790 0.785918490 0.905425370 N4 N 0.214089640 0.923931320 0.594584140 N5 N 0.025513660 0.974496270 0.594571790 N6 N 0.076067470 0.785918750 0.594567310 #END data_T2_00067 loop_ _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 12.8031 _cell_length_b 11.8845 _cell_length_c 19.1206 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058779580 0.777907340 0.408535510 C2 C 0.084835720 0.896513360 0.382821640 C3 C 0.050660540 0.996661290 0.412818380 C4 C 0.083149920 1.096348470 0.381492420 C5 C 0.113988760 1.280541130 0.350441390 C6 C 0.009105420 0.716856600 0.346454130 C7 C -0.088772250 0.665914840 0.345859490 C8 C -0.119991010 0.614469600 0.283937980 C9 C -0.206718130 0.519734020 0.196428670 C10 C 0.163530870 0.719755570 0.421728770 C11 C 0.195517140 0.671293370 0.484435630 C12 C 0.294195690 0.622337950 0.485832690 C13 C 0.447208100 0.532203730 0.515184290 C14 C 0.177405500 0.777041020 0.299435330 C15 C 0.149380260 0.896041780 0.323460150 C16 C 0.181952700 0.995702330 0.292069180 C17 C 0.147844560 1.095875850 0.321992950 C18 C 0.073650250 0.716385070 0.287092200 C19 C 0.042521300 0.664956110 0.225109040 C20 C -0.055296500 0.613997000 0.224438250 C21 C 0.228075880 0.719284100 0.362366860 C22 C 0.326809780 0.670334550 0.363685760 C23 C 0.358890230 0.621865270 0.426333370 H1 H 0.008644260 0.778277330 0.454643720 H2 H 0.000820150 0.997019020 0.458667650 H3 H -0.138616360 0.666279950 0.391706910 H4 H 0.145668390 0.671666850 0.530280820 H5 H 0.020516760 1.238717270 0.437028060 H6 H -0.273086410 0.542186560 0.296031480 H7 H 0.325584560 0.553631510 0.587852710 H8 H 0.227539210 0.776678510 0.253326300 H9 H 0.231809040 0.995332450 0.246227730 H10 H 0.092373950 0.664593420 0.179265760 H11 H 0.376657610 0.669979710 0.317840060 H12 H 0.208157520 1.237346700 0.264455200 H13 H -0.085445120 0.540813380 0.123458770 H14 H 0.513224530 0.552258770 0.415279270 O1 O 0.113156010 1.382388890 0.349722820 O2 O -0.272466610 0.467530300 0.164535830 O3 O 0.513850830 0.482576660 0.547825220 N1 N 0.064058790 1.208636490 0.397426640 N2 N -0.210579820 0.557125480 0.265537170 N3 N 0.349391980 0.567799870 0.538494770 N4 N 0.165117050 1.207898150 0.304483720 N5 N -0.109521890 0.556387720 0.172594010 N6 N 0.450450280 0.567062070 0.445551660 #END data_T2_00068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 26.8075 _cell_length_b 6.9989 _cell_length_c 24.0404 _cell_angle_alpha 90.0 _cell_angle_beta 128.7097 _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 0.182440110 0.401047640 0.267358990 C2 C 0.141572380 0.474727180 0.287068000 C3 C 0.117042210 0.365049480 0.313279340 C4 C 0.080831830 0.459314680 0.328063480 C5 C 0.019087250 0.544242760 0.360325660 C6 C 0.147396530 0.458382990 0.189625870 C7 C 0.127755660 0.334954190 0.133878440 C8 C 0.096442900 0.415472160 0.066689250 C9 C 0.043746820 0.475029430 -0.052325850 C10 C 0.244164060 0.518184750 0.311488500 C11 C 0.305887010 0.445044110 0.358229790 C12 C 0.355956570 0.575860890 0.393558260 C13 C 0.453458350 0.728250230 0.463751640 C14 C 0.161681210 0.763918220 0.247028660 C15 C 0.130277550 0.672165460 0.276006240 C16 C 0.094066900 0.766665200 0.290778310 C17 C 0.069510750 0.657211990 0.316976060 C18 C 0.136101520 0.655822500 0.178563970 C19 C 0.104780050 0.736574130 0.111377220 C20 C 0.085121630 0.613369790 0.055601610 C21 C 0.232869120 0.715624440 0.300426690 C22 C 0.282911450 0.846661750 0.335728530 C23 C 0.344635560 0.773757800 0.382470880 H1 H 0.191211690 0.247688250 0.275951290 H2 H 0.125772250 0.212569730 0.321827280 H3 H 0.136481140 0.182472460 0.142425000 H4 H 0.314607090 0.292559860 0.366774510 H5 H 0.048432470 0.260483160 0.367691350 H6 H 0.071014410 0.197120630 -0.010090430 H7 H 0.446097490 0.428943100 0.462385690 H8 H 0.152906390 0.917276440 0.238436690 H9 H 0.085350590 0.919152030 0.282240330 H10 H 0.096059250 0.889059000 0.102837870 H11 H 0.274185210 0.999144280 0.327187020 H12 H 0.015596550 0.834466200 0.335533230 H13 H 0.038179520 0.771104310 -0.042248780 H14 H 0.413261610 1.002926360 0.430226360 O1 O -0.011884070 0.536500380 0.381203490 O2 O 0.017782800 0.453281180 -0.114985930 O3 O 0.510427250 0.757764260 0.505585500 N1 N 0.049912630 0.395174630 0.354176300 N2 N 0.071027170 0.335902930 0.000802440 N3 N 0.421873480 0.552742000 0.442730440 N4 N 0.032228230 0.704306130 0.336856880 N5 N 0.053342360 0.645034400 -0.016517160 N6 N 0.404188840 0.861873860 0.425411020 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.304 _cell_length_b 15.5868 _cell_length_c 33.1721 _cell_angle_alpha 90.0 _cell_angle_beta 153.0618 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140669800 0.337668530 0.737755450 C2 C 0.086616910 0.245831140 0.702124560 C3 C -0.053107960 0.206742850 0.647638630 C4 C -0.080866040 0.122329640 0.622260220 C5 C -0.180970650 -0.013686480 0.562725490 C6 C 0.309394740 0.330572050 0.839096400 C7 C 0.357036740 0.362745420 0.899814170 C8 C 0.516689820 0.349617140 0.989663000 C9 C 0.762452820 0.345169680 1.142777350 C10 C 0.162240240 0.381484150 0.707457650 C11 C 0.086098490 0.456445980 0.657457460 C12 C 0.121926370 0.486111850 0.636555210 C13 C 0.139152030 0.560641590 0.585264310 C14 C 0.339910660 0.257058570 0.789551330 C15 C 0.195024200 0.201971330 0.730306800 C16 C 0.167406650 0.117525950 0.704964940 C17 C 0.027793190 0.078367850 0.650507910 C18 C 0.417802790 0.286711860 0.867278880 C19 C 0.577553470 0.273527430 0.957140970 C20 C 0.625349490 0.305655150 1.017910970 C21 C 0.270648180 0.337623940 0.735640030 C22 C 0.306614240 0.367228500 0.714784140 C23 C 0.230585370 0.442150200 0.664802830 H1 H 0.056462820 0.371733800 0.715864270 H2 H -0.136833790 0.240622850 0.625869200 H3 H 0.273308150 0.396619600 0.878044880 H4 H 0.002367090 0.490313480 0.635688640 H5 H -0.302953670 0.076351480 0.538737600 H6 H 0.560756610 0.404892980 1.069776450 H7 H -0.009900780 0.602140070 0.559360390 H8 H 0.424112820 0.222988160 0.811440830 H9 H 0.251127800 0.083658860 0.726725840 H10 H 0.661271970 0.239654670 0.978902070 H11 H 0.390330760 0.333349220 0.736546170 H12 H 0.012202450 -0.051155910 0.620667480 H13 H 0.875914670 0.277387280 1.151707040 H14 H 0.305258270 0.474633610 0.641291990 O1 O -0.266254430 -0.076660450 0.522048640 O2 O 0.868176550 0.354866030 1.219533020 O3 O 0.118640850 0.613929440 0.549127030 N1 N -0.205325750 0.065340100 0.569521440 N2 N 0.602571010 0.372642310 1.066247470 N3 N 0.068827680 0.557158020 0.588838010 N4 N -0.035591310 -0.003331720 0.613646580 N5 N 0.772305390 0.303969980 1.110372710 N6 N 0.238562000 0.488485740 0.632963090 #END data_T2_00070 loop_ _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 13.0099 _cell_length_b 28.7685 _cell_length_c 12.6667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699470350 0.350592570 0.150779730 C2 C 0.758755290 0.381988960 0.226880430 C3 C 0.720258890 0.401522930 0.319297640 C4 C 0.786751250 0.429212730 0.377978280 C5 C 0.863626850 0.476766450 0.501003680 C6 C 0.705605580 0.374017380 0.042549030 C7 C 0.622405550 0.386853520 -0.020063400 C8 C 0.644187450 0.407838660 -0.116449730 C9 C 0.638548770 0.443011670 -0.279604190 C10 C 0.761794480 0.305676840 0.141847850 C11 C 0.725852870 0.261051970 0.162772000 C12 C 0.794905970 0.224563240 0.149951680 C13 C 0.876512620 0.153663560 0.141031720 C14 C 0.886268120 0.365086460 0.090728070 C15 C 0.860392140 0.389875020 0.194206130 C16 C 0.927001790 0.417564310 0.252833990 C17 C 0.888624400 0.437117110 0.345228100 C18 C 0.807243050 0.381903560 0.009874500 C19 C 0.829150670 0.402895110 -0.086527560 C20 C 0.746060730 0.415743190 -0.149200130 C21 C 0.863432070 0.313562990 0.109173420 C22 C 0.932596750 0.277093530 0.096308020 C23 C 0.896778910 0.232467580 0.117201540 H1 H 0.620524870 0.344468350 0.176161560 H2 H 0.641765800 0.395427420 0.344532330 H3 H 0.543912190 0.380761380 0.005174570 H4 H 0.647358960 0.254963820 0.188013460 H5 H 0.709911520 0.455253370 0.516368010 H6 H 0.503852220 0.424346310 -0.198284920 H7 H 0.721712980 0.159454260 0.186830100 H8 H 0.965214090 0.371213140 0.065350910 H9 H 1.005498890 0.423649870 0.227600070 H10 H 0.907647470 0.408983990 -0.111758310 H11 H 1.011092990 0.283186420 0.071080160 H12 H 1.005385320 0.478179430 0.421379160 H13 H 0.799325940 0.447271580 -0.293275510 H14 H 1.017186350 0.182380260 0.091838940 O1 O 0.877951400 0.500844540 0.577985340 O2 O 0.607306650 0.460244990 -0.360669310 O3 O 0.893455160 0.112328780 0.145166450 N1 N 0.773897830 0.453502740 0.471959780 N2 N 0.581152670 0.424598870 -0.196509910 N3 N 0.784926010 0.176822720 0.163687270 N4 N 0.933031880 0.465849990 0.420801350 N5 N 0.740286760 0.436946430 -0.247668180 N6 N 0.944060330 0.189170160 0.112529100 #END data_T2_00071 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 26.2368 _cell_length_b 7.2474 _cell_length_c 13.1197 _cell_angle_alpha 90.0 _cell_angle_beta 59.982 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433305460 0.479123470 0.292637430 C2 C 0.381029480 0.520594950 0.275111870 C3 C 0.356958620 0.400780600 0.227531440 C4 C 0.309236260 0.464739040 0.218997550 C5 C 0.231490580 0.502558430 0.186174210 C6 C 0.478730190 0.630513750 0.226850410 C7 C 0.536830750 0.603150490 0.138664710 C8 C 0.571297800 0.759580450 0.089529140 C9 C 0.645234240 0.968048650 -0.018210460 C10 C 0.411383370 0.509855170 0.423495570 C11 C 0.412833560 0.381013600 0.500666940 C12 C 0.390632160 0.435934340 0.616928700 C13 C 0.359978660 0.457055420 0.814445980 C14 C 0.391234720 0.806099980 0.362141050 C15 C 0.358138810 0.698503220 0.312928990 C16 C 0.310395850 0.762669650 0.304456380 C17 C 0.286292340 0.643060860 0.256902620 C18 C 0.455839400 0.808423240 0.264667590 C19 C 0.490267380 0.965043250 0.215590400 C20 C 0.548353930 0.937902840 0.127433950 C21 C 0.388492480 0.687764660 0.461312930 C22 C 0.366270560 0.742904500 0.577592000 C23 C 0.367688280 0.614255760 0.654833770 H1 H 0.451084630 0.340934040 0.263261230 H2 H 0.374636240 0.263376220 0.198336830 H3 H 0.554507290 0.465746900 0.109463350 H4 H 0.430509050 0.243611070 0.471457410 H5 H 0.280039160 0.255788570 0.143138950 H6 H 0.658824050 0.681944950 -0.043966900 H7 H 0.397661430 0.214121720 0.718324080 H8 H 0.373453530 0.944288540 0.391513170 H9 H 0.292715790 0.900065110 0.333674670 H10 H 0.472586300 1.102439530 0.244802030 H11 H 0.348588700 0.880302450 0.606795310 H12 H 0.213492350 0.772994810 0.253078920 H13 H 0.592277970 1.199151840 0.065974400 H14 H 0.331115750 0.731329660 0.828263550 O1 O 0.194891920 0.474205930 0.157582200 O2 O 0.692402580 1.033933320 -0.088158600 O3 O 0.349376430 0.419471700 0.913059960 N1 N 0.275378540 0.383395540 0.176868890 N2 N 0.629686240 0.782017450 0.001840750 N3 N 0.385416770 0.344443590 0.714864240 N4 N 0.239538270 0.661948520 0.236079730 N5 N 0.593845910 1.060570680 0.061050990 N6 N 0.349576310 0.622996880 0.774074880 #END data_T2_00072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.7467 _cell_length_b 18.6183 _cell_length_c 11.097 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.096311020 0.163798260 0.692050450 C2 C 0.150737780 0.132110840 0.630989430 C3 C 0.150726920 0.081611600 0.538517940 C4 C 0.205117140 0.059459350 0.494868940 C5 C 0.281751340 0.006184330 0.393006060 C6 C 0.103184200 0.148499330 0.826751590 C7 C 0.063181340 0.111773790 0.898927360 C8 C 0.077568970 0.103406770 1.019962280 C9 C 0.080373280 0.075582180 1.222023110 C10 C 0.101191740 0.245301280 0.677818040 C11 C 0.059524990 0.289966240 0.624720180 C12 C 0.072250390 0.363007300 0.620441680 C13 C 0.071988800 0.485427890 0.591219240 C14 C 0.193090210 0.214259830 0.778935450 C15 C 0.203395370 0.159567140 0.678263740 C16 C 0.257839560 0.137461250 0.634680010 C17 C 0.257897170 0.086979490 0.542253080 C18 C 0.155842140 0.175955700 0.874026280 C19 C 0.170295170 0.167623950 0.995090260 C20 C 0.130349110 0.130926800 1.067346740 C21 C 0.153849730 0.272757730 0.725092600 C22 C 0.166638180 0.345816010 0.720882790 C23 C 0.125030280 0.390527440 0.667825720 H1 H 0.055410630 0.142469940 0.655328660 H2 H 0.110057100 0.060414200 0.502004510 H3 H 0.022513610 0.090571390 0.862412380 H4 H 0.018859570 0.268757910 0.588203800 H5 H 0.193628670 -0.018274020 0.353227990 H6 H 0.009263740 0.045266490 1.112197350 H7 H 0.001595700 0.420470780 0.534675270 H8 H 0.233992670 0.235584440 0.815653610 H9 H 0.298505780 0.158673110 0.671186640 H10 H 0.210963420 0.188830900 1.031595440 H11 H 0.207308690 0.367017080 0.757387220 H12 H 0.346712390 0.061545470 0.490661350 H13 H 0.162346810 0.125087220 1.249632150 H14 H 0.154678950 0.500290520 0.672111110 O1 O 0.309497870 -0.030834490 0.323670320 O2 O 0.067343540 0.052629490 1.320529040 O3 O 0.057275760 0.545432220 0.561979350 N1 N 0.220838290 0.010964680 0.405191930 N2 N 0.048389940 0.070390490 1.115117700 N3 N 0.041209130 0.421351960 0.574948700 N4 N 0.303284920 0.053953400 0.479209760 N5 N 0.130836750 0.113378800 1.189135530 N6 N 0.123656020 0.464340480 0.648966360 #END data_T2_00073 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 24.114 _cell_length_b 7.1871 _cell_length_c 13.5868 _cell_angle_alpha 90.0 _cell_angle_beta 83.1793 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139093840 0.629589050 0.230748300 C2 C 0.084810190 0.547748250 0.282812520 C3 C 0.039155400 0.648756890 0.326566950 C4 C -0.006509470 0.547975850 0.370340910 C5 C -0.090783650 0.450074380 0.451144130 C6 C 0.186204600 0.547748810 0.283340690 C7 C 0.225825020 0.648758350 0.327553550 C8 C 0.265456680 0.547974880 0.371774490 C9 C 0.338601160 0.450073550 0.453387680 C10 C 0.146265640 0.547748870 0.126078170 C11 C 0.152280400 0.648757350 0.038059530 C12 C 0.158293200 0.547974610 -0.049981480 C13 C 0.169387660 0.450073950 -0.212469120 C14 C 0.139093730 0.270558540 0.230748420 C15 C 0.084810220 0.352399380 0.282812440 C16 C 0.039155310 0.251391270 0.326566940 C17 C -0.006509480 0.352172840 0.370340800 C18 C 0.186204620 0.352398700 0.283340760 C19 C 0.225824840 0.251388570 0.327553630 C20 C 0.265456730 0.352171450 0.371774660 C21 C 0.146265620 0.352398610 0.126078130 C22 C 0.152280310 0.251389790 0.038059750 C23 C 0.158293210 0.352172030 -0.049981660 H1 H 0.139092310 0.781324920 0.230750760 H2 H 0.039156370 0.799626490 0.326556100 H3 H 0.225823540 0.799627960 0.327549690 H4 H 0.152276220 0.799627100 0.038063980 H5 H -0.071359360 0.734028730 0.432519070 H6 H 0.321746840 0.734028120 0.434563820 H7 H 0.166818260 0.734028090 -0.175017050 H8 H 0.139092210 0.118822670 0.230750820 H9 H 0.039155940 0.100521670 0.326556200 H10 H 0.225823060 0.100518960 0.327549750 H11 H 0.152276150 0.100520050 0.038064230 H12 H -0.071359450 0.166119920 0.432519020 H13 H 0.321747810 0.166119050 0.434562190 H14 H 0.166819390 0.166118860 -0.175017100 O1 O -0.137322670 0.450074230 0.495766130 O2 O 0.379000210 0.450073180 0.498441040 O3 O 0.175504540 0.450073620 -0.302200020 N1 N -0.057760370 0.603004230 0.419470960 N2 N 0.309940790 0.603003420 0.421396230 N3 N 0.165041170 0.603003650 -0.148793560 N4 N -0.057760380 0.297144200 0.419470730 N5 N 0.309940620 0.297143240 0.421396630 N6 N 0.165040950 0.297143190 -0.148793450 #END data_T2_00074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8903 _cell_length_b 8.7305 _cell_length_c 16.7919 _cell_angle_alpha 90.0 _cell_angle_beta 103.9203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106494510 0.791308170 0.714629260 C2 C 0.151981280 0.841019340 0.695976030 C3 C 0.176127560 0.761210710 0.647943780 C4 C 0.217034310 0.825918590 0.638318810 C5 C 0.285222340 0.882231690 0.603798260 C6 C 0.115248330 0.785756270 0.808164220 C7 C 0.108506410 0.659459290 0.854491990 C8 C 0.118513330 0.677678080 0.939245520 C9 C 0.129668450 0.648201090 1.078896580 C10 C 0.072629080 0.923006130 0.686472280 C11 C 0.030060220 0.912126970 0.630451530 C12 C 0.004233790 1.045791790 0.612826630 C13 C -0.050743320 1.229382850 0.563525720 C14 C 0.136296200 1.048452260 0.782967250 C15 C 0.168196320 0.980931760 0.733158820 C16 C 0.209111230 1.045811180 0.723578460 C17 C 0.233287060 0.966156320 0.675587970 C18 C 0.131463540 0.925669470 0.845347340 C19 C 0.141490500 0.944062740 0.930127380 C20 C 0.134766200 0.817915870 0.976514980 C21 C 0.088844270 1.062919560 0.723655300 C22 C 0.063044150 1.196728670 0.706086670 C23 C 0.020486470 1.186029280 0.650095700 H1 H 0.093901010 0.682631190 0.685747320 H2 H 0.163600210 0.653162630 0.619222910 H3 H 0.095982500 0.551407400 0.825771860 H4 H 0.017540310 0.804070310 0.601732520 H5 H 0.247808640 0.682041100 0.562001560 H6 H 0.105394100 0.467790370 0.996954350 H7 H -0.059763880 0.999861830 0.525122790 H8 H 0.148892590 1.157127290 0.811848230 H9 H 0.221630160 1.153874280 0.752290430 H10 H 0.154012790 1.052122070 0.958840110 H11 H 0.075570350 1.304783250 0.734800930 H12 H 0.294948370 1.088787730 0.670097470 H13 H 0.152532880 0.874537770 1.105050730 H14 H -0.012624560 1.406608100 0.633220150 O1 O 0.318390290 0.874608010 0.574444110 O2 O 0.131332910 0.593209820 1.145724890 O3 O -0.085587440 1.292051740 0.525998830 N1 N 0.248989180 0.778117750 0.595513710 N2 N 0.115782980 0.577704140 1.002363380 N3 N -0.038708860 1.075383520 0.561040810 N4 N 0.274377240 0.997180400 0.653731140 N5 N 0.141171360 0.796766520 1.060580960 N6 N -0.013320560 1.294446350 0.619258240 #END data_T2_00075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3335 _cell_length_b 16.546 _cell_length_c 28.9222 _cell_angle_alpha 90.0 _cell_angle_beta 136.1434 _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 0.001841210 0.865872540 0.192704200 C2 C 0.278126720 0.870896950 0.264030100 C3 C 0.338211230 0.889980420 0.320677760 C4 C 0.602998290 0.891389930 0.381301720 C5 C 1.002335110 0.901725450 0.491456730 C6 C -0.000580180 0.924208780 0.151232430 C7 C -0.174883550 0.988139950 0.113016960 C8 C -0.144549300 1.034399050 0.078752100 C9 C -0.177923130 1.127495350 0.013782710 C10 C -0.023019730 0.780984470 0.167669040 C11 C -0.216124660 0.724475470 0.143300390 C12 C -0.204583120 0.650264010 0.122891590 C13 C -0.272630220 0.521019560 0.083498610 C14 C 0.365976180 0.834408810 0.199752970 C15 C 0.476252580 0.853777430 0.267865220 C16 C 0.741226110 0.855157090 0.328479080 C17 C 0.801584810 0.874230580 0.385145800 C18 C 0.197547090 0.907089270 0.155067610 C19 C 0.228135930 0.953316260 0.120818510 C20 C 0.054037760 1.017239920 0.082596180 C21 C 0.175107730 0.763864840 0.171504260 C22 C 0.186892440 0.689652150 0.151101820 C23 C -0.005997120 0.633104650 0.126735610 H1 H -0.152045540 0.879171100 0.189727390 H2 H 0.185185020 0.903194000 0.317712810 H3 H -0.327897110 1.001357670 0.110055990 H4 H -0.369123960 0.737698300 0.140343890 H5 H 0.645186520 0.922249540 0.460935350 H6 H -0.435359950 1.128937030 0.023618230 H7 H -0.522017070 0.573709880 0.087460300 H8 H 0.519875370 0.821112470 0.202734030 H9 H 0.894229770 0.841927540 0.331438410 H10 H 0.381151960 0.940090830 0.123781720 H11 H 0.339922190 0.676431960 0.154069170 H12 H 1.221169110 0.872480550 0.472084870 H13 H 0.140618600 1.079167360 0.034766260 H14 H 0.053962560 0.523941510 0.098608450 O1 O 1.168029170 0.912170820 0.551226580 O2 O -0.251216670 1.183634830 -0.023166800 O3 O -0.365013060 0.454379400 0.060694100 N1 N 0.729649130 0.907707730 0.446040920 N2 N -0.281054660 1.101047580 0.036988270 N3 N -0.362160360 0.581708340 0.096685400 N4 N 1.039857150 0.880903390 0.452045640 N5 N 0.029154510 1.074243640 0.042993300 N6 N -0.051951000 0.554904110 0.102690440 #END data_T2_00076 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 55.4041 _cell_length_b 23.9627 _cell_length_c 7.1518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.825798530 0.445280230 0.397329840 C2 C 0.813362390 0.391671910 0.462159760 C3 C 0.807247600 0.346505650 0.349355910 C4 C 0.795976350 0.301423400 0.435365960 C5 C 0.777419990 0.218183750 0.507296870 C6 C 0.809186940 0.493263370 0.455127330 C7 C 0.799557110 0.533538260 0.336403310 C8 C 0.784772610 0.573918340 0.416499340 C9 C 0.759736100 0.648403110 0.477516620 C10 C 0.848580820 0.451018290 0.516616150 C11 C 0.872075580 0.455748400 0.449596640 C12 C 0.890423560 0.460570050 0.581407660 C13 C 0.926536010 0.469425190 0.737870380 C14 C 0.816631590 0.445447060 0.751077510 C15 C 0.808374680 0.391762780 0.654634270 C16 C 0.797101920 0.346690340 0.740874660 C17 C 0.790977060 0.301514440 0.628287960 C18 C 0.804199170 0.493354240 0.647603030 C19 C 0.789411280 0.533722830 0.727926160 C20 C 0.779773230 0.574009430 0.609421620 C21 C 0.843593070 0.451109110 0.709092020 C22 C 0.861929780 0.455933080 0.841117230 C23 C 0.885424290 0.460661110 0.774329260 H1 H 0.829672180 0.445208190 0.247825800 H2 H 0.811102250 0.346436320 0.200710210 H3 H 0.803410160 0.533466560 0.187755170 H4 H 0.875926730 0.455674130 0.300945410 H5 H 0.788371110 0.237248040 0.233174840 H6 H 0.772183550 0.631118150 0.205914020 H7 H 0.924886760 0.467250370 0.444265090 H8 H 0.812756900 0.445516140 0.900579930 H9 H 0.793252400 0.346760960 0.889528330 H10 H 0.785560230 0.533791160 0.876577420 H11 H 0.858076800 0.455999120 0.989765650 H12 H 0.773871050 0.237512000 0.792727430 H13 H 0.757683820 0.631383180 0.765467390 H14 H 0.910386640 0.467515570 1.003817980 O1 O 0.768552990 0.172190870 0.493750800 O2 O 0.747294120 0.689516970 0.457949510 O3 O 0.947859240 0.474280270 0.771006690 N1 N 0.787618960 0.250748220 0.366233200 N2 N 0.772474500 0.619164120 0.340729650 N3 N 0.915309340 0.465902970 0.563677040 N4 N 0.779809680 0.250890430 0.667592870 N5 N 0.764665060 0.619306170 0.642089240 N6 N 0.907499970 0.466044970 0.865037020 #END data_T2_00077 loop_ _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 13.7326 _cell_length_b 26.9633 _cell_length_c 12.4163 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235392190 0.113082210 0.584421570 C2 C 0.302971940 0.136443660 0.500650630 C3 C 0.274832770 0.155647390 0.401369270 C4 C 0.347653610 0.175393140 0.336342900 C5 C 0.437978290 0.211591480 0.201357460 C6 C 0.275331550 0.061047780 0.605831600 C7 C 0.223949170 0.016837010 0.594998730 C8 C 0.273520030 -0.026843750 0.618452650 C9 C 0.320930090 -0.107697070 0.646772680 C10 C 0.250701490 0.142418630 0.688502260 C11 C 0.178616370 0.166644740 0.747157150 C12 C 0.207480340 0.191420620 0.840108840 C13 C 0.216675320 0.236912570 0.996689460 C14 C 0.415010710 0.114044770 0.645415030 C15 C 0.400702500 0.136967390 0.533837430 C16 C 0.473629820 0.156712750 0.468875390 C17 C 0.445611390 0.175918120 0.369606850 C18 C 0.373062790 0.061571440 0.639018470 C19 C 0.422748370 0.017902440 0.662505370 C20 C 0.371478070 -0.026318920 0.651716500 C21 C 0.348432770 0.142942390 0.721689220 C22 C 0.377414460 0.167710040 0.814663400 C23 C 0.305437890 0.191945590 0.873372790 H1 H 0.159481610 0.112675730 0.558640500 H2 H 0.199351880 0.155245780 0.375748460 H3 H 0.148470520 0.016434920 0.569369850 H4 H 0.103140280 0.166241890 0.721518880 H5 H 0.286389550 0.202547650 0.188064850 H6 H 0.179228560 -0.089761250 0.595854340 H7 H 0.083789740 0.225735360 0.916180320 H8 H 0.490923230 0.114451890 0.671189100 H9 H 0.549105400 0.157120290 0.494514900 H10 H 0.498226140 0.018309500 0.688136980 H11 H 0.452894860 0.168116110 0.840285940 H12 H 0.570507230 0.204070250 0.284543600 H13 H 0.463345720 -0.088238930 0.692335490 H14 H 0.367907300 0.227257040 1.012660410 O1 O 0.460810840 0.231436550 0.117629480 O2 O 0.320058600 -0.152491220 0.653246580 O3 O 0.194708470 0.261897040 1.073963500 N1 N 0.345265580 0.197103130 0.234797020 N2 N 0.245033000 -0.076319090 0.616222590 N3 N 0.155756520 0.218777180 0.915867280 N4 N 0.498283480 0.197923190 0.286758040 N5 N 0.398051150 -0.075499110 0.668182950 N6 N 0.308774760 0.219597300 0.967827850 #END data_T2_00078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.4061 _cell_length_b 8.6971 _cell_length_c 12.4051 _cell_angle_alpha 86.0252 _cell_angle_beta 75.9098 _cell_angle_gamma 93.9777 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731477920 0.883029730 0.637597410 C2 C 0.606722510 0.886674490 0.690155090 C3 C 0.546229690 1.015555630 0.689895770 C4 C 0.432933210 0.994947840 0.742438140 C5 C 0.246883770 1.022192490 0.816380530 C6 C 0.782242750 0.822402430 0.731192350 C7 C 0.869364380 0.897237590 0.765460760 C8 C 0.903720420 0.822561250 0.852528580 C9 C 0.990174370 0.750014830 0.990172910 C10 C 0.741247310 0.758097960 0.555656190 C11 C 0.793857310 0.778878050 0.442318860 C12 C 0.793684820 0.650139030 0.381744310 C13 C 0.816407140 0.477816920 0.246900690 C14 C 0.637565030 0.617023230 0.731515760 C15 C 0.555624580 0.741939950 0.741256030 C16 C 0.442289450 0.721146470 0.793842020 C17 C 0.381716430 0.849876830 0.793657840 C18 C 0.731144470 0.677667060 0.782293800 C19 C 0.765422830 0.602825460 0.869408130 C20 C 0.852503580 0.677490050 0.903748700 C21 C 0.690148920 0.613362440 0.606757530 C22 C 0.689916490 0.484467600 0.546265840 C23 C 0.742468200 0.505068270 0.432963840 H1 H 0.771164840 0.995453610 0.597906950 H2 H 0.585696730 1.127328500 0.650419400 H3 H 0.908825890 1.009016020 0.725990490 H4 H 0.833312730 0.890663040 0.402855930 H5 H 0.358138620 1.209576320 0.730960410 H6 H 1.038630500 0.960389730 0.890059700 H7 H 0.879520910 0.711207220 0.209599840 H8 H 0.597871970 0.504604070 0.771209950 H9 H 0.402829040 0.609360260 0.833297110 H10 H 0.725957060 0.491044690 0.908869260 H11 H 0.650445050 0.372693020 0.585734530 H12 H 0.209588860 0.788811250 0.879518740 H13 H 0.890082830 0.539622850 1.038616950 H14 H 0.730973170 0.290441050 0.358158770 O1 O 0.158282840 1.077294160 0.843071140 O2 O 1.052072510 0.749995250 1.052028250 O3 O 0.843079660 0.422717250 0.158289380 N1 N 0.349757540 1.096393560 0.757426350 N2 N 0.986269360 0.863318030 0.906256540 N3 N 0.837471760 0.630226750 0.269774870 N4 N 0.269752860 0.869780930 0.837435580 N5 N 0.906264240 0.636705770 0.986266380 N6 N 0.757466520 0.403614140 0.349784480 #END data_T2_00079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.3381 _cell_length_b 11.9083 _cell_length_c 36.4136 _cell_angle_alpha 90.0 _cell_angle_beta 20.5339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027502610 0.029344420 0.615459370 C2 C -0.071923020 -0.029588170 0.721559770 C3 C -0.079486200 -0.079049050 0.762967000 C4 C -0.177429070 -0.128610020 0.861217630 C5 C -0.318730790 -0.220061590 1.017728260 C6 C 0.053414890 -0.030350140 0.555773770 C7 C 0.151265390 -0.080468020 0.457749210 C8 C 0.158760080 -0.130673010 0.416535360 C9 C 0.212049040 -0.223296240 0.315658290 C10 C -0.008939950 0.147892030 0.638192760 C11 C 0.036450770 0.247646100 0.609507830 C12 C -0.008532320 0.347347530 0.637657990 C13 C -0.052100250 0.531389590 0.664804070 C14 C -0.133284610 0.029205570 0.716571540 C15 C -0.159407420 -0.029663550 0.776574870 C16 C -0.257441280 -0.079202560 0.874875260 C17 C -0.265116910 -0.128685550 0.916360700 C18 C -0.034070050 -0.030425710 0.610789210 C19 C -0.026691690 -0.080621640 0.569658810 C20 C 0.071072140 -0.130748870 0.471678430 C21 C -0.096425040 0.147816600 0.693208360 C22 C -0.141505190 0.247492310 0.721416640 C23 C -0.096219940 0.347272090 0.692800920 H1 H 0.095453870 0.029400260 0.572728950 H2 H -0.011920920 -0.078978480 0.720477940 H3 H 0.218828200 -0.080405350 0.415263380 H4 H 0.104011020 0.247699340 0.567025460 H5 H -0.169102630 -0.198881100 0.908040590 H6 H 0.316831040 -0.201831990 0.265289290 H7 H 0.074986270 0.489070420 0.584953440 H8 H -0.201239210 0.029144220 0.759306380 H9 H -0.325006390 -0.079248690 0.917364110 H10 H -0.094259170 -0.080675540 0.612150790 H11 H -0.209074970 0.247428940 0.763911650 H12 H -0.423433280 -0.199100460 1.067978150 H13 H 0.062501480 -0.202049570 0.425225310 H14 H -0.179343050 0.488851050 0.744889100 O1 O -0.372550360 -0.270543040 1.088932840 O2 O 0.265695210 -0.274406680 0.244716390 O3 O -0.051960350 0.633044420 0.664585430 N1 N -0.212054640 -0.184170230 0.924135010 N2 N 0.242475860 -0.186944740 0.322921070 N3 N 0.016280800 0.459311550 0.621899890 N4 N -0.349030060 -0.184288140 1.010272890 N5 N 0.105500210 -0.187063360 0.409059210 N6 N -0.120695080 0.459193250 0.708038230 #END data_T2_00080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6362 _cell_length_b 12.3212 _cell_length_c 19.8776 _cell_angle_alpha 90.0 _cell_angle_beta 140.6599 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862642200 0.204045890 0.862029060 C2 C 0.795982910 0.316730240 0.832741390 C3 C 0.811796670 0.383910810 0.897547760 C4 C 0.742243000 0.483893220 0.856102790 C5 C 0.651117980 0.654097730 0.825993310 C6 C 0.737185380 0.126674150 0.776697180 C7 C 0.703531840 0.034012120 0.794364780 C8 C 0.584511180 -0.025886960 0.705771090 C9 C 0.402112600 -0.150751100 0.588653560 C10 C 0.950929050 0.208624620 0.847376000 C11 C 1.097011340 0.184913810 0.924485150 C12 C 1.157771750 0.193991750 0.895350640 C13 C 1.307176410 0.196437300 0.887971730 C14 C 0.710785630 0.262376110 0.672984230 C15 C 0.713357730 0.348467620 0.729881910 C16 C 0.643725930 0.448469120 0.688317910 C17 C 0.659425790 0.515704460 0.753004200 C18 C 0.654559470 0.158411720 0.673836990 C19 C 0.535459290 0.098571310 0.585132760 C20 C 0.501693400 0.005924240 0.602672170 C21 C 0.868303250 0.240362320 0.744515800 C22 C 0.928939500 0.249472450 0.715254210 C23 C 1.074954790 0.225802880 0.792252290 H1 H 0.926818670 0.179396800 0.941924510 H2 H 0.875621470 0.359398400 0.976989850 H3 H 0.767349580 0.009504000 0.873806050 H4 H 1.160820580 0.160410310 1.003925410 H5 H 0.782680090 0.572400780 0.970565960 H6 H 0.554724400 -0.164446190 0.753281920 H7 H 1.383304580 0.153429890 1.027311600 H8 H 0.646604990 0.287030660 0.593088940 H9 H 0.579926400 0.472979530 0.608881620 H10 H 0.471652810 0.123085880 0.505695660 H11 H 0.865124180 0.273991130 0.635815770 H12 H 0.542476020 0.664666500 0.671537890 H13 H 0.314521490 -0.072182400 0.454253590 H14 H 1.143099620 0.245693360 0.728282610 O1 O 0.623663160 0.739306820 0.837833090 O2 O 0.324269120 -0.228499750 0.552445930 O3 O 1.412554970 0.189022780 0.912369040 N1 N 0.735295330 0.568789560 0.898119180 N2 N 0.522056130 -0.120438220 0.694873380 N3 N 1.297083580 0.176863940 0.951185770 N4 N 0.605928260 0.618481230 0.737070930 N5 N 0.392688330 -0.070746240 0.533824960 N6 N 1.167716040 0.226556080 0.790137320 #END data_T2_00081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.4037 _cell_length_b 10.1281 _cell_length_c 27.6545 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.004429340 0.206789470 0.582332010 C2 C -0.055426960 0.293948860 0.612813330 C3 C -0.143280630 0.316230840 0.604352870 C4 C -0.186576920 0.399108760 0.636411830 C5 C -0.285939720 0.525639700 0.677884470 C6 C 0.079781590 0.295079130 0.566440510 C7 C 0.105640080 0.318328740 0.518976340 C8 C 0.176086320 0.402161600 0.512024890 C9 C 0.286641130 0.530435440 0.481504180 C10 C 0.043166010 0.105023690 0.617045480 C11 C 0.038205560 -0.031531350 0.612142670 C12 C 0.077818100 -0.107540490 0.647764510 C13 C 0.131462150 -0.274268690 0.695818210 C14 C 0.083734630 0.314561980 0.654424420 C15 C -0.012276740 0.352587810 0.652038870 C16 C -0.055507520 0.435510460 0.684142880 C17 C -0.143326430 0.457884010 0.675728590 C18 C 0.122932070 0.353718660 0.605666270 C19 C 0.193413960 0.437609740 0.598767220 C20 C 0.219336950 0.460937310 0.551341640 C21 C 0.086316460 0.163663110 0.656271320 C22 C 0.125979050 0.087749140 0.691933040 C23 C 0.121068530 -0.048765460 0.687081190 H1 H -0.029089560 0.161244960 0.551864030 H2 H -0.176603440 0.270930310 0.574060450 H3 H 0.072313260 0.273036630 0.488683600 H4 H 0.004874240 -0.076813460 0.581849410 H5 H -0.320775250 0.418011990 0.615839380 H6 H 0.203429340 0.422391320 0.436053090 H7 H 0.061343720 -0.314301930 0.632261620 H8 H 0.117248960 0.360112350 0.684892780 H9 H -0.022180300 0.480784940 0.714439030 H10 H 0.226737260 0.482892500 0.629063040 H11 H 0.159298320 0.133042020 0.722228250 H12 H -0.195331260 0.588484550 0.729874040 H13 H 0.328875010 0.592862070 0.550087630 H14 H 0.186789440 -0.143829230 0.746295780 O1 O -0.352753320 0.579285220 0.689931120 O2 O 0.335761140 0.585024320 0.453794200 O3 O 0.149130990 -0.382569980 0.711503670 N1 N -0.272309210 0.441655660 0.638630570 N2 N 0.218016650 0.445767340 0.470460660 N3 N 0.085135860 -0.243320830 0.653982170 N4 N -0.204748440 0.533467240 0.700046510 N5 N 0.285577170 0.537579720 0.531876560 N6 N 0.152696390 -0.151508710 0.715398230 #END data_T2_00082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8193 _cell_length_b 23.074 _cell_length_c 20.8258 _cell_angle_alpha 90.0 _cell_angle_beta 146.6018 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775428430 0.607027580 0.817054520 C2 C 0.759343270 0.667789960 0.781646490 C3 C 0.958815440 0.702330930 0.842242420 C4 C 0.905223110 0.756547580 0.795445080 C5 C 0.916807250 0.848028610 0.755976890 C6 C 0.634757810 0.609671610 0.825349170 C7 C 0.729456430 0.595339460 0.922708920 C8 C 0.571055780 0.600666310 0.912675870 C9 C 0.389211590 0.601912320 0.941051290 C10 C 0.624248060 0.567539070 0.713482850 C11 C 0.710137510 0.517794230 0.716771000 C12 C 0.542934630 0.487703210 0.612643310 C13 C 0.344848540 0.423584540 0.467357080 C14 C 0.325133060 0.642010550 0.625963830 C15 C 0.514336930 0.686824120 0.677673800 C16 C 0.460440150 0.741049100 0.630748150 C17 C 0.659647220 0.775626020 0.691230640 C18 C 0.389749970 0.628705960 0.721375910 C19 C 0.231076080 0.634058140 0.711212450 C20 C 0.325479410 0.619744860 0.808461400 C21 C 0.379240060 0.586573420 0.609509410 C22 C 0.211759890 0.556512700 0.505275840 C23 C 0.297359220 0.506781550 0.508429060 H1 H 0.965738140 0.592244790 0.897815400 H2 H 1.148030570 0.687625600 0.922535270 H3 H 0.918677240 0.580638440 1.003004940 H4 H 0.899364960 0.503098190 0.797070950 H5 H 1.241970790 0.801473910 0.904195380 H6 H 0.758948230 0.576148090 1.073627410 H7 H 0.718354310 0.412901450 0.639960960 H8 H 0.134828910 0.656797110 0.545204590 H9 H 0.271214880 0.755744580 0.550442970 H10 H 0.041856350 0.648757830 0.630910380 H11 H 0.022546080 0.571217240 0.424977710 H12 H 0.529700490 0.856809300 0.601931020 H13 H 0.046675650 0.631482220 0.771362420 H14 H 0.006081960 0.468236170 0.337696910 O1 O 0.991011730 0.893279530 0.762956320 O2 O 0.356584350 0.597322290 0.985489160 O3 O 0.303277610 0.382914030 0.415896000 N1 N 1.055953490 0.801014120 0.832413730 N2 N 0.604151410 0.590255540 0.990903500 N3 N 0.566159480 0.437547820 0.585268160 N4 N 0.672344190 0.830816120 0.669622380 N5 N 0.220542370 0.620057910 0.828112350 N6 N 0.182550070 0.467350130 0.422476690 #END data_T2_00083 loop_ _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 13.3179 _cell_length_b 27.3495 _cell_length_c 12.5942 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027990140 0.650201890 0.314715010 C2 C 0.092292500 0.696400160 0.322696050 C3 C 0.059735460 0.743991380 0.304100240 C4 C 0.130108910 0.781207440 0.315602120 C5 C 0.215058510 0.854426060 0.323667180 C6 C 0.081210340 0.616695970 0.235398570 C7 C 0.039337240 0.597256110 0.143369530 C8 C 0.100390320 0.567422460 0.081431560 C9 C 0.168131640 0.516895800 -0.046026110 C10 C 0.035691930 0.624871600 0.422697510 C11 C -0.044451330 0.612324640 0.488175990 C12 C -0.021677530 0.589389890 0.583786220 C13 C -0.024583210 0.551598420 0.747100430 C14 C 0.211114300 0.631722960 0.368284190 C15 C 0.191930470 0.686345670 0.351843160 C16 C 0.262412450 0.723539330 0.363389340 C17 C 0.229978540 0.771129600 0.344817070 C18 C 0.180849000 0.606641450 0.264545730 C19 C 0.242016400 0.576803950 0.202659240 C20 C 0.200260240 0.557344600 0.110646240 C21 C 0.135330640 0.614817080 0.451844850 C22 C 0.158226730 0.591872550 0.547465160 C23 C 0.078191840 0.579312030 0.613001140 H1 H -0.049402040 0.658013180 0.292074110 H2 H -0.017219370 0.751754160 0.281599460 H3 H -0.037615110 0.605021850 0.120864030 H4 H -0.121400800 0.620093730 0.465664670 H5 H 0.062156350 0.851003340 0.282808420 H6 H 0.019191290 0.541989570 -0.055640610 H7 H -0.157233920 0.573772150 0.670467730 H8 H 0.288508350 0.623914790 0.390922930 H9 H 0.339360270 0.715772110 0.385909810 H10 H 0.318966660 0.569039620 0.225175060 H11 H 0.235179990 0.584111330 0.569974900 H12 H 0.351819160 0.821773590 0.367543510 H13 H 0.308853630 0.512758700 0.029095120 H14 H 0.132428960 0.544541400 0.755201820 O1 O 0.234394840 0.897642460 0.320054540 O2 O 0.177959380 0.491768630 -0.124468730 O3 O -0.053761940 0.533519120 0.829229630 N1 N 0.123332480 0.831630150 0.303422640 N2 N 0.083148250 0.542588660 -0.013165950 N3 N -0.081878450 0.572303720 0.666006310 N4 N 0.279336820 0.815887730 0.349058790 N5 N 0.239152880 0.526846470 0.032469750 N6 N 0.074126240 0.556561500 0.711642360 #END data_T2_00084 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 27.7179 _cell_length_b 27.7179 _cell_length_c 11.959 _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 -0.176210070 0.399374400 0.241223820 C2 C -0.131389910 0.380858470 0.180167010 C3 C -0.126490310 0.375565100 0.064996330 C4 C -0.082618450 0.358070530 0.025641740 C5 C -0.018664910 0.331098740 -0.080097380 C6 C -0.190261150 0.359955650 0.324612350 C7 C -0.234874480 0.337075760 0.330919700 C8 C -0.240526720 0.301995560 0.413077950 C9 C -0.267972400 0.242576030 0.531598700 C10 C -0.159565580 0.442479020 0.311165190 C11 C -0.178355120 0.488992260 0.306132400 C12 C -0.158174790 0.523322390 0.376939420 C13 C -0.137942070 0.592006280 0.474505800 C14 C -0.106878080 0.377678410 0.376153160 C15 C -0.093666340 0.369053730 0.253582360 C16 C -0.049755490 0.351552620 0.214332700 C17 C -0.044807150 0.346238360 0.099227730 C18 C -0.152537350 0.348150740 0.398028120 C19 C -0.158138800 0.313063000 0.480257450 C20 C -0.202715400 0.290163210 0.486664090 C21 C -0.121841710 0.430674180 0.384580980 C22 C -0.101619920 0.464979550 0.455469400 C23 C -0.120363590 0.511490270 0.450525290 H1 H -0.205510830 0.408542830 0.184196170 H2 H -0.155624590 0.384686970 0.008301460 H3 H -0.264007670 0.346194820 0.274219390 H4 H -0.207487170 0.498107950 0.249425890 H5 H -0.083882010 0.353111370 -0.153959730 H6 H -0.312125150 0.272072300 0.406056820 H7 H -0.193074930 0.591973230 0.353765940 H8 H -0.077575790 0.368508310 0.433175150 H9 H -0.020621090 0.342440630 0.271035810 H10 H -0.129003340 0.303948260 0.536955270 H11 H -0.072483450 0.455861330 0.512161550 H12 H 0.025786220 0.318793110 0.059469530 H13 H -0.202457420 0.237754550 0.619488170 H14 H -0.083407340 0.557654680 0.567197110 O1 O 0.006212070 0.319471210 -0.158808270 O2 O -0.293571890 0.213036020 0.576745050 O3 O -0.137203350 0.633204750 0.508053090 N1 N -0.065848780 0.348595690 -0.081716210 N2 N -0.279341950 0.272787880 0.442105090 N3 N -0.167994950 0.572013260 0.393218060 N4 N -0.006784520 0.330112900 0.033231040 N5 N -0.220277600 0.254304820 0.557051980 N6 N -0.108930500 0.553530330 0.508165060 #END data_T2_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 12.3301 _cell_length_b 22.6021 _cell_length_c 17.1691 _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 0.241291200 0.318782650 0.413175990 C2 C 0.215557580 0.306010140 0.328305550 C3 C 0.220418000 0.250928470 0.292113340 C4 C 0.193759000 0.248521970 0.214115630 C5 C 0.158339640 0.221082390 0.088405240 C6 C 0.329927330 0.366167210 0.410762360 C7 C 0.430988720 0.361678480 0.443912010 C8 C 0.500543550 0.409878870 0.435278050 C9 C 0.642678170 0.475835940 0.437589360 C10 C 0.140016580 0.348269480 0.449620580 C11 C 0.081368010 0.328718000 0.515423950 C12 C -0.008829730 0.361848460 0.539447140 C13 C -0.161536320 0.399990800 0.602027080 C14 C 0.185198940 0.412515830 0.338824590 C15 C 0.185037690 0.357010520 0.287851010 C16 C 0.158336460 0.354669940 0.209823250 C17 C 0.163168080 0.299640890 0.173567040 C18 C 0.299407390 0.417167900 0.370307490 C19 C 0.368906490 0.465420970 0.361620930 C20 C 0.469952890 0.460997920 0.394729270 C21 C 0.109496450 0.399270190 0.409165690 C22 C 0.019286360 0.432459950 0.433133330 C23 C -0.039420630 0.412967280 0.498898670 H1 H 0.264997850 0.279167490 0.444596450 H2 H 0.243979820 0.211541430 0.323362480 H3 H 0.454554230 0.322289730 0.475155970 H4 H 0.104938210 0.289327310 0.546661970 H5 H 0.207340180 0.159165250 0.171511290 H6 H 0.650748570 0.392395050 0.491197160 H7 H -0.085514990 0.322950430 0.641723680 H8 H 0.161493370 0.452129020 0.307399440 H9 H 0.134756500 0.394058710 0.178585210 H10 H 0.345330190 0.504808070 0.330377820 H11 H -0.004284920 0.471845370 0.401884450 H12 H 0.118614180 0.307430970 0.053903590 H13 H 0.562022300 0.540661540 0.373591010 H14 H -0.174239670 0.471216980 0.524116900 O1 O 0.147226270 0.191814590 0.030179990 O2 O 0.729608300 0.498149280 0.450074250 O3 O -0.237430360 0.406933820 0.647773670 N1 N 0.190108710 0.201924810 0.161395540 N2 N 0.604872870 0.420081410 0.460415480 N3 N -0.083793710 0.355134610 0.601229300 N4 N 0.142323210 0.281776690 0.098055420 N5 N 0.557087720 0.499933200 0.397074910 N6 N -0.131579230 0.434986430 0.537888740 #END data_T2_00086 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 45.783 _cell_length_b 45.783 _cell_length_c 7.1185 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116724950 0.154117910 0.728494240 C2 C 0.107307810 0.127110010 0.839561880 C3 C 0.097030930 0.101057950 0.763520220 C4 C 0.089561010 0.078966050 0.888809620 C5 C 0.074542300 0.036464240 1.032147840 C6 C 0.098162750 0.179423970 0.802219670 C7 C 0.080190450 0.197369090 0.694774440 C8 C 0.065026630 0.219285540 0.788653670 C9 C 0.035812860 0.258003270 0.874015640 C10 C 0.148129590 0.160644300 0.788653580 C11 C 0.172173170 0.162786640 0.669811370 C12 C 0.199035360 0.168893830 0.752291230 C13 C 0.247384550 0.178432420 0.816616680 C14 C 0.121727790 0.161173500 1.086695990 C15 C 0.110029890 0.130949020 1.034459760 C16 C 0.102567970 0.108866940 1.159968520 C17 C 0.092289430 0.082813960 1.084160590 C18 C 0.100884800 0.183263010 0.997118820 C19 C 0.085727540 0.205178100 1.091226970 C20 C 0.067754970 0.223133490 0.984005110 C21 C 0.150851690 0.164483310 0.983552870 C22 C 0.177710180 0.170595640 1.066261680 C23 C 0.201763800 0.172741750 0.947641770 H1 H 0.114610020 0.151135170 0.577109660 H2 H 0.094931780 0.098093690 0.612996590 H3 H 0.078089450 0.194403470 0.544252970 H4 H 0.170069960 0.159819540 0.519292260 H5 H 0.074361890 0.041123630 0.738324090 H6 H 0.038907420 0.243944990 0.593550620 H7 H 0.232599240 0.171090730 0.541009290 H8 H 0.123841560 0.164154620 1.238082570 H9 H 0.104673370 0.111832270 1.310487680 H10 H 0.087831110 0.208142130 1.241748240 H11 H 0.179811510 0.173558350 1.216785480 H12 H 0.082275370 0.052284130 1.304921890 H13 H 0.046821260 0.255106070 1.160148020 H14 H 0.240512610 0.182251860 1.107607050 O1 O 0.065495200 0.011930840 1.057364450 O2 O 0.018930910 0.278325430 0.867210960 O3 O 0.273332050 0.182632390 0.798204120 N1 N 0.078834000 0.050867440 0.861676050 N2 N 0.045667090 0.240581050 0.726261280 N3 N 0.226841010 0.172443640 0.677108460 N4 N 0.083096030 0.056878210 1.166829950 N5 N 0.049928950 0.246591720 1.031415500 N6 N 0.231102970 0.178454290 0.982262920 #END data_T2_00087 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 15.4677 _cell_length_b 15.4677 _cell_length_c 15.4677 _cell_angle_alpha 83.1255 _cell_angle_beta 83.1255 _cell_angle_gamma 83.1255 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881088170 0.220588650 0.473005630 C2 C 0.975508070 0.197251290 0.494835720 C3 C 1.002415310 0.140755440 0.565882160 C4 C 1.091710590 0.128041240 0.574320780 C5 C 1.229279210 0.085472470 0.617243300 C6 C 0.863736880 0.320418710 0.468184120 C7 C 0.796644150 0.367516380 0.516824990 C8 C 0.791914960 0.458416830 0.502844130 C9 C 0.755953010 0.607065520 0.504382490 C10 C 0.879909320 0.197361760 0.379794510 C11 C 0.826441380 0.140960650 0.354120460 C12 C 0.835345580 0.128331490 0.265809580 C13 C 0.824549300 0.085903250 0.130166160 C14 C 0.992065140 0.298491520 0.361585290 C15 C 1.035890630 0.239638350 0.434211680 C16 C 1.125241650 0.226976270 0.442564930 C17 C 1.152233560 0.170526790 0.513555800 C18 C 0.924119850 0.362806110 0.407559790 C19 C 0.919471920 0.453738030 0.393506550 C20 C 0.852438050 0.500902670 0.442079180 C21 C 0.940292380 0.239749080 0.319170090 C22 C 0.949268380 0.227182000 0.230802780 C23 C 0.895868390 0.170816940 0.205044670 H1 H 0.834188520 0.187664130 0.520096850 H2 H 0.955778320 0.108015570 0.612695480 H3 H 0.750011100 0.334776850 0.563643370 H4 H 0.779812730 0.108221790 0.400944830 H5 H 1.116775250 0.038567170 0.688468340 H6 H 0.683438590 0.516086540 0.585137340 H7 H 0.746255590 0.038951270 0.242552730 H8 H 1.038969000 0.331414680 0.314497940 H9 H 1.171873070 0.259707820 0.395737580 H10 H 0.966107180 0.486469960 0.346684170 H11 H 0.995907810 0.259915020 0.183986250 H12 H 1.292316740 0.161792670 0.512225230 H13 H 0.858978680 0.639312650 0.408892860 H14 H 0.921795860 0.162178350 0.066309180 O1 O 1.288537800 0.050233490 0.657724560 O2 O 0.719372630 0.677423290 0.521998240 O3 O 0.801886980 0.050730280 0.072040080 N1 N 1.139957750 0.077289690 0.635971850 N2 N 0.734628370 0.523954770 0.539326660 N3 N 0.793366790 0.077673110 0.218875300 N4 N 1.234499460 0.143655510 0.541052030 N5 N 0.829170430 0.590320720 0.444407220 N6 N 0.887908940 0.144038910 0.123955600 #END data_T2_00088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1949 _cell_length_b 18.1306 _cell_length_c 21.2704 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745245130 0.385757320 0.679164080 C2 C 0.846529010 0.349030270 0.650530500 C3 C 0.902828800 0.289004240 0.675461780 C4 C 0.993434290 0.263579770 0.642150110 C5 C 1.145698840 0.201555520 0.606105150 C6 C 0.774550270 0.467191630 0.687618010 C7 C 0.770327340 0.506545540 0.743744970 C8 C 0.800384780 0.580523680 0.741632520 C9 C 0.840890360 0.701947100 0.763164240 C10 C 0.656353750 0.383154530 0.628471950 C11 C 0.552764420 0.351819930 0.634857990 C12 C 0.483436170 0.355086600 0.582991710 C13 C 0.340519510 0.346002000 0.512696990 C14 C 0.806237900 0.447333960 0.575533050 C15 C 0.879715030 0.382534260 0.594144740 C16 C 0.970333820 0.357155670 0.560765630 C17 C 1.026697470 0.297161590 0.585633250 C18 C 0.807736650 0.500695850 0.631231930 C19 C 0.837833230 0.574697590 0.629047590 C20 C 0.833648250 0.614105690 0.685115630 C21 C 0.689540080 0.416658690 0.572085770 C22 C 0.620270010 0.419971740 0.520161330 C23 C 0.516699190 0.388668360 0.526474950 H1 H 0.719471430 0.359732170 0.722961460 H2 H 0.877188060 0.263127370 0.719006270 H3 H 0.744694880 0.480667490 0.787290520 H4 H 0.527141620 0.325940720 0.678404970 H5 H 1.066197650 0.171020830 0.689860580 H6 H 0.787133720 0.629132230 0.833647230 H7 H 0.329064310 0.303251310 0.604342490 H8 H 0.832018290 0.473356750 0.531735940 H9 H 0.995953280 0.383029230 0.517215620 H10 H 0.863460820 0.600570020 0.585498650 H11 H 0.645907110 0.445843400 0.476613850 H12 H 1.162674750 0.268421810 0.525938600 H13 H 0.883608620 0.726534160 0.669725110 H14 H 0.425540590 0.400653800 0.440420850 O1 O 1.220599680 0.158031090 0.601805020 O2 O 0.854054900 0.759732160 0.790657570 O3 O 0.252418990 0.331701370 0.489479370 N1 N 1.066561120 0.206208520 0.653295370 N2 N 0.805543930 0.634716910 0.787793140 N3 N 0.377062410 0.329914690 0.573312500 N4 N 1.118520810 0.258666020 0.565011480 N5 N 0.857504340 0.687174380 0.699509310 N6 N 0.429022630 0.382372100 0.485028490 #END data_T2_00089 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 54.1902 _cell_length_b 23.9101 _cell_length_c 7.1748 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.565490320 0.597175010 0.765532810 C2 C 0.593164450 0.592278450 0.726804880 C3 C 0.611648280 0.587271120 0.860445100 C4 C 0.635825910 0.583304030 0.796607360 C5 C 0.677964690 0.575539800 0.765010610 C6 C 0.557013840 0.651180550 0.670843030 C7 C 0.545095730 0.695718500 0.757421460 C8 C 0.538862580 0.741303290 0.646504390 C9 C 0.524875030 0.824981770 0.528021860 C10 C 0.553212150 0.549319520 0.658661160 C11 C 0.538105950 0.508195660 0.735008680 C12 C 0.528685880 0.468095750 0.613863120 C13 C 0.508817840 0.393633740 0.476504280 C14 C 0.575610560 0.599018780 0.414156450 C15 C 0.598670840 0.593281610 0.535620550 C16 C 0.622849070 0.589311710 0.471550840 C17 C 0.641345110 0.584309500 0.604978590 C18 C 0.562520280 0.652183810 0.479657530 C19 C 0.556296680 0.697759080 0.368523200 C20 C 0.544381810 0.742308930 0.454875230 C21 C 0.558718600 0.550322670 0.467475520 C22 C 0.549306830 0.510236360 0.346112580 C23 C 0.534205040 0.469101200 0.422234740 H1 H 0.561214070 0.596396150 0.914035260 H2 H 0.607394060 0.586491470 1.008095450 H3 H 0.540843170 0.694940930 0.905074700 H4 H 0.533855300 0.507420710 0.882665360 H5 H 0.660884140 0.575986630 1.028109790 H6 H 0.520727920 0.804348700 0.811142310 H7 H 0.506033720 0.409447210 0.763987500 H8 H 0.579888450 0.599798330 0.265656740 H9 H 0.627100260 0.590081450 0.323894890 H10 H 0.560549520 0.698530900 0.220870070 H11 H 0.553561470 0.511010980 0.198462450 H12 H 0.676892130 0.578902980 0.472308090 H13 H 0.536735360 0.807264900 0.255339390 H14 H 0.522041280 0.412364290 0.208184700 O1 O 0.699711170 0.570974340 0.800473520 O2 O 0.515622630 0.870909690 0.515496320 O3 O 0.496325670 0.352230100 0.453566770 N1 N 0.658221900 0.577988890 0.889514030 N2 N 0.527124930 0.791599090 0.686570870 N3 N 0.513373990 0.422226230 0.642453800 N4 N 0.666843320 0.579559490 0.590174470 N5 N 0.535746470 0.793169910 0.387231410 N6 N 0.521995540 0.423796860 0.343114030 #END data_T2_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 25.1312 _cell_length_b 17.6753 _cell_length_c 11.1219 _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 0.408685750 1.163062260 0.294865370 C2 C 0.405305380 1.248574560 0.314597190 C3 C 0.443169710 1.293103860 0.372423410 C4 C 0.432677110 1.370184190 0.381235740 C5 C 0.434420240 1.498235190 0.418924530 C6 C 0.358427950 1.129515080 0.351090530 C7 C 0.356864900 1.073914650 0.439624740 C8 C 0.306936220 1.050838900 0.479138820 C9 C 0.235901910 0.994044040 0.573473370 C10 C 0.403488350 1.150683380 0.159234080 C11 C 0.439824200 1.112909970 0.086440420 C12 C 0.427806130 1.107671430 -0.035412000 C13 C 0.426740520 1.083800930 -0.238894660 C14 C 0.322645250 1.220951470 0.207625450 C15 C 0.358490640 1.280072010 0.267129740 C16 C 0.347942320 1.357174050 0.275868400 C17 C 0.385753560 1.401754910 0.333657880 C18 C 0.311612880 1.161012760 0.303622930 C19 C 0.261636550 1.137985670 0.343068770 C20 C 0.260012490 1.082409660 0.431561200 C21 C 0.356673290 1.182181120 0.111766300 C22 C 0.344596330 1.176980530 -0.010114820 C23 C 0.380882680 1.139242040 -0.082989830 H1 H 0.445049060 1.138599000 0.331737590 H2 H 0.479326520 1.268775160 0.409070960 H3 H 0.393021650 1.049589980 0.476279320 H4 H 0.475980830 1.088589790 0.123103480 H5 H 0.496659680 1.426575050 0.473751130 H6 H 0.314915700 0.964981340 0.615231790 H7 H 0.489632800 1.047171670 -0.128483610 H8 H 0.286282510 1.245419110 0.170757660 H9 H 0.311788430 1.381497350 0.239197010 H10 H 0.225482590 1.162312900 0.306404310 H11 H 0.308442020 1.201311960 -0.046770710 H12 H 0.360562180 1.518143170 0.335756150 H13 H 0.178817900 1.056547960 0.477235350 H14 H 0.353534620 1.138738400 -0.266478240 O1 O 0.448339240 1.560232020 0.452874230 O2 O 0.209630500 0.953952930 0.638688900 O3 O 0.439112770 1.061913400 -0.338131010 N1 N 0.461194420 1.429583700 0.431982970 N2 N 0.291193690 0.997823220 0.564334490 N3 N 0.454612570 1.074681850 -0.131315800 N4 N 0.387896060 1.478899670 0.357662470 N5 N 0.217895280 1.047139520 0.490014600 N6 N 0.381314150 1.123998200 -0.205636100 #END data_T2_00091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.069 _cell_length_b 10.9292 _cell_length_c 25.9117 _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 0.078555330 0.844078870 0.614143460 C2 C 0.023233650 0.885219880 0.645189750 C3 C 0.013706870 1.001643640 0.665381180 C4 C -0.039791950 1.020868120 0.692595680 C5 C -0.119328400 1.098784380 0.739768100 C6 C 0.104809970 0.733832320 0.642827560 C7 C 0.163892670 0.722935410 0.661039670 C8 C 0.179018390 0.614805930 0.686268470 C9 C 0.226130900 0.457687030 0.729768400 C10 C 0.054125380 0.794903920 0.562938670 C11 C 0.070571530 0.835392840 0.513978220 C12 C 0.043046890 0.778670030 0.472019090 C13 C 0.011441530 0.716431420 0.391517990 C14 C 0.000329140 0.671112590 0.626620800 C15 C -0.019329260 0.791108640 0.651978590 C16 C -0.072871830 0.810209020 0.679190700 C17 C -0.082453840 0.926538130 0.699400280 C18 C 0.062246810 0.639720460 0.649616530 C19 C 0.077312980 0.531498950 0.674849370 C20 C 0.136356490 0.520475660 0.693073260 C21 C 0.011562120 0.700792080 0.569727590 C22 C -0.016007590 0.643957310 0.527787920 C23 C 0.000385110 0.684340210 0.478823670 H1 H 0.111614850 0.917181340 0.608871540 H2 H 0.046578080 1.074325180 0.660132450 H3 H 0.196762730 0.795620570 0.655794600 H4 H 0.103440440 0.908081990 0.508737500 H5 H -0.044044330 1.206752270 0.719810990 H6 H 0.272226150 0.619821220 0.710651410 H7 H 0.075668280 0.856721780 0.400989200 H8 H -0.032732250 0.598014600 0.631895290 H9 H -0.105744310 0.737525300 0.684428270 H10 H 0.044439410 0.458818740 0.680090550 H11 H -0.048882130 0.571280510 0.533033470 H12 H -0.167781280 0.933156840 0.739547300 H13 H 0.148489840 0.346224060 0.730386900 H14 H -0.048067760 0.583124310 0.420725500 O1 O -0.151471510 1.167858380 0.763939290 O2 O 0.263930660 0.396957430 0.751903160 O3 O 0.005759570 0.708121620 0.345184110 N1 N -0.063200850 1.123446180 0.717296690 N2 N 0.232631660 0.574446120 0.708735580 N3 N 0.048789460 0.796012200 0.419083260 N4 N -0.129842150 0.976095150 0.727926020 N5 N 0.165990270 0.427095260 0.719365240 N6 N -0.017852060 0.648661290 0.429712790 #END data_T2_00092 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 21.1773 _cell_length_b 21.1773 _cell_length_c 7.1975 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282716180 0.119377560 0.335506560 C2 C 0.249356170 0.061644290 0.253783440 C3 C 0.221286030 0.013105550 0.354647150 C4 C 0.193213460 -0.035449000 0.254010970 C5 C 0.141412980 -0.125065620 0.156250350 C6 C 0.349395560 0.119363620 0.253783770 C7 C 0.405466510 0.119360990 0.354648150 C8 C 0.461551620 0.119360590 0.254009340 C9 C 0.565062190 0.119360530 0.156248470 C10 C 0.249390520 0.177131020 0.253783850 C11 C 0.221350620 0.225687570 0.354647220 C12 C 0.193300150 0.274254410 0.254009170 C13 C 0.141527810 0.363887390 0.156249010 C14 C 0.282716060 0.119377360 -0.023008340 C15 C 0.249356130 0.061644310 0.058715120 C16 C 0.221285880 0.013105440 -0.042147790 C17 C 0.193213380 -0.035448990 0.058489160 C18 C 0.349395580 0.119363550 0.058714190 C19 C 0.405466290 0.119360750 -0.042150950 C20 C 0.461551700 0.119360490 0.058487110 C21 C 0.249390440 0.177130970 0.058714150 C22 C 0.221350540 0.225687310 -0.042149670 C23 C 0.193300050 0.274254470 0.058487770 H1 H 0.282715670 0.119375450 0.487024520 H2 H 0.221282820 0.013111710 0.505300080 H3 H 0.405463590 0.119362140 0.505301100 H4 H 0.221348260 0.225682910 0.505300300 H5 H 0.153352180 -0.104409500 0.439796850 H6 H 0.541203810 0.119369890 0.439795290 H7 H 0.153448920 0.343220790 0.439795370 H8 H 0.282715480 0.119375230 -0.174526300 H9 H 0.221282300 0.013111260 -0.192800730 H10 H 0.405463030 0.119361700 -0.192803900 H11 H 0.221348170 0.225682600 -0.192802750 H12 H 0.153351960 -0.104409650 -0.127296380 H13 H 0.541204060 0.119371170 -0.127298210 H14 H 0.153449920 0.343221340 -0.127298270 O1 O 0.112806930 -0.174554800 0.156250320 O2 O 0.622224100 0.119372360 0.156248020 O3 O 0.112927790 0.413379980 0.156248640 N1 N 0.161707430 -0.089943730 0.308960470 N2 N 0.524498510 0.119367120 0.308958770 N3 N 0.161817520 0.328762780 0.308959110 N4 N 0.161707290 -0.089943670 0.003539690 N5 N 0.524498440 0.119366760 0.003537850 N6 N 0.161817290 0.328762530 0.003537910 #END data_T2_00093 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 28.0266 _cell_length_b 10.1911 _cell_length_c 9.6145 _cell_angle_alpha 90.0 _cell_angle_beta 55.1717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170340450 0.719475470 0.673731050 C2 C 0.142312110 0.626013280 0.615510190 C3 C 0.147450100 0.633272250 0.462928990 C4 C 0.118488390 0.538488740 0.433425990 C5 C 0.079913150 0.408119890 0.325247520 C6 C 0.120633400 0.774574190 0.844549300 C7 C 0.107532110 0.906784240 0.884599360 C8 C 0.060331710 0.936975280 1.047774590 C9 C -0.011895720 1.037247210 1.295185640 C10 C 0.206602130 0.633678780 0.710900120 C11 C 0.265790990 0.647384130 0.638520750 C12 C 0.290898850 0.559036140 0.689227280 C13 C 0.352123150 0.440528580 0.729060170 C14 C 0.109682530 0.537926200 0.892746330 C15 C 0.109308140 0.527232180 0.734676780 C16 C 0.080315560 0.432338210 0.705329430 C17 C 0.085407710 0.439477920 0.552869520 C18 C 0.087629140 0.675792540 0.963716690 C19 C 0.040396840 0.705847990 1.127002110 C20 C 0.027250800 0.837964480 1.167218580 C21 C 0.173597910 0.534896910 0.830067430 C22 C 0.198656010 0.446449210 0.880922410 C23 C 0.257818260 0.460025530 0.808670580 H1 H 0.195975200 0.796202080 0.581166520 H2 H 0.172944510 0.709557450 0.370894830 H3 H 0.133023610 0.983069530 0.792561580 H4 H 0.291278980 0.723669930 0.546479130 H5 H 0.132966170 0.570343420 0.190728910 H6 H 0.048918780 1.146311190 1.078714570 H7 H 0.382175440 0.600000920 0.560399240 H8 H 0.084046030 0.461197710 0.985305350 H9 H 0.054831440 0.356044000 0.797361190 H10 H 0.014909850 0.629553880 1.219030400 H11 H 0.173165380 0.370155930 0.972947700 H12 H 0.037018550 0.283171610 0.537163920 H13 H -0.047028350 0.859139990 1.425151750 H14 H 0.286227460 0.312830700 0.906837260 O1 O 0.067744860 0.363464140 0.232527390 O2 O -0.042641410 1.119959640 1.398843810 O3 O 0.395069230 0.402408570 0.718055160 N1 N 0.114389930 0.517132690 0.297747200 N2 N 0.035767930 1.055884280 1.128349220 N3 N 0.347485900 0.544902250 0.643566700 N4 N 0.062715270 0.362469840 0.484327610 N5 N -0.015907030 0.901221420 1.314929510 N6 N 0.295811040 0.390239020 0.830146940 #END data_T2_00094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2974 _cell_length_b 19.9868 _cell_length_c 18.9332 _cell_angle_alpha 90.0 _cell_angle_beta 118.1413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299612690 0.815936600 0.861235370 C2 C 0.354910700 0.741505140 0.870543550 C3 C 0.244822060 0.690695810 0.884098300 C4 C 0.320753990 0.625870570 0.890828240 C5 C 0.379702020 0.512344840 0.906246620 C6 C 0.491005870 0.852321390 0.924683860 C7 C 0.495390610 0.894708760 0.983783110 C8 C 0.685815960 0.923105340 1.036059760 C9 C 0.956047480 0.981627770 1.135525100 C10 C 0.279233580 0.836948780 0.780151480 C11 C 0.105522580 0.866384360 0.717710570 C12 C 0.117802240 0.881820330 0.648416250 C13 C 0.059246470 0.916418980 0.523509990 C14 C 0.630575270 0.791024760 0.849074720 C15 C 0.534987730 0.727950710 0.863926860 C16 C 0.611122700 0.663124100 0.870639130 C17 C 0.501249590 0.612284580 0.884196130 C18 C 0.671084220 0.838766840 0.918067260 C19 C 0.861695050 0.867136630 0.970323800 C20 C 0.866312310 0.909519330 1.029427890 C21 C 0.459311870 0.823394170 0.773534750 C22 C 0.471825240 0.838812450 0.704251510 C23 C 0.298297400 0.868234410 0.641784110 H1 H 0.159739540 0.826462850 0.866375930 H2 H 0.105737360 0.701167080 0.889200400 H3 H 0.356309680 0.905176080 0.988889390 H4 H -0.033553700 0.876847240 0.722821960 H5 H 0.125159840 0.556648190 0.911545710 H6 H 0.652800570 0.986283210 1.121445270 H7 H -0.168227490 0.926567640 0.561146850 H8 H 0.770449280 0.780494320 0.843936370 H9 H 0.750187780 0.652658470 0.865520940 H10 H 1.000763870 0.856667150 0.965209760 H11 H 0.610899410 0.828338840 0.699142740 H12 H 0.648671040 0.517243150 0.892310040 H13 H 1.176311910 0.946879610 1.102208930 H14 H 0.355285760 0.887163920 0.541911830 O1 O 0.362417090 0.453403480 0.916592170 O2 O 1.055432950 1.017706830 1.192274990 O3 O -0.022940100 0.939265960 0.456358700 N1 N 0.250982680 0.564781610 0.904077480 N2 N 0.744536890 0.966648590 1.100421900 N3 N -0.023413270 0.910810970 0.576339220 N4 N 0.532931260 0.543559240 0.893717540 N5 N 1.026486010 0.945425900 1.090062370 N6 N 0.258535760 0.889588250 0.565979420 #END data_T2_00095 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 16.3926 _cell_length_b 16.3926 _cell_length_c 16.3926 _cell_angle_alpha 110.7576 _cell_angle_beta 110.7576 _cell_angle_gamma 110.7576 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354759510 0.996260960 0.869276780 C2 C 0.244968380 0.923043260 0.839023570 C3 C 0.219401680 0.900839840 0.904255290 C4 C 0.114492980 0.831872260 0.861762860 C5 C -0.044489780 0.724981180 0.830365150 C6 C 0.372258550 0.931311000 0.791959240 C7 C 0.453743650 0.916047510 0.817605720 C8 C 0.455914260 0.854031810 0.735518950 C9 C 0.494555830 0.759986080 0.631053960 C10 C 0.350535540 1.077566260 0.845780750 C11 C 0.413724990 1.185276690 0.916692480 C12 C 0.397589640 1.246263170 0.879884880 C13 C 0.402441290 1.379228130 0.858987720 C14 C 0.213620390 0.913091180 0.677610100 C15 C 0.168174560 0.877790640 0.734737530 C16 C 0.063192650 0.808789840 0.692123630 C17 C 0.037520610 0.786514460 0.757234390 C18 C 0.295464220 0.886057940 0.687672490 C19 C 0.297532820 0.823996430 0.605471860 C20 C 0.378941740 0.808673650 0.630990190 C21 C 0.273741110 1.032313280 0.741493970 C22 C 0.257515140 1.093226010 0.704559720 C23 C 0.320617460 1.200905550 0.775356640 H1 H 0.414406270 1.031408200 0.950280380 H2 H 0.278713410 0.935799300 0.984798290 H3 H 0.513051030 0.951000090 0.898148280 H4 H 0.473027560 1.220221160 0.997234480 H5 H 0.094909200 0.810170120 0.977143470 H6 H 0.588412730 0.842226310 0.794674200 H7 H 0.504062580 1.409130650 1.003351170 H8 H 0.153968960 0.877939060 0.596606810 H9 H 0.003886820 0.773851070 0.611584750 H10 H 0.238222750 0.789050930 0.524932530 H11 H 0.198200500 1.058272300 0.624019550 H12 H -0.128342310 0.678613710 0.673968170 H13 H 0.365162750 0.710671430 0.491498580 H14 H 0.280812450 1.277574230 0.700175060 O1 O -0.111032050 0.678476610 0.841888320 O2 O 0.537158930 0.720590780 0.602227450 O3 O 0.426361160 1.465178650 0.876313760 N1 N 0.062847690 0.793415950 0.903831600 N2 N 0.524455500 0.823388360 0.733151670 N3 N 0.445578120 1.353660940 0.928336000 N4 N -0.057389310 0.722563490 0.740549760 N5 N 0.404218110 0.752535270 0.569869680 N6 N 0.325340600 1.282808020 0.765053950 #END data_T2_00096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 7.1238 _cell_length_b 13.7365 _cell_length_c 12.5954 _cell_angle_alpha 90.0 _cell_angle_beta 70.1495 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286815210 0.199781560 0.383201020 C2 C 0.159700210 0.107724770 0.397762740 C3 C 0.224789420 0.012832930 0.402607990 C4 C 0.085507450 -0.061309720 0.416279840 C5 C -0.082316780 -0.207215710 0.437635720 C6 C 0.272374630 0.251663250 0.278786660 C7 C 0.432230600 0.277820840 0.183555690 C8 C 0.387732160 0.324763400 0.097138140 C9 C 0.394835370 0.402331890 -0.066210750 C10 C 0.179709580 0.265235170 0.483817690 C11 C 0.261622350 0.302770900 0.561011270 C12 C 0.139158520 0.361086290 0.647064260 C13 C 0.002365290 0.459639430 0.802028760 C14 C -0.076799230 0.236740020 0.398919700 C15 C -0.038142730 0.127834090 0.406315340 C16 C -0.177649580 0.053737700 0.420005100 C17 C -0.112795480 -0.041153690 0.424852400 C18 C 0.074530470 0.271772640 0.287339140 C19 C 0.029787300 0.318725850 0.200953030 C20 C 0.189428950 0.344919430 0.105710350 C21 C -0.018134810 0.285344540 0.492370380 C22 C -0.140818560 0.343675760 0.578408270 C23 C -0.059143990 0.381242340 0.655636850 H1 H 0.440487420 0.184158590 0.376557180 H2 H 0.377582950 -0.002691390 0.396012570 H3 H 0.585023570 0.262289920 0.176956100 H4 H 0.414415030 0.287232420 0.554406450 H5 H 0.221091000 -0.200493040 0.421270360 H6 H 0.657926010 0.357558160 -0.039996940 H7 H 0.298607500 0.409998940 0.754881170 H8 H -0.230473300 0.252356510 0.405562190 H9 H -0.330448000 0.069273930 0.426620410 H10 H -0.123011660 0.334255620 0.207564190 H11 H -0.293617730 0.359198400 0.585013810 H12 H -0.354068600 -0.142032530 0.446134090 H13 H 0.082766860 0.416020950 -0.015132890 H14 H -0.276551150 0.468461260 0.779743460 O1 O -0.120240440 -0.293355180 0.447062420 O2 O 0.453514200 0.439618540 -0.158775420 O3 O -0.018433440 0.508484340 0.885249690 N1 N 0.099472300 -0.161830740 0.424261560 N2 N 0.508079890 0.360150010 -0.007208470 N3 N 0.172000190 0.409226900 0.736284230 N4 N -0.210292820 -0.130345340 0.437652610 N5 N 0.198314640 0.391634900 0.006182160 N6 N -0.137765500 0.440711860 0.749675220 #END data_T2_00097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.602 _cell_length_b 7.1098 _cell_length_c 34.2073 _cell_angle_alpha 90.0 _cell_angle_beta 44.6324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.528658220 0.976958120 0.382425110 C2 C 0.372030940 1.016619210 0.430892840 C3 C 0.269877670 0.886210620 0.470109950 C4 C 0.132578870 0.950383140 0.511176790 C5 C -0.105490530 0.983855010 0.586158860 C6 C 0.568489370 1.036716940 0.329661370 C7 C 0.631552460 0.923202910 0.283738550 C8 C 0.659518970 1.004283710 0.239645640 C9 C 0.726465680 1.068964230 0.157463300 C10 C 0.602740340 1.114311180 0.388965140 C11 C 0.694556600 1.066037230 0.392930530 C12 C 0.751272630 1.212370320 0.398742710 C13 C 0.871272150 1.397479520 0.408668060 C14 C 0.466185420 1.323185360 0.385702660 C15 C 0.338039710 1.205001900 0.432676090 C16 C 0.200734590 1.269406000 0.473737460 C17 C 0.098508560 1.139203800 0.512964230 C18 C 0.534497790 1.225100760 0.331444620 C19 C 0.562408380 1.306402230 0.287366200 C20 C 0.625448490 1.193104620 0.241432990 C21 C 0.568748720 1.302695180 0.390748460 C22 C 0.625412990 1.449234360 0.396558020 C23 C 0.717202470 1.401190610 0.400530140 H1 H 0.555056060 0.830631570 0.381041170 H2 H 0.296139060 0.740727210 0.468733100 H3 H 0.657804130 0.777715180 0.282363280 H4 H 0.720797160 0.920544300 0.391556890 H5 H -0.005134970 0.724072660 0.566490280 H6 H 0.756536070 0.801995890 0.174016220 H7 H 0.889072040 1.102743320 0.404006410 H8 H 0.439778230 1.469508660 0.387089030 H9 H 0.174491600 1.414901510 0.475115410 H10 H 0.536155890 1.451893510 0.288745660 H11 H 0.599149890 1.594720740 0.397938860 H12 H -0.103953150 1.271729610 0.571674620 H13 H 0.657721080 1.349654190 0.179199690 H14 H 0.790256190 1.650400920 0.409189540 O1 O -0.227552890 0.950203040 0.627072980 O2 O 0.772866800 1.052556950 0.111581710 O3 O 0.946927880 1.447565160 0.413665440 N1 N 0.007740280 0.860263170 0.555732160 N2 N 0.720178250 0.933143860 0.188620700 N3 N 0.844183720 1.214460260 0.403731500 N4 N -0.045480210 1.155216230 0.558524270 N5 N 0.666956960 1.228096690 0.191412920 N6 N 0.790962480 1.509413490 0.406523810 #END data_T2_00098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.7092 _cell_length_b 11.9262 _cell_length_c 50.3296 _cell_angle_alpha 26.3005 _cell_angle_beta 81.4869 _cell_angle_gamma 105.737 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405714910 0.561019910 0.199960470 C2 C 0.516631070 0.771537130 0.122717370 C3 C 0.813019440 1.374487330 -0.023673880 C4 C 0.868115730 1.471388060 -0.073315090 C5 C 1.075161750 1.871247610 -0.207193160 C6 C 0.193611380 0.358796370 0.251483560 C7 C 0.218342390 0.614675290 0.213374760 C8 C 0.001701540 0.364366610 0.272055150 C9 C -0.292760450 0.123391390 0.338100910 C10 C 0.213256590 -0.063177900 0.343446140 C11 C 0.254580140 -0.162014740 0.382632840 C12 C 0.054555190 -0.767093990 0.518618710 C13 C -0.209230420 -1.662816550 0.727334310 C14 C -0.023680060 -0.339560900 0.372155330 C15 C 0.282996470 0.281529280 0.216409020 C16 C 0.337776050 0.377747240 0.166907090 C17 C 0.633938070 0.980241100 0.020594330 C18 C -0.040024620 -0.131214010 0.345175660 C19 C -0.256905570 -0.382074470 0.403957490 C20 C -0.232476620 -0.126780560 0.365964590 C21 C -0.020379490 -0.553188860 0.437138340 C22 C -0.220665360 -1.158758750 0.573214500 C23 C -0.179622060 -1.258240230 0.612528020 H1 H 0.587195380 0.941645150 0.127182050 H2 H 0.993446830 1.752879920 -0.096021560 H3 H 0.398782390 0.993103960 0.141017590 H4 H 0.435034580 0.216456210 0.310264620 H5 H 1.340057020 2.434742230 -0.301700180 H6 H 0.087704060 0.834527940 0.197530470 H7 H 0.164226330 -0.800649670 0.553846440 H8 H -0.205147530 -0.720155620 0.444925460 H9 H 0.157328830 -0.000732190 0.239276400 H10 H -0.437340500 -0.760518570 0.476317530 H11 H -0.401087110 -1.537162350 0.645563970 H12 H 0.660846430 1.010216490 -0.029324750 H13 H -0.591511410 -0.590008810 0.469908830 H14 H -0.514988680 -2.225181460 0.826223620 O1 O 1.254159510 2.227675930 -0.307054760 O2 O -0.390743370 0.125843730 0.348666510 O3 O -0.290210650 -2.021811510 0.816651720 N1 N 1.131042940 2.001899030 -0.209670740 N2 N -0.040366630 0.505147240 0.257285060 N3 N 0.031155360 -1.024436070 0.590598080 N4 N 0.765238520 1.234687730 -0.062976580 N5 N -0.406170250 -0.262061390 0.403978510 N6 N -0.334648600 -1.791646230 0.737291840 #END data_T2_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 20.6062 _cell_length_b 10.2313 _cell_length_c 23.4832 _cell_angle_alpha 90.0 _cell_angle_beta 84.5428 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392949350 0.782210130 0.699261810 C2 C 0.415741310 0.923673940 0.690427140 C3 C 0.478457260 0.963739230 0.670819080 C4 C 0.489433020 1.097566940 0.665663300 C5 C 0.532286120 1.303632190 0.649848490 C6 C 0.364632740 0.772085150 0.761724400 C7 C 0.384369670 0.684666380 0.802085460 C8 C 0.352351200 0.690974810 0.856908840 C9 C 0.315852990 0.661688820 0.951781280 C10 C 0.335503460 0.764921190 0.663209360 C11 C 0.330759220 0.671514680 0.620719210 C12 C 0.274257180 0.671841340 0.592668350 C13 C 0.192573980 0.631521020 0.534586830 C14 C 0.300871740 0.948993770 0.724972740 C15 C 0.365641700 1.014420890 0.704416480 C16 C 0.376548090 1.148330880 0.699275220 C17 C 0.439216950 1.188524910 0.679685130 C18 C 0.314532860 0.862832750 0.775713900 C19 C 0.282459520 0.869260180 0.830541880 C20 C 0.302135080 0.781933000 0.870930860 C21 C 0.285403530 0.855668890 0.677198770 C22 C 0.228849640 0.856107370 0.649175580 C23 C 0.224041190 0.762799040 0.606690120 H1 H 0.431865400 0.711726340 0.688395720 H2 H 0.517145700 0.893648450 0.660010800 H3 H 0.423061540 0.614582260 0.791278590 H4 H 0.369455090 0.601438060 0.609914170 H5 H 0.589445100 1.134710790 0.634774640 H6 H 0.391295480 0.547001030 0.911193050 H7 H 0.278443790 0.519407700 0.529246960 H8 H 0.261958770 1.019484190 0.735838880 H9 H 0.337852080 1.218410100 0.710074930 H10 H 0.243766870 0.939345880 0.841342990 H11 H 0.190160780 0.926200280 0.659978790 H12 H 0.443798070 1.398526310 0.675443720 H13 H 0.245647330 0.810814380 0.951862210 H14 H 0.132796030 0.783221570 0.569916940 O1 O 0.569816410 1.392313280 0.637243240 O2 O 0.309554600 0.620385090 1.000298480 O3 O 0.161336130 0.584154990 0.498633850 N1 N 0.544872780 1.169659600 0.647836750 N2 N 0.359532760 0.619936890 0.906396950 N3 N 0.253964770 0.594100360 0.549144420 N4 N 0.466431210 1.311743210 0.669739950 N5 N 0.281091440 0.762021090 0.928300300 N6 N 0.175523320 0.736184640 0.571047640 #END data_T2_00100 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 18.9839 _cell_length_b 18.9839 _cell_length_c 18.9839 _cell_angle_alpha 115.4435 _cell_angle_beta 115.4435 _cell_angle_gamma 115.4435 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.838246650 0.072448050 0.266369390 C2 C 0.811169440 0.093539240 0.333300730 C3 C 0.793989950 0.044747760 0.369939610 C4 C 0.770195710 0.075027100 0.429961980 C5 C 0.729142150 0.096368030 0.530512430 C6 C 0.741554260 0.025020750 0.152797450 C7 C 0.665809930 -0.081409620 0.037617880 C8 C 0.583449760 -0.108771710 -0.054207080 C9 C 0.434327800 -0.193798920 -0.233887180 C10 C 0.954004310 0.195017570 0.341469160 C11 C 1.056911040 0.231542480 0.384973170 C12 C 1.153246800 0.347171500 0.451877770 C13 C 1.333926030 0.526049380 0.565153100 C14 C 0.826506180 0.213152930 0.307968310 C15 C 0.804781550 0.170096970 0.355934710 C16 C 0.780996040 0.200476340 0.415980270 C17 C 0.763793030 0.151762880 0.452648660 C18 C 0.735166150 0.101578820 0.175431460 C19 C 0.652815860 0.074320590 0.083659150 C20 C 0.577046690 -0.032036070 -0.031520650 C21 C 0.947616370 0.271575860 0.364103370 C22 C 1.043916810 0.387271620 0.431013900 C23 C 1.146844210 0.423907150 0.474564420 H1 H 0.843206580 0.012981180 0.248789460 H2 H 0.798935550 -0.014369180 0.352465600 H3 H 0.670748970 -0.140531270 0.020143010 H4 H 1.061842110 0.172415000 0.367496820 H5 H 0.747152980 -0.010989130 0.477051560 H6 H 0.477258310 -0.276631590 -0.222757240 H7 H 1.300836770 0.382388790 0.508780140 H8 H 0.821542580 0.272617400 0.325549990 H9 H 0.776074790 0.259611870 0.433467610 H10 H 0.647888140 0.133451470 0.101145580 H11 H 1.038980850 0.446396540 0.448498330 H12 H 0.728582320 0.211575810 0.542852160 H13 H 0.458688760 -0.054065850 -0.156957370 H14 H 1.282265250 0.604953030 0.574578580 O1 O 0.708239210 0.086965490 0.579775840 O2 O 0.353760390 -0.261931060 -0.339375610 O3 O 1.435477480 0.603650430 0.621460810 N1 N 0.748987340 0.043115640 0.477844520 N2 N 0.496520070 -0.205370740 -0.176747630 N3 N 1.266867020 0.411051930 0.507486770 N4 N 0.738985910 0.162983120 0.513282970 N5 N 0.486518000 -0.085503670 -0.141309330 N6 N 1.256865330 0.530919420 0.542925410 #END data_T2_00101 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 27.82 _cell_length_b 15.6778 _cell_length_c 9.8427 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078818980 0.495220410 0.807724090 C2 C 0.111201370 0.456807210 0.917414310 C3 C 0.105092170 0.465427900 1.057082810 C4 C 0.138593130 0.425400430 1.140427410 C5 C 0.183136100 0.372778890 1.318848720 C6 C 0.111562780 0.549167710 0.717146230 C7 C 0.105761960 0.635474360 0.688391280 C8 C 0.139568360 0.673144640 0.603263830 C9 C 0.184669420 0.763910210 0.470756330 C10 C 0.061875450 0.420483440 0.720041270 C11 C 0.014296070 0.398566350 0.693767110 C12 C 0.006313920 0.327983480 0.611132290 C13 C -0.025709270 0.218955140 0.483231880 C14 C 0.149283710 0.408659890 0.707458860 C15 C 0.149541250 0.409709530 0.862859650 C16 C 0.183080660 0.369624930 0.946111710 C17 C 0.177022150 0.378193210 1.085745980 C18 C 0.149902950 0.502069830 0.662591290 C19 C 0.183751280 0.539670330 0.577419280 C20 C 0.177997550 0.625937540 0.548582310 C21 C 0.100215620 0.373385400 0.665486360 C22 C 0.092285000 0.302763030 0.582795610 C23 C 0.044742830 0.280776340 0.556450920 H1 H 0.049039490 0.531803260 0.850103160 H2 H 0.075478510 0.501796320 1.099208600 H3 H 0.076150500 0.671844660 0.730525320 H4 H -0.015312820 0.434939140 0.735910520 H5 H 0.121567940 0.447926760 1.350721620 H6 H 0.122968780 0.806006100 0.574279900 H7 H -0.069629380 0.307093740 0.585733430 H8 H 0.179064720 0.372077160 0.665088130 H9 H 0.212687510 0.333245250 0.903972330 H10 H 0.213360310 0.503292530 0.535287940 H11 H 0.121896680 0.266387940 0.540673000 H12 H 0.233027880 0.311006610 1.192123390 H13 H 0.234428270 0.669085950 0.415678670 H14 H 0.041830630 0.170174610 0.427132650 O1 O 0.197123270 0.356754000 1.432477260 O2 O 0.198959830 0.827064710 0.412659440 O3 O -0.054004240 0.171771720 0.427718840 N1 N 0.143193270 0.421014490 1.280923310 N2 N 0.144507610 0.755959850 0.554666240 N3 N -0.035644890 0.289303110 0.565345170 N4 N 0.203222450 0.347273000 1.195506460 N5 N 0.204537010 0.682218540 0.469250000 N6 N 0.024384480 0.215561520 0.479928820 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.3833 _cell_length_b 12.6449 _cell_length_c 20.7358 _cell_angle_alpha 90.0 _cell_angle_beta 71.8198 _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 0.305650740 0.853207290 0.311242660 C2 C 0.232835380 0.883861310 0.332917330 C3 C 0.204449730 0.969637830 0.373601320 C4 C 0.137027510 0.984154550 0.387593260 C5 C 0.029629360 1.042049690 0.425084750 C6 C 0.308088920 0.739010400 0.334684700 C7 C 0.342988920 0.702958960 0.376864250 C8 C 0.338871210 0.595620070 0.392344270 C9 C 0.348310080 0.428631900 0.432573170 C10 C 0.328551600 0.850043910 0.233625590 C11 C 0.380639480 0.907386500 0.190830820 C12 C 0.393709880 0.893471560 0.121317140 C13 C 0.434868180 0.898910070 0.004682680 C14 C 0.236219940 0.726406110 0.263729450 C15 C 0.195058120 0.814868600 0.307065240 C16 C 0.127605610 0.829297590 0.321014830 C17 C 0.099162410 0.915001500 0.361681050 C18 C 0.270311370 0.670017190 0.308832560 C19 C 0.266143890 0.562617380 0.324277270 C20 C 0.301005980 0.526466710 0.366432190 C21 C 0.290774020 0.781050770 0.207773340 C22 C 0.303794900 0.767045510 0.138244230 C23 C 0.355844900 0.824318660 0.095404950 H1 H 0.334992090 0.906798200 0.331324610 H2 H 0.233629640 1.022923830 0.393560150 H3 H 0.372164790 0.756246070 0.396827510 H4 H 0.409810710 0.960674620 0.210799380 H5 H 0.104932140 1.121022360 0.451034520 H6 H 0.396690600 0.559435310 0.457884360 H7 H 0.475920800 0.989990480 0.066157410 H8 H 0.206874780 0.672817850 0.243650570 H9 H 0.098433750 0.776016740 0.301042240 H10 H 0.236968070 0.509337560 0.304309020 H11 H 0.274614600 0.713766180 0.118281270 H12 H -0.004892270 0.920450240 0.375878700 H13 H 0.286867440 0.358862090 0.382727510 H14 H 0.366097210 0.789416450 -0.008998450 O1 O -0.019224260 1.093115690 0.452943410 O2 O 0.363987450 0.355506280 0.461933390 O3 O 0.468044810 0.921021420 -0.052572110 N1 N 0.093872400 1.059828920 0.425548620 N2 N 0.366771490 0.534530760 0.431963840 N3 N 0.440894880 0.937238630 0.065550540 N4 N 0.034724100 0.951806290 0.385071640 N5 N 0.307622830 0.426508120 0.391487230 N6 N 0.381746220 0.829216060 0.025073730 #END data_T2_00103 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 21.3976 _cell_length_b 11.9307 _cell_length_c 12.8462 _cell_angle_alpha 90.0 _cell_angle_beta 64.2673 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696082770 0.779027810 0.480593890 C2 C 0.684349810 0.719918760 0.384888600 C3 C 0.622854760 0.669869350 0.396760520 C4 C 0.622690330 0.620242590 0.298881840 C5 C 0.595611880 0.528441460 0.166155310 C6 C 0.757837380 0.720156700 0.486960900 C7 C 0.758147810 0.670291310 0.584679320 C8 C 0.819804730 0.620861700 0.572666020 C9 C 0.906818180 0.529441320 0.598409520 C10 C 0.720689380 0.897564460 0.436405370 C11 C 0.689747750 0.996869160 0.491590610 C12 C 0.720140900 1.096643930 0.437029820 C13 C 0.749452070 1.280593090 0.384244360 C14 C 0.805215240 0.779819100 0.285337840 C15 C 0.743728950 0.720349470 0.278649670 C16 C 0.743639740 0.670745270 0.180656260 C17 C 0.682207490 0.620674330 0.192395880 C18 C 0.817216890 0.720587220 0.380721310 C19 C 0.878933990 0.671167150 0.368572680 C20 C 0.879322060 0.621293120 0.466179920 C21 C 0.780068910 0.897995120 0.330165630 C22 C 0.810533330 0.997744830 0.275485280 C23 C 0.779657940 1.097075750 0.330544100 H1 H 0.649959480 0.778690540 0.563112900 H2 H 0.576995900 0.669549050 0.478810030 H3 H 0.712287530 0.669963100 0.666726830 H4 H 0.643885910 0.996531520 0.573636020 H5 H 0.522400110 0.549025340 0.338901720 H6 H 0.807312150 0.549951160 0.734634370 H7 H 0.663234310 1.237618040 0.538552940 H8 H 0.851336580 0.780150840 0.202816120 H9 H 0.789498630 0.671089990 0.098606910 H10 H 0.924791510 0.671504070 0.286521390 H11 H 0.856389600 0.998072280 0.193432060 H12 H 0.695024160 0.550277250 0.030048850 H13 H 0.979936990 0.551204850 0.425782320 H14 H 0.835859370 1.238869940 0.229701080 O1 O 0.564224600 0.477626920 0.122261710 O2 O 0.938440050 0.478855070 0.642033440 O3 O 0.749198110 1.382056450 0.384486680 N1 N 0.571397990 0.564172970 0.280470400 N2 N 0.837897950 0.565024650 0.650628990 N3 N 0.703142970 1.208254670 0.467236080 N4 N 0.664368580 0.564847440 0.114130790 N5 N 0.930868470 0.565698420 0.484289170 N6 N 0.796113540 1.208928750 0.300896030 #END data_T2_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 23.9872 _cell_length_b 17.3931 _cell_length_c 12.4484 _cell_angle_alpha 90.0 _cell_angle_beta 150.346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292093080 0.310633850 0.362033000 C2 C 0.311023210 0.374012580 0.310472170 C3 C 0.366698520 0.365697540 0.305992570 C4 C 0.375116370 0.430590410 0.255251020 C5 C 0.411308540 0.518401170 0.181842840 C6 C 0.342960060 0.340276220 0.552249950 C7 C 0.425510150 0.303592170 0.751137820 C8 C 0.460796510 0.340106690 0.903792440 C9 C 0.546561110 0.375537770 1.205734700 C10 C 0.164761080 0.306671290 0.167046810 C11 C 0.097468020 0.241739430 0.041986740 C12 C -0.017124520 0.250000800 -0.129393700 C13 C -0.207975680 0.233289690 -0.425494610 C14 C 0.207980100 0.440871350 0.279700660 C15 C 0.265257120 0.444874870 0.265675000 C16 C 0.273604330 0.509840960 0.214869110 C17 C 0.329243840 0.501617450 0.210349550 C18 C 0.297193850 0.411139000 0.507452770 C19 C 0.332415040 0.447737160 0.660013300 C20 C 0.414924220 0.411133940 0.858891540 C21 C 0.118994690 0.377534110 0.122249270 C22 C 0.004373610 0.385883640 -0.049136780 C23 C -0.062997030 0.321027660 -0.174295160 H1 H 0.327643640 0.255593280 0.396829790 H2 H 0.402032850 0.310966410 0.340572020 H3 H 0.460851100 0.248863940 0.785724350 H4 H 0.132816940 0.187014530 0.076582280 H5 H 0.464203610 0.403343260 0.258702520 H6 H 0.588019020 0.272547520 1.196069000 H7 H -0.102752100 0.142327400 -0.297333540 H8 H 0.172433730 0.495914400 0.244905670 H9 H 0.238247710 0.564565120 0.180253550 H10 H 0.297064940 0.502464180 0.625404790 H11 H -0.030968450 0.440613990 -0.083735560 H12 H 0.331154790 0.609350790 0.128470230 H13 H 0.454968810 0.478554320 1.065836320 H14 H -0.235800620 0.348334680 -0.427562970 O1 O 0.443960910 0.547281440 0.153701870 O2 O 0.606574080 0.375485490 1.384860130 O3 O -0.300706920 0.204453140 -0.576636610 N1 N 0.423956390 0.442430310 0.236862000 N2 N 0.539783340 0.320091300 1.113673200 N3 N -0.106344690 0.198280070 -0.283184160 N4 N 0.352299760 0.553380220 0.166722230 N5 N 0.468127300 0.431041500 1.043534150 N6 N -0.178001130 0.309230290 -0.353323930 #END data_T2_00105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.4165 _cell_length_b 7.2963 _cell_length_c 24.9126 _cell_angle_alpha 90.0 _cell_angle_beta 55.3234 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355941120 0.426825000 0.931832910 C2 C 0.341323570 0.346210260 0.882000960 C3 C 0.329058380 0.445706500 0.840082730 C4 C 0.316782590 0.346435110 0.798157100 C5 C 0.294111120 0.250000430 0.720788220 C6 C 0.283512720 0.346208920 0.997988410 C7 C 0.222614760 0.445704450 1.053621860 C8 C 0.161704150 0.346429060 1.109269560 C9 C 0.049287870 0.249991590 1.211973230 C10 C 0.443000320 0.346211610 0.915504340 C11 C 0.516218200 0.445708280 0.901755390 C12 C 0.589457350 0.346435840 0.887998490 C13 C 0.724628060 0.250003090 0.862606020 C14 C 0.355942340 0.073171430 0.931831940 C15 C 0.341324310 0.153786990 0.882000500 C16 C 0.329059830 0.054291940 0.840081690 C17 C 0.316783380 0.153564500 0.798156580 C18 C 0.283513310 0.153784420 0.997987990 C19 C 0.222616200 0.054285780 1.053620710 C20 C 0.161704660 0.153558040 1.109269180 C21 C 0.443001060 0.153786970 0.915503820 C22 C 0.516219460 0.054291800 0.901754370 C23 C 0.589458200 0.153565640 0.887997990 H1 H 0.355939300 0.576288440 0.931832110 H2 H 0.329066750 0.594316630 0.840081670 H3 H 0.222618430 0.594314580 1.053619630 H4 H 0.516216140 0.594318560 0.901752030 H5 H 0.299336420 0.529702080 0.738621350 H6 H 0.075206260 0.529694140 1.188304110 H7 H 0.693478320 0.529704250 0.868445430 H8 H 0.355941640 -0.076292000 0.931830410 H9 H 0.329069360 -0.094318200 0.840079510 H10 H 0.222621100 -0.094324360 1.053617430 H11 H 0.516218430 -0.094318460 0.901750320 H12 H 0.299338520 -0.029701580 0.738619860 H13 H 0.075209120 -0.029709790 1.188303500 H14 H 0.693479720 -0.029699800 0.868445350 O1 O 0.281591210 0.250000640 0.678062600 O2 O -0.012781800 0.249989940 1.268693100 O3 O 0.799279030 0.250003730 0.848572370 N1 N 0.303003350 0.400639750 0.751103550 N2 N 0.093346900 0.400632070 1.171727910 N3 N 0.671656350 0.400641780 0.872558460 N4 N 0.303004630 0.099360350 0.751102750 N5 N 0.093347730 0.099352530 1.171727070 N6 N 0.671657470 0.099361990 0.872557490 #END data_T2_00106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.1713 _cell_length_b 7.1082 _cell_length_c 23.7959 _cell_angle_alpha 90.0 _cell_angle_beta 118.7275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167754550 0.743891420 0.377431390 C2 C 0.237533870 0.790973970 0.403062480 C3 C 0.286543120 0.661522530 0.422548850 C4 C 0.347053420 0.732917660 0.444480060 C5 C 0.453716700 0.776994860 0.483903650 C6 C 0.147205960 0.847823500 0.420629870 C7 C 0.120251750 0.766182430 0.454900080 C8 C 0.104776060 0.885404090 0.491611360 C9 C 0.071198690 1.017743800 0.558302470 C10 C 0.132495400 0.837259600 0.311554160 C11 C 0.093193280 0.746723870 0.254105940 C12 C 0.065371590 0.857043950 0.199076700 C13 C 0.009011770 0.972953830 0.096452170 C14 C 0.188190530 1.101256560 0.381761860 C15 C 0.248652990 0.985416780 0.405418610 C16 C 0.309161070 1.057045000 0.427341600 C17 C 0.358198410 0.927812490 0.446841630 C18 C 0.158325210 1.042267530 0.422986120 C19 C 0.142870060 1.161708980 0.459692940 C20 C 0.115921120 1.080299330 0.493973150 C21 C 0.143614680 1.031703750 0.313910330 C22 C 0.115811420 1.142248250 0.258898860 C23 C 0.076516520 1.051938380 0.201438240 H1 H 0.159119950 0.592858310 0.375602590 H2 H 0.277951360 0.511354060 0.420722260 H3 H 0.111664410 0.616012060 0.453077630 H4 H 0.084610980 0.596551220 0.252288430 H5 H 0.414253570 0.506658880 0.471663700 H6 H 0.064051430 0.727067550 0.539770580 H7 H 0.007135020 0.686054260 0.116951510 H8 H 0.196829390 1.252287610 0.383593300 H9 H 0.317744510 1.207215970 0.429154410 H10 H 0.151457830 1.311878100 0.461509810 H11 H 0.124404010 1.292415530 0.260720770 H12 H 0.446578760 1.071933510 0.478513410 H13 H 0.096375170 1.292343180 0.546619450 H14 H 0.039459150 1.251329990 0.123801430 O1 O 0.509542350 0.747522210 0.505022410 O2 O 0.049568120 1.037017680 0.594469980 O3 O -0.025180410 0.983144640 0.039125870 N1 N 0.405395860 0.645688470 0.467066970 N2 N 0.077830090 0.851852220 0.530780580 N3 N 0.024576010 0.813498750 0.135287020 N4 N 0.422805200 0.950129850 0.470755910 N5 N 0.095239790 1.156293600 0.534469900 N6 N 0.041985690 1.117940400 0.138976150 #END data_T2_00107 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 27.8556 _cell_length_b 27.8556 _cell_length_c 14.4386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.268360630 0.326448160 0.530306550 C2 C -0.305879320 0.306787820 0.597731060 C3 C -0.311576700 0.258889020 0.622854560 C4 C -0.347988770 0.248253100 0.685526280 C5 C -0.401789620 0.212350690 0.784788830 C6 C -0.296306850 0.353251960 0.455184360 C7 C -0.293958920 0.344427890 0.360415900 C8 C -0.322319780 0.372879280 0.303171650 C9 C -0.361255310 0.409116240 0.181129820 C10 C -0.240251570 0.364655330 0.583691310 C11 C -0.190772960 0.365408910 0.597009180 C12 C -0.171992530 0.403437320 0.647883460 C13 C -0.123925200 0.457348040 0.725388730 C14 C -0.322994250 0.392762200 0.597104470 C15 C -0.335605460 0.342869420 0.634075830 C16 C -0.372043720 0.332283710 0.696784780 C17 C -0.377784030 0.284418570 0.721955620 C18 C -0.326033260 0.389333760 0.491529290 C19 C -0.354426620 0.417823280 0.434347010 C20 C -0.352115180 0.409044810 0.339600860 C21 C -0.269977940 0.400737160 0.620036410 C22 C -0.251240360 0.438803900 0.670939690 C23 C -0.201787680 0.439602730 0.684312730 H1 H -0.245272100 0.298420890 0.502076980 H2 H -0.288614690 0.231025400 0.594788810 H3 H -0.270999800 0.316561840 0.332350380 H4 H -0.167817250 0.337540020 0.568943570 H5 H -0.349613300 0.172346530 0.713278640 H6 H -0.312500170 0.352489140 0.160626850 H7 H -0.095230040 0.396637070 0.658910020 H8 H -0.346084920 0.420787160 0.625336050 H9 H -0.394997340 0.360152130 0.724858250 H10 H -0.377383100 0.445689320 0.462420650 H11 H -0.274200270 0.466667290 0.699012860 H12 H -0.436031810 0.277241110 0.818938580 H13 H -0.398918010 0.457384560 0.266286050 H14 H -0.181648500 0.501532290 0.764568300 O1 O -0.423273190 0.182538370 0.829546350 O2 O -0.374523140 0.419147630 0.103674310 O3 O -0.089155000 0.477129030 0.758144880 N1 N -0.363270090 0.205260290 0.724581700 N2 N -0.328560310 0.373758580 0.207640000 N3 N -0.125328440 0.415061660 0.673699550 N4 N -0.409812640 0.261753680 0.781487250 N5 N -0.375103130 0.430251810 0.264545520 N6 N -0.171871210 0.471554960 0.730605340 #END data_T2_00108 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 53.117 _cell_length_b 23.7595 _cell_length_c 7.3291 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546623450 0.594471110 0.488146370 C2 C 0.564985340 0.643306180 0.516229530 C3 C 0.571055080 0.684260410 0.387782960 C4 C 0.588257150 0.725367530 0.440021860 C5 C 0.615150090 0.801164950 0.457531370 C6 C 0.561476080 0.540730740 0.528444500 C7 C 0.564597680 0.495414780 0.410260150 C8 C 0.578848380 0.450231540 0.472775390 C9 C 0.600290820 0.366777880 0.509257180 C10 C 0.526944860 0.599555520 0.639637340 C11 C 0.501032380 0.603725330 0.614945630 C12 C 0.486242420 0.608044760 0.770972720 C13 C 0.454087980 0.615956070 0.980038960 C14 C 0.566421830 0.594729220 0.809655430 C15 C 0.575757630 0.643446550 0.691163050 C16 C 0.592967400 0.684546050 0.743620920 C17 C 0.599054470 0.725508270 0.615362100 C18 C 0.572248470 0.540871090 0.703379040 C19 C 0.586510240 0.495700530 0.766101790 C20 C 0.589645810 0.450372190 0.648115800 C21 C 0.537717240 0.599695940 0.814572070 C22 C 0.522944860 0.604010980 0.970785170 C23 C 0.497039720 0.608185490 0.946312640 H1 H 0.538256750 0.594363300 0.352266000 H2 H 0.562733030 0.684152280 0.252688470 H3 H 0.556277300 0.495308310 0.275160210 H4 H 0.492714000 0.603620600 0.479839070 H5 H 0.594537360 0.783506710 0.219424170 H6 H 0.580931420 0.385821970 0.266786370 H7 H 0.447085740 0.613957090 0.697777610 H8 H 0.574789750 0.594839500 0.945531820 H9 H 0.601284460 0.684655120 0.878731550 H10 H 0.594828970 0.495811190 0.901207040 H11 H 0.531265570 0.604123070 1.105884080 H12 H 0.625854080 0.783914950 0.727982350 H13 H 0.612247750 0.386229290 0.775346080 H14 H 0.478402440 0.614364080 1.206336310 O1 O 0.627019910 0.842984010 0.418786670 O2 O 0.609146830 0.320648710 0.481002430 O3 O 0.433350340 0.620296040 1.047077280 N1 N 0.598292010 0.771382180 0.348083970 N2 N 0.585568280 0.399396870 0.392376190 N3 N 0.460371060 0.612772250 0.795518740 N4 N 0.615158290 0.771602020 0.621979540 N5 N 0.602434720 0.399616810 0.666271410 N6 N 0.477237450 0.612992260 1.069414410 #END data_T2_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 9.6759 _cell_length_b 12.7265 _cell_length_c 23.6904 _cell_angle_alpha 90.0 _cell_angle_beta 54.1809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.988519810 0.887169970 0.255479510 C2 C 0.946022270 0.946613490 0.211310630 C3 C 0.795884330 0.937702420 0.216278160 C4 C 0.781635130 0.998802060 0.171219300 C5 C 0.696016060 1.080987060 0.109887930 C6 C 1.155818090 0.829151460 0.204176270 C7 C 1.182127400 0.721443060 0.203136180 C8 C 1.344368510 0.683728910 0.152073510 C9 C 1.584463080 0.583556000 0.079670870 C10 C 1.029070020 0.970938060 0.290102620 C11 C 0.948757140 0.982476290 0.361313560 C12 C 1.004339050 1.064041850 0.382519370 C13 C 1.047578100 1.184014260 0.443494510 C14 C 1.230324410 1.011735730 0.166488170 C15 C 1.077588530 1.014389850 0.162890420 C16 C 1.063507390 1.075568590 0.117784930 C17 C 0.913507170 1.066736030 0.122686550 C18 C 1.287385240 0.896928140 0.155755660 C19 C 1.449753060 0.859310760 0.104641870 C20 C 1.476241020 0.751662800 0.103540500 C21 C 1.160637120 1.038714950 0.241682040 C22 C 1.216381550 1.120343010 0.262819720 C23 C 1.136210830 1.131975700 0.333986750 H1 H 0.886324220 0.834525430 0.293088400 H2 H 0.694273560 0.885363660 0.253679200 H3 H 1.080513510 0.669102890 0.240533690 H4 H 0.847139950 0.930134100 0.398706890 H5 H 0.539706200 0.971355780 0.188813920 H6 H 1.353085850 0.515958110 0.161154810 H7 H 0.861542850 1.065686820 0.494230350 H8 H 1.332515100 1.064380810 0.128876900 H9 H 1.165115380 1.127918660 0.080395200 H10 H 1.551358050 0.911659400 0.067248670 H11 H 1.317984040 1.172689370 0.225422230 H12 H 0.922188960 1.168392000 0.048048930 H13 H 1.735570610 0.712994130 0.020390530 H14 H 1.244028450 1.262721760 0.353465180 O1 O 0.612322300 1.107614900 0.089419490 O2 O 1.680647900 0.509482290 0.053096450 O3 O 1.035024280 1.231520880 0.490568110 N1 N 0.652403610 1.009039600 0.162323360 N2 N 1.413221220 0.583065020 0.136445020 N3 N 0.953477670 1.097250000 0.447996110 N4 N 0.858398350 1.115157950 0.086511330 N5 N 1.619215880 0.689183210 0.060632630 N6 N 1.159472310 1.203368530 0.372183800 #END data_T2_00110 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 27.3969 _cell_length_b 27.3969 _cell_length_c 12.9171 _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 0.420236280 0.491097140 -0.262303350 C2 C 0.416628230 0.515157490 -0.368892440 C3 C 0.441522780 0.500681010 -0.457653650 C4 C 0.433224670 0.527438760 -0.547480500 C5 C 0.432410070 0.558827270 -0.712802570 C6 C 0.435543390 0.531411450 -0.187076930 C7 C 0.476351560 0.530609210 -0.122929180 C8 C 0.483966070 0.571041780 -0.059806920 C9 C 0.512514030 0.627662250 0.057148130 C10 C 0.368138930 0.476883290 -0.232210920 C11 C 0.352266650 0.430228460 -0.206055810 C12 C 0.303186990 0.424796650 -0.180944710 C13 C 0.227100130 0.396770020 -0.134148820 C14 C 0.361168940 0.564454600 -0.264161540 C15 C 0.384489590 0.555071330 -0.369903310 C16 C 0.376148550 0.581871100 -0.459710170 C17 C 0.401011310 0.567445380 -0.548493780 C18 C 0.403404610 0.571325590 -0.188087830 C19 C 0.410976660 0.611800170 -0.124985920 C20 C 0.451752770 0.611048590 -0.060820160 C21 C 0.336000080 0.516797430 -0.233221910 C22 C 0.286892190 0.511419030 -0.208112410 C23 C 0.270973670 0.464803160 -0.181957950 H1 H 0.445200380 0.460094840 -0.261521250 H2 H 0.466339730 0.469852020 -0.456869340 H3 H 0.501170740 0.499781980 -0.122150440 H4 H 0.377088540 0.399403320 -0.205283300 H5 H 0.475601020 0.498185050 -0.673344790 H6 H 0.548933520 0.561201320 0.031554540 H7 H 0.287638720 0.349820780 -0.143604120 H8 H 0.336206140 0.595457910 -0.264949900 H9 H 0.351323630 0.612693730 -0.460488000 H10 H 0.386153930 0.642624530 -0.125769200 H11 H 0.262072190 0.542245590 -0.208901370 H12 H 0.382169160 0.614220670 -0.676283900 H13 H 0.455501200 0.677236690 0.028617640 H14 H 0.194207010 0.465856690 -0.146541030 O1 O 0.440854740 0.565114500 -0.803819140 O2 O 0.537168690 0.647879590 0.122028300 O3 O 0.193975200 0.370244940 -0.108044490 N1 N 0.451573850 0.523116090 -0.647425700 N2 N 0.520171930 0.582063780 0.011916410 N3 N 0.275765250 0.384345350 -0.151892150 N4 N 0.401253970 0.585609630 -0.649008480 N5 N 0.469852230 0.644557500 0.010333220 N6 N 0.225445390 0.446839050 -0.153475400 #END data_T2_00111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5776 _cell_length_b 7.1161 _cell_length_c 27.4532 _cell_angle_alpha 90.0 _cell_angle_beta 57.1477 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090527100 0.744749440 0.094149310 C2 C 0.132083020 0.681533380 0.031424320 C3 C 0.175764470 0.789782780 -0.012969670 C4 C 0.209085970 0.706234050 -0.067297010 C5 C 0.275102820 0.635788730 -0.163234240 C6 C 0.029683960 0.716366530 0.106948370 C7 C -0.012757210 0.853920900 0.126067030 C8 C -0.065578020 0.799673930 0.135272070 C9 C -0.158537900 0.783301330 0.156592230 C10 C 0.097204370 0.602964210 0.132010480 C11 C 0.111560430 0.645157050 0.172184460 C12 C 0.115555540 0.495526470 0.202445680 C13 C 0.127457790 0.303113300 0.262624200 C14 C 0.072082390 0.403480270 0.076500950 C15 C 0.122047190 0.495848430 0.021821940 C16 C 0.155350340 0.412074890 -0.032502350 C17 C 0.199026850 0.520117370 -0.076921750 C18 C 0.019648020 0.530680480 0.097345870 C19 C -0.033171470 0.476209050 0.106534030 C20 C -0.075637270 0.613557060 0.125647270 C21 C 0.087168510 0.417277930 0.122407980 C22 C 0.091146170 0.267447450 0.152651590 C23 C 0.105496430 0.309410160 0.192821000 H1 H 0.098323460 0.888979950 0.101605940 H2 H 0.183516120 0.933182280 -0.005549120 H3 H -0.005004290 0.997323990 0.133483310 H4 H 0.119314640 0.788564640 0.179595830 H5 H 0.273315360 0.900483260 -0.128272810 H6 H -0.123685570 1.035526840 0.164534830 H7 H 0.138155300 0.595916690 0.261593050 H8 H 0.064288260 0.259251820 0.069040350 H9 H 0.147600820 0.268662230 -0.039914160 H10 H -0.040919770 0.332799950 0.099118030 H11 H 0.083398840 0.124042700 0.145230880 H12 H 0.244139790 0.360668940 -0.156188590 H13 H -0.152861960 0.495711620 0.136620400 H14 H 0.108978480 0.056102400 0.233678170 O1 O 0.314337080 0.648276060 -0.213556360 O2 O -0.207099470 0.825641130 0.171033760 O3 O 0.136817970 0.248242270 0.298506870 N1 N 0.255121240 0.772285770 -0.120005700 N2 N -0.116225150 0.898609760 0.153874420 N3 N 0.128677950 0.487413390 0.244673810 N4 N 0.239408070 0.481556530 -0.135040260 N5 N -0.131938270 0.607880740 0.138839510 N6 N 0.112964920 0.196683910 0.229638950 #END data_T2_00112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6876 _cell_length_b 10.986 _cell_length_c 21.1243 _cell_angle_alpha 90.0 _cell_angle_beta 70.7647 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318264970 0.396974110 0.765119200 C2 C 0.380350270 0.333050820 0.729927180 C3 C 0.391199090 0.208339680 0.729730060 C4 C 0.451195790 0.167913740 0.694584230 C5 C 0.540474750 0.056500260 0.644987730 C6 C 0.331584080 0.491073580 0.812044450 C7 C 0.301423600 0.499259670 0.880916300 C8 C 0.320398020 0.591768540 0.914851040 C9 C 0.333962750 0.725694250 0.992740200 C10 C 0.302642900 0.469376320 0.710855910 C11 C 0.248159410 0.459282160 0.694625790 C12 C 0.242807430 0.533497320 0.643434880 C13 C 0.211477530 0.633655250 0.564214340 C14 C 0.405691230 0.546973710 0.702936570 C15 C 0.427918890 0.414665920 0.696093560 C16 C 0.487960120 0.374355430 0.660907910 C17 C 0.498875010 0.249718540 0.660671900 C18 C 0.379153080 0.572689160 0.778210670 C19 C 0.398185730 0.665276950 0.812093370 C20 C 0.368077420 0.673573530 0.880938810 C21 C 0.350211910 0.550991910 0.677022000 C22 C 0.344921010 0.625298630 0.625803390 C23 C 0.290486520 0.615301980 0.609522610 H1 H 0.281317830 0.333577190 0.791399080 H2 H 0.354457600 0.145312000 0.755856070 H3 H 0.264685440 0.436226350 0.907043400 H4 H 0.211425070 0.396242450 0.720754390 H5 H 0.456246790 -0.027026010 0.701690360 H6 H 0.267180070 0.585630280 1.020057280 H7 H 0.155054900 0.501344640 0.627735610 H8 H 0.442641340 0.610364630 0.676656360 H9 H 0.524694220 0.437391150 0.634773710 H10 H 0.434923100 0.728307190 0.785960270 H11 H 0.381662110 0.688323040 0.599671980 H12 H 0.594536160 0.210241160 0.603330810 H13 H 0.405468500 0.822899650 0.921697870 H14 H 0.293343780 0.738613910 0.529376980 O1 O 0.576612510 -0.027613550 0.626962490 O2 O 0.328280760 0.777078920 1.045114780 O3 O 0.181016090 0.666363040 0.529821840 N1 N 0.477589560 0.052295850 0.684260470 N2 N 0.300745480 0.625355220 0.982057990 N3 N 0.195857340 0.546543270 0.615102290 N4 N 0.552068320 0.180081550 0.631286660 N5 N 0.375224550 0.753140550 0.929084310 N6 N 0.270336410 0.674328710 0.562128400 #END data_T2_00113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.011 _cell_length_b 13.3445 _cell_length_c 16.4021 _cell_angle_alpha 90.0 _cell_angle_beta 85.9262 _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 0.158960040 0.173721440 0.734987530 C2 C 0.117430930 0.259171010 0.706382970 C3 C 0.070568990 0.250916240 0.650902350 C4 C 0.037870590 0.337852860 0.632770090 C5 C -0.028655550 0.456750940 0.582982560 C6 C 0.228168630 0.206525610 0.715832210 C7 C 0.274443080 0.153999600 0.668288040 C8 C 0.334901940 0.196651390 0.658103380 C9 C 0.440297990 0.233812270 0.622993700 C10 C 0.148517230 0.171269700 0.828218500 C11 C 0.127792420 0.089112220 0.875170340 C12 C 0.121230510 0.102127720 0.959502560 C13 C 0.102930190 0.084594390 1.098831750 C14 C 0.184171710 0.343067330 0.801466230 C15 C 0.131148680 0.351312190 0.742554220 C16 C 0.098472630 0.438343790 0.724479360 C17 C 0.051620200 0.430208260 0.669025450 C18 C 0.241886500 0.298667440 0.752003570 C19 C 0.302346920 0.341429210 0.741865740 C20 C 0.348651700 0.289007060 0.694358610 C21 C 0.162235030 0.263411580 0.864389970 C22 C 0.155696240 0.276540790 0.948747520 C23 C 0.134980080 0.194482880 0.995757890 H1 H 0.148303780 0.102153050 0.706889840 H2 H 0.059973240 0.179750410 0.622975150 H3 H 0.263846260 0.082837560 0.640355430 H4 H 0.117194560 0.017954480 0.847231290 H5 H -0.031677390 0.306055150 0.546059300 H6 H 0.397652270 0.101949150 0.582696710 H7 H 0.088779740 -0.034648580 1.018317050 H8 H 0.194825780 0.414639030 0.829560020 H9 H 0.109065180 0.509501090 0.752422670 H10 H 0.312938440 0.412590210 0.769803750 H11 H 0.166287080 0.347706070 0.976679140 H12 H 0.008202060 0.573923700 0.651214450 H13 H 0.437532560 0.369816700 0.687853180 H14 H 0.128660570 0.233219510 1.123472400 O1 O -0.069190080 0.496909540 0.545477730 O2 O 0.494707840 0.228824060 0.593606920 O3 O 0.089016990 0.049416610 1.165762320 N1 N -0.010634320 0.356118290 0.581286050 N2 N 0.390952260 0.165207540 0.615546420 N3 N 0.102058100 0.037427510 1.023018640 N4 N 0.010843680 0.500384810 0.637919890 N5 N 0.412430210 0.309474430 0.672179790 N6 N 0.123535950 0.181694470 1.079652260 #END data_T2_00114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.6923 _cell_length_b 7.3557 _cell_length_c 27.3249 _cell_angle_alpha 90.0 _cell_angle_beta 101.9006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382722640 0.466737460 0.656896290 C2 C 0.428663850 0.505795730 0.626328180 C3 C 0.471693530 0.386502460 0.618849160 C4 C 0.509499470 0.447951660 0.589697630 C5 C 0.581566050 0.482462710 0.545364790 C6 C 0.388653940 0.616599400 0.696442330 C7 C 0.398041540 0.590501220 0.747935360 C8 C 0.402191020 0.745166240 0.777766810 C9 C 0.412135570 0.951700020 0.842285720 C10 C 0.324470890 0.497724270 0.621545520 C11 C 0.279900650 0.371647140 0.610046390 C12 C 0.230082100 0.426302650 0.576867610 C13 C 0.140425330 0.448257050 0.525093200 C14 C 0.373403710 0.788322960 0.618337790 C15 C 0.423593310 0.680770750 0.605348480 C16 C 0.461379500 0.742424890 0.576173600 C17 C 0.504417140 0.623333410 0.568669120 C18 C 0.383583440 0.791575620 0.675462540 C19 C 0.387727480 0.946427310 0.705259310 C20 C 0.397108810 0.920548560 0.756738370 C21 C 0.319400350 0.672700500 0.600565640 C22 C 0.269586700 0.727571420 0.567370690 C23 C 0.224999730 0.601684000 0.555839140 H1 H 0.386662970 0.330826360 0.673191820 H2 H 0.475603620 0.251363610 0.635049360 H3 H 0.401956160 0.455363030 0.764135970 H4 H 0.283820580 0.236509900 0.626247680 H5 H 0.571739720 0.240380270 0.583654960 H6 H 0.416619690 0.669967270 0.855486340 H7 H 0.167879970 0.209056020 0.565090480 H8 H 0.369467060 0.924233100 0.602041630 H9 H 0.457457790 0.877555140 0.559967990 H10 H 0.383810230 1.081558240 0.689054120 H11 H 0.265674640 0.862703870 0.551166350 H12 H 0.556999040 0.749059110 0.522663700 H13 H 0.401877760 1.178646790 0.794495340 H14 H 0.153138790 0.717736590 0.504100030 O1 O 0.622766800 0.453095030 0.526688920 O2 O 0.419019880 1.017328500 0.883720900 O3 O 0.092321180 0.411945240 0.502301150 N1 N 0.556295010 0.366316620 0.575037850 N2 N 0.411206250 0.768147260 0.829305540 N3 N 0.178533150 0.337038900 0.557687130 N4 N 0.548355950 0.640276990 0.542189610 N5 N 0.403267580 1.042107870 0.796457370 N6 N 0.170594340 0.610999560 0.524838800 #END data_T2_00115 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 25.9224 _cell_length_b 25.9224 _cell_length_c 15.3825 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.067559570 0.476008760 0.278382260 C2 C -0.094175950 0.450364300 0.200862240 C3 C -0.080304780 0.455944500 0.113964600 C4 C -0.109502370 0.429257120 0.052844830 C5 C -0.144593470 0.394098420 -0.071220570 C6 C -0.109500400 0.506170510 0.326446020 C7 C -0.108522080 0.558689920 0.345161760 C8 C -0.150612650 0.578949080 0.389686770 C9 C -0.209492360 0.630428220 0.460598990 C10 C -0.051394230 0.432224690 0.339231570 C11 C -0.001555040 0.422554850 0.368668590 C12 C 0.005227720 0.380607740 0.423910340 C13 C 0.036548330 0.317277790 0.514597010 C14 C -0.144180060 0.418595560 0.324282880 C15 C -0.135865200 0.419125720 0.225836980 C16 C -0.165106300 0.392401040 0.164766320 C17 C -0.151288540 0.397945880 0.077877590 C18 C -0.151189960 0.474931780 0.351420840 C19 C -0.193324510 0.495145760 0.395963850 C20 C -0.192398990 0.547637910 0.414719550 C21 C -0.093083780 0.400985870 0.364206400 C22 C -0.086357050 0.359011140 0.419470440 C23 C -0.036558320 0.349296550 0.448943110 H1 H -0.035178300 0.500273100 0.258980490 H2 H -0.048104340 0.480067270 0.094681940 H3 H -0.076323600 0.582813650 0.325873290 H4 H 0.030641120 0.446679860 0.349373470 H5 H -0.080722210 0.444001040 -0.076042220 H6 H -0.140134710 0.660360360 0.410847700 H7 H 0.085113840 0.373667260 0.460261650 H8 H -0.176562480 0.394331190 0.343678960 H9 H -0.197299820 0.368272010 0.184059490 H10 H -0.225519940 0.471017690 0.415251340 H11 H -0.118554940 0.334884500 0.438751680 H12 H -0.201919230 0.353185700 -0.003437150 H13 H -0.261331410 0.569545060 0.483454760 H14 H -0.036083450 0.282852520 0.532868300 O1 O -0.152434030 0.383328040 -0.146645490 O2 O -0.230465500 0.667500250 0.492861330 O3 O 0.065383720 0.290944960 0.557753050 N1 N -0.106389940 0.426192780 -0.037247900 N2 N -0.161967050 0.628573730 0.418171110 N3 N 0.048723380 0.360416350 0.464413580 N4 N -0.171663250 0.377282100 0.001855350 N5 N -0.227240590 0.579663140 0.457273910 N6 N -0.016550110 0.311505590 0.503516460 #END data_T2_00116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.0796 _cell_length_b 11.0455 _cell_length_c 24.1906 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274842290 0.163880540 0.796722100 C2 C 0.245610620 0.092627380 0.846863190 C3 C 0.174522250 0.109772320 0.873874670 C4 C 0.158671910 0.035321880 0.918890650 C5 C 0.105305270 -0.062079250 0.994122060 C6 C 0.354000660 0.217405770 0.813388910 C7 C 0.374072670 0.339501500 0.812254420 C8 C 0.449404960 0.370019340 0.829112190 C9 C 0.564316950 0.466334760 0.852368800 C10 C 0.292132090 0.070153120 0.751799170 C11 C 0.260157970 0.068404420 0.698885980 C12 C 0.283425840 -0.024956560 0.663954760 C13 C 0.302244900 -0.157274800 0.591631580 C14 C 0.373138320 0.000911410 0.828733870 C15 C 0.299093650 0.003955720 0.864280720 C16 C 0.283313750 -0.070597710 0.909304360 C17 C 0.212279240 -0.053555990 0.936348670 C18 C 0.407484070 0.128733640 0.830806620 C19 C 0.482865200 0.159129490 0.847684560 C20 C 0.503012500 0.281141520 0.846570360 C21 C 0.345615470 -0.018519210 0.769216860 C22 C 0.368950020 -0.111966380 0.734315950 C23 C 0.337033070 -0.113834260 0.681412710 H1 H 0.233298410 0.232755310 0.783194810 H2 H 0.133216560 0.178248600 0.860417440 H3 H 0.332765210 0.407979140 0.798801330 H4 H 0.218848630 0.136884030 0.685437730 H5 H 0.046041950 0.079018430 0.953475830 H6 H 0.466270680 0.562781180 0.823694860 H7 H 0.226330630 -0.008143410 0.584999760 H8 H 0.414679560 -0.067964040 0.842264490 H9 H 0.324618490 -0.139085550 0.922750790 H10 H 0.524168240 0.090643030 0.861135050 H11 H 0.410251550 -0.180450610 0.747771230 H12 H 0.201525100 -0.178763650 1.004111380 H13 H 0.621754860 0.304999310 0.874329320 H14 H 0.381815200 -0.265924170 0.635634940 O1 O 0.061032540 -0.091326990 1.030846780 O2 O 0.612978110 0.544061330 0.860381670 O3 O 0.297825240 -0.205817030 0.546875280 N1 N 0.094849750 0.028085080 0.954422560 N2 N 0.487922230 0.480591800 0.833034890 N3 N 0.263505700 -0.053418100 0.609758430 N4 N 0.178588720 -0.110749310 0.981693350 N5 N 0.571661150 0.341757530 0.860306060 N6 N 0.347244580 -0.192252740 0.637029500 #END data_T2_00117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3564 _cell_length_b 21.0553 _cell_length_c 39.7143 _cell_angle_alpha 90.0 _cell_angle_beta 16.5445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862361750 0.816492560 0.021933220 C2 C 0.693895330 0.842843930 0.039535270 C3 C 0.899105480 0.865592030 -0.049093740 C4 C 0.692162530 0.887629940 -0.014838770 C5 C 0.490170940 0.928627750 -0.005267460 C6 C 0.692382010 0.856166380 0.101167440 C7 C 0.896319690 0.890128180 0.064372570 C8 C 0.688097600 0.923375110 0.150476500 C9 C 0.483755410 0.985050060 0.255734370 C10 C 0.699334990 0.749580620 0.074618430 C11 C 0.909117040 0.693918570 0.015486550 C12 C 0.706744420 0.637520330 0.079243930 C13 C 0.513196550 0.533746920 0.143257610 C14 C 0.129047180 0.815208890 0.240582620 C15 C 0.294898130 0.842145390 0.158502680 C16 C 0.087492030 0.864171210 0.192901720 C17 C 0.292237740 0.886929750 0.104405190 C18 C 0.293382240 0.855467960 0.220135620 C19 C 0.084697710 0.888707390 0.306370510 C20 C 0.288171940 0.922675110 0.269720760 C21 C 0.300334940 0.748882110 0.193586650 C22 C 0.097499590 0.692497890 0.257483200 C23 C 0.306820500 0.636820110 0.198487640 H1 H 1.172279980 0.817036500 -0.070474750 H2 H 1.207254870 0.866124600 -0.140972840 H3 H 1.204468830 0.890664940 -0.027507930 H4 H 1.217266160 0.694460360 -0.076395550 H5 H 1.070611300 0.920112310 -0.166659440 H6 H 1.064738530 0.971761540 0.072290200 H7 H 1.091690810 0.558598880 -0.030690150 H8 H -0.180871200 0.814667700 0.332988820 H9 H -0.220656510 0.863624910 0.284781470 H10 H -0.223451080 0.888165220 0.398248910 H11 H -0.210649780 0.691960820 0.349360350 H12 H -0.089334140 0.918081660 0.179196760 H13 H -0.095207440 0.969730020 0.418147200 H14 H -0.068255500 0.556568400 0.315167050 O1 O 0.489050020 0.951461260 -0.032907050 O2 O 0.481336350 1.019292700 0.280939880 O3 O 0.516737410 0.476631970 0.145677350 N1 N 0.803323500 0.912965740 -0.078789230 N2 N 0.797829250 0.961285230 0.144718300 N3 N 0.823040170 0.574823380 0.048403000 N4 N 0.178608870 0.911871960 0.107479410 N5 N 0.173114300 0.960191850 0.330986930 N6 N 0.198324650 0.573729790 0.234671760 #END data_T2_00118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.6938 _cell_length_b 6.9824 _cell_length_c 54.9461 _cell_angle_alpha 90.0 _cell_angle_beta 154.9026 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236032560 1.099155540 0.578872990 C2 C 0.189861820 0.981740680 0.563227320 C3 C 0.144415450 1.055243300 0.548370620 C4 C 0.106809370 0.924087400 0.535514600 C5 C 0.033988470 0.771375300 0.510924670 C6 C 0.313727180 1.030714780 0.638381230 C7 C 0.372459230 1.145404010 0.686737300 C8 C 0.439054000 1.055443440 0.737104630 C9 C 0.558535520 0.978766280 0.829189440 C10 C 0.214049660 1.036010620 0.537436010 C11 C 0.188940740 1.155140190 0.500896550 C12 C 0.171668480 1.069620180 0.466344740 C13 C 0.136361950 1.001136020 0.401701380 C14 C 0.249992750 0.735034740 0.582430100 C15 C 0.197457640 0.783622250 0.565162740 C16 C 0.159866230 0.652243930 0.552307500 C17 C 0.114422780 0.725508370 0.537454490 C18 C 0.321323090 0.832595040 0.640316740 C19 C 0.387910070 0.742400330 0.690674180 C20 C 0.446667590 0.856863960 0.739044690 C21 C 0.221645470 0.837890740 0.539371420 C22 C 0.204391650 0.752138790 0.504833540 C23 C 0.179281890 0.871041590 0.468284610 H1 H 0.230131520 1.253041550 0.577369640 H2 H 0.138546810 1.208254050 0.546871650 H3 H 0.366589870 1.298412480 0.685239700 H4 H 0.183070770 1.308146200 0.499400720 H5 H 0.040608980 1.071668920 0.514002280 H6 H 0.520834180 1.261539110 0.805372750 H7 H 0.134321240 1.282009860 0.414002380 H8 H 0.255891680 0.581146490 0.583933420 H9 H 0.165729810 0.499237330 0.553797830 H10 H 0.393772980 0.589391490 0.692165870 H11 H 0.210254350 0.599127350 0.506327270 H12 H 0.062690990 0.495708450 0.519628800 H13 H 0.542917030 0.685579120 0.810999370 H14 H 0.156404800 0.706049560 0.419629820 O1 O -0.008327960 0.741873430 0.496809520 O2 O 0.622417390 0.991258660 0.879503360 O3 O 0.114750390 1.018142170 0.365460340 N1 N 0.058065740 0.947408840 0.519420730 N2 N 0.507259840 1.125006170 0.791966740 N3 N 0.145744680 1.144162820 0.425899610 N4 N 0.069958510 0.637212450 0.522450980 N5 N 0.519152620 0.814809460 0.794997140 N6 N 0.157637300 0.833965860 0.428929840 #END data_T2_00119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5152 _cell_length_b 16.9113 _cell_length_c 41.858 _cell_angle_alpha 18.7602 _cell_angle_beta 51.0687 _cell_angle_gamma 63.6157 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756378280 0.629089460 0.055101400 C2 C 0.790212220 0.377790650 0.139596020 C3 C 0.656320740 0.166538060 0.210608380 C4 C 0.715375590 -0.044796310 0.281653960 C5 C 0.740077270 -0.434860790 0.412793270 C6 C 0.655205660 0.576086830 0.121513860 C7 C 0.407738210 0.531566800 0.177339030 C8 C 0.353217670 0.487038750 0.233177080 C9 C 0.168339650 0.404864330 0.336228850 C10 C 1.058546690 0.933416760 -0.095820620 C11 C 1.150253960 1.189304810 -0.222733060 C12 C 1.434991700 1.445243230 -0.349673650 C13 C 1.876249430 1.917598850 -0.583955010 C14 C 1.099728130 0.629075080 0.055107700 C15 C 0.977029430 0.377783410 0.139599210 C16 C 1.036331670 0.166522630 0.210615130 C17 C 0.902627240 -0.044803550 0.281657120 C18 C 0.842023730 0.576079140 0.121517290 C19 C 0.787753080 0.531550920 0.177345930 C20 C 0.540469020 0.487030800 0.233180650 C21 C 1.245365230 0.933409290 -0.095817360 C22 C 1.530266270 1.189288690 -0.222725970 C23 C 1.622243070 1.445236210 -0.349670580 H1 H 0.611265920 0.629085460 0.055102630 H2 H 0.512063210 0.166575850 0.210590140 H3 H 0.263468330 0.531580390 0.177331220 H4 H 1.005968950 1.189290030 -0.222728470 H5 H 0.484412520 -0.344942880 0.382561510 H6 H -0.038998690 0.423859710 0.312452790 H7 H 1.524586500 1.808710740 -0.529957240 H8 H 1.244833640 0.629059580 0.055113980 H9 H 1.180635250 0.166547830 0.210602230 H10 H 0.932044470 0.531552350 0.177343290 H11 H 1.674542300 1.189262260 -0.222716220 H12 H 1.027518370 -0.344964810 0.382571100 H13 H 0.504109500 0.423844300 0.312459920 H14 H 2.067691100 1.808691220 -0.529947870 O1 O 0.702015840 -0.650264700 0.485211540 O2 O 0.014568880 0.359544100 0.393112300 O3 O 2.068236730 2.178431470 -0.713331770 N1 N 0.620857090 -0.281979860 0.361389420 N2 N 0.131244080 0.437102720 0.295829660 N3 N 1.593767130 1.732499160 -0.492147120 N4 N 0.913359330 -0.281991000 0.361394280 N5 N 0.423745270 0.437089530 0.295835440 N6 N 1.886269300 1.732486640 -0.492141730 #END data_T2_00120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.1916 _cell_length_b 12.3794 _cell_length_c 24.531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083744830 0.139227620 0.682954040 C2 C 0.088645000 0.226299890 0.638842980 C3 C 0.053646040 0.327602690 0.640778990 C4 C 0.065143340 0.395572100 0.596341570 C5 C 0.066048060 0.535568640 0.534567070 C6 C 0.051489620 0.038281430 0.654983130 C7 C -0.014767230 -0.018543920 0.670488960 C8 C -0.034527390 -0.108742700 0.639627670 C9 C -0.091301160 -0.260652020 0.602914380 C10 C 0.167692790 0.112523500 0.698626290 C11 C 0.199152230 0.118167080 0.750824660 C12 C 0.277132430 0.090462010 0.756663880 C13 C 0.400748390 0.053896570 0.787683840 C14 C 0.166488360 0.079886810 0.600458870 C15 C 0.133665900 0.194012340 0.593957340 C16 C 0.145224510 0.261925770 0.549475530 C17 C 0.110268940 0.363209570 0.551351560 C18 C 0.096510710 0.005993670 0.610097140 C19 C 0.076812170 -0.084221330 0.579184500 C20 C 0.010598100 -0.141105400 0.594637500 C21 C 0.212714010 0.080235830 0.653740290 C22 C 0.290731000 0.052489870 0.659520660 C23 C 0.322257980 0.058099510 0.711674000 H1 H 0.048774150 0.164309510 0.717817650 H2 H 0.018882710 0.352536810 0.675448190 H3 H -0.049534200 0.006394760 0.705155540 H4 H 0.164380830 0.143110750 0.785488180 H5 H 0.005599290 0.546503670 0.608865550 H6 H -0.138449600 -0.182444480 0.671441190 H7 H 0.312019680 0.105549950 0.840591840 H8 H 0.201457000 0.054810530 0.565593230 H9 H 0.180001230 0.236988730 0.514813450 H10 H 0.111585310 -0.109153950 0.544519850 H11 H 0.325499640 0.027561630 0.624852950 H12 H 0.136481840 0.452639200 0.478376070 H13 H -0.007566360 -0.276311010 0.540952320 H14 H 0.442901870 0.011683120 0.710102460 O1 O 0.054087970 0.621815250 0.512875670 O2 O -0.135105130 -0.335617200 0.595068630 O3 O 0.456556960 0.042657910 0.817234770 N1 N 0.039296540 0.499646000 0.585101090 N2 N -0.095451130 -0.182192940 0.643628630 N3 N 0.325902430 0.087158940 0.801851640 N4 N 0.109786370 0.449093090 0.514823140 N5 N -0.024961580 -0.232745560 0.573350400 N6 N 0.396392240 0.036606380 0.731573440 #END data_T2_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 7.2133 _cell_length_b 21.8939 _cell_length_c 19.219 _cell_angle_alpha 90.0 _cell_angle_beta 112.0445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745144960 0.782443870 0.566275820 C2 C 0.589731250 0.759053590 0.492404470 C3 C 0.628265780 0.739366400 0.430294700 C4 C 0.465721440 0.719679260 0.368164620 C5 C 0.253507710 0.683355090 0.253494640 C6 C 0.675652090 0.846191060 0.578326860 C7 C 0.786441000 0.899794980 0.588472410 C8 C 0.696171950 0.953412110 0.598621840 C9 C 0.617358160 1.052367710 0.617354970 C10 C 0.725424540 0.742080040 0.628100760 C11 C 0.878042510 0.708123670 0.680077700 C12 C 0.829609320 0.674155700 0.732063510 C13 C 0.828003540 0.611462420 0.828006340 C14 C 0.387412750 0.782443840 0.566273250 C15 C 0.395088950 0.759053580 0.492403210 C16 C 0.232337200 0.739366330 0.430291970 C17 C 0.270626620 0.719679200 0.368163350 C18 C 0.481008450 0.846191120 0.578325530 C19 C 0.390508150 0.899794860 0.588469530 C20 C 0.501076600 0.953412230 0.598620460 C21 C 0.530780780 0.742080000 0.628099450 C22 C 0.482111860 0.708123690 0.680074820 C23 C 0.634514960 0.674155630 0.732062290 H1 H 0.896329460 0.782443670 0.566274240 H2 H 0.778596330 0.739362410 0.430302320 H3 H 0.936765760 0.899791990 0.588474200 H4 H 1.028360690 0.708122080 0.680072790 H5 H 0.562864870 0.691727070 0.279927010 H6 H 0.895978780 1.029557790 0.613049790 H7 H 1.088806760 0.625902230 0.805883670 H8 H 0.236223090 0.782443600 0.566269660 H9 H 0.082019490 0.739362090 0.430297190 H10 H 0.240184740 0.899791630 0.588469070 H11 H 0.331781840 0.708122130 0.680067880 H12 H -0.002990080 0.691726960 0.279923130 H13 H 0.330125300 1.029557930 0.613047670 H14 H 0.522952420 0.625903180 0.805880840 O1 O 0.190185100 0.663295550 0.190170530 O2 O 0.627716950 1.107012450 0.627714300 O3 O 0.880976450 0.576832740 0.880981050 N1 N 0.450822390 0.697584470 0.298434770 N2 N 0.762401370 1.013588040 0.610022290 N3 N 0.942783930 0.636031650 0.790410110 N4 N 0.146068660 0.697584360 0.298432830 N5 N 0.457647010 1.013588080 0.610019880 N6 N 0.638029400 0.636031520 0.790407790 #END data_T2_00122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6895 _cell_length_b 12.7938 _cell_length_c 19.1103 _cell_angle_alpha 90.0 _cell_angle_beta 97.0826 _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 0.003392330 0.053451820 0.244484070 C2 C 0.119675030 0.113841410 0.288486920 C3 C 0.261050290 0.106657710 0.282471420 C4 C 0.350657760 0.168377740 0.327561280 C5 C 0.538652060 0.252191240 0.388478920 C6 C -0.074891480 -0.005331420 0.297097120 C7 C -0.097142400 -0.112751090 0.298330490 C8 C -0.171210160 -0.151284010 0.350665700 C9 C -0.285294240 -0.252484550 0.424945850 C10 C -0.097638430 0.135691140 0.210030050 C11 C -0.138970490 0.146876010 0.138052920 C12 C -0.232112830 0.226980710 0.117159870 C13 C -0.381394210 0.344740480 0.056290810 C14 C -0.088770680 0.176047370 0.335395350 C15 C 0.069528780 0.180545760 0.337951760 C16 C 0.159046490 0.242343300 0.383089560 C17 C 0.300394990 0.235237230 0.377141100 C18 C -0.125037950 0.061373270 0.346562370 C19 C -0.199147000 0.022936000 0.398949730 C20 C -0.221472960 -0.084424620 0.400245790 C21 C -0.147784890 0.202396000 0.259495270 C22 C -0.240974600 0.282562150 0.238671680 C23 C -0.282375590 0.293840060 0.166739550 H1 H 0.042347480 0.001640000 0.206063760 H2 H 0.299769860 0.055146750 0.244263560 H3 H -0.058413680 -0.164263360 0.260126150 H4 H -0.100231310 0.095361850 0.099852760 H5 H 0.562419620 0.143619000 0.308250490 H6 H -0.191917500 -0.318411390 0.341631380 H7 H -0.279863940 0.228357630 0.004132550 H8 H -0.127716920 0.227859820 0.373818000 H9 H 0.120310220 0.293865340 0.421286060 H10 H -0.237874340 0.074456720 0.437149680 H11 H -0.279692110 0.334080700 0.276875920 H12 H 0.416637320 0.337538760 0.452052380 H13 H -0.337702940 -0.124491870 0.485432600 H14 H -0.425648710 0.422276090 0.147934650 O1 O 0.656347010 0.280015070 0.408429740 O2 O -0.334439250 -0.326829330 0.452268000 O3 O -0.449935100 0.391322030 0.008986550 N1 N 0.494388510 0.180234260 0.335592920 N2 N -0.211190590 -0.251944290 0.366823330 N3 N -0.293487460 0.259471960 0.051135020 N4 N 0.415873950 0.284674150 0.413040560 N5 N -0.289704460 -0.147504530 0.444271310 N6 N -0.372001470 0.363912070 0.128582930 #END data_T2_00123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.544 _cell_length_b 10.8551 _cell_length_c 15.5906 _cell_angle_alpha 106.8771 _cell_angle_beta 39.6814 _cell_angle_gamma 130.6239 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918513370 0.817369470 0.811025790 C2 C 1.088943650 0.995655150 0.745066950 C3 C 1.106488480 1.129477650 0.794688700 C4 C 1.273487730 1.282446470 0.719469850 C5 C 1.516467900 1.556436590 0.635129140 C6 C 0.960915770 0.811210270 0.682310330 C7 C 0.870796910 0.789929500 0.679139150 C8 C 0.930098900 0.787740800 0.551122930 C9 C 0.974303610 0.775359600 0.369359100 C10 C 0.887481080 0.668467170 0.853832210 C11 C 0.735646720 0.527206680 0.994896140 C12 C 0.733224600 0.405020400 1.011152670 C13 C 0.663517070 0.171179760 1.095658400 C14 C 1.184377470 0.851355210 0.588926920 C15 C 1.233600350 1.014146450 0.624222820 C16 C 1.400739780 1.167091910 0.548875580 C17 C 1.418480760 1.300980820 0.598344830 C18 C 1.105573540 0.829701930 0.561465280 C19 C 1.165051500 0.827544500 0.433323430 C20 C 1.075092390 0.806275470 0.429997350 C21 C 1.032138920 0.686958770 0.732987210 C22 C 1.029899670 0.564821480 0.749081590 C23 C 0.878217240 0.423554560 0.890027960 H1 H 0.806156080 0.803012490 0.904889310 H2 H 0.994759010 1.115179870 0.888027250 H3 H 0.759076050 0.775645820 0.772472670 H4 H 0.623935740 0.512939280 1.088223620 H5 H 1.266903030 1.468540990 0.816266660 H6 H 0.770538660 0.753444290 0.572960200 H7 H 0.486039840 0.200357690 1.237885020 H8 H 1.296742450 0.865724390 0.495060720 H9 H 1.512450210 1.181357180 0.455556240 H10 H 1.276770390 0.841823540 0.339999110 H11 H 1.141628260 0.579116360 0.655750860 H12 H 1.687442410 1.522298620 0.464954360 H13 H 1.191075620 0.807197820 0.221648530 H14 H 0.906577960 0.254113140 0.886571700 O1 O 1.610614590 1.702625120 0.621998180 O2 O 0.958659610 0.763371100 0.302438710 O3 O 0.585000460 0.036945840 1.175775310 N1 N 1.336409810 1.438213690 0.739059570 N2 N 0.872133810 0.769348490 0.511465140 N3 N 0.605996970 0.251970380 1.133411980 N4 N 1.562900480 1.467165700 0.549852600 N5 N 1.098625310 0.798301680 0.322257600 N6 N 0.832488520 0.280923320 0.944204570 #END data_T2_00124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,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 7.3222 _cell_length_c 42.0245 _cell_angle_alpha 90.0 _cell_angle_beta 49.9188 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213838880 0.676205340 0.099356890 C2 C 0.137041090 0.595874680 0.111294900 C3 C 0.072471340 0.695020330 0.121320930 C4 C 0.007881140 0.596098760 0.131353550 C5 C -0.111330610 0.500003920 0.149876400 C6 C 0.222210250 0.595875360 0.129983220 C7 C 0.229261400 0.695021970 0.155732580 C8 C 0.236316890 0.596098100 0.181487580 C9 C 0.249339460 0.500003580 0.229020550 C10 C 0.282272080 0.595873980 0.056786920 C11 C 0.339805230 0.695018360 0.020986100 C12 C 0.397349730 0.596094020 -0.014824230 C13 C 0.503551200 0.499997930 -0.080916030 C14 C 0.213838150 0.323797960 0.099357280 C15 C 0.137040850 0.404129460 0.111295070 C16 C 0.072470650 0.304985020 0.121321340 C17 C 0.007880880 0.403907780 0.131353700 C18 C 0.222209920 0.404128900 0.129983470 C19 C 0.229260570 0.304982570 0.155732990 C20 C 0.236316520 0.403906700 0.181487870 C21 C 0.282271780 0.404127400 0.056787100 C22 C 0.339804380 0.304981130 0.020986590 C23 C 0.397349540 0.403903450 -0.014824100 H1 H 0.213836370 0.825142110 0.099357470 H2 H 0.072478850 0.843106790 0.121316410 H3 H 0.229262680 0.843108440 0.155730530 H4 H 0.339799280 0.843104980 0.020987060 H5 H -0.083852710 0.778719960 0.145606480 H6 H 0.246349940 0.778719800 0.218059900 H7 H 0.479062730 0.778714230 -0.065684910 H8 H 0.213835210 0.174861200 0.099358170 H9 H 0.072477340 0.156898540 0.121317100 H10 H 0.229261150 0.156896080 0.155731200 H11 H 0.339797980 0.156894520 0.020987880 H12 H -0.083853650 0.221287500 0.145607020 H13 H 0.246350860 0.221287070 0.218059980 H14 H 0.479062820 0.221281360 -0.065684130 O1 O -0.177163100 0.500004120 0.160105180 O2 O 0.256545920 0.500003660 0.255264150 O3 O 0.562190840 0.499996830 -0.117415880 N1 N -0.064610730 0.650112400 0.142613810 N2 N 0.244244580 0.650112010 0.210390130 N3 N 0.461934220 0.650107060 -0.055015920 N4 N -0.064611080 0.349894640 0.142614030 N5 N 0.244243720 0.349894110 0.210390580 N6 N 0.461933490 0.349888880 -0.055015580 #END data_T2_00125 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 22.6256 _cell_length_b 11.0132 _cell_length_c 12.5231 _cell_angle_alpha 90.0 _cell_angle_beta 111.0972 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100705830 0.364501150 0.910758500 C2 C 0.078961560 0.232253550 0.903728180 C3 C 0.017933990 0.189853350 0.844577970 C4 C 0.007687220 0.065668900 0.848651160 C5 C -0.033401190 -0.127823710 0.828583360 C6 C 0.129175020 0.395481840 1.038246770 C7 C 0.110373930 0.490357690 1.092240600 C8 C 0.142368420 0.503484810 1.209478480 C9 C 0.179241470 0.563412210 1.398248530 C10 C 0.155783400 0.366285970 0.867212430 C11 C 0.159344040 0.436574340 0.777363980 C12 C 0.213702220 0.425100270 0.750718670 C13 C 0.291847870 0.439618170 0.673935530 C14 C 0.191075670 0.219024470 1.023245130 C15 C 0.128131950 0.153099720 0.964932260 C16 C 0.117953030 0.028843660 0.969075160 C17 C 0.056971910 -0.013669010 0.909997470 C18 C 0.178345680 0.316327460 1.099451360 C19 C 0.210393930 0.329346100 1.216739030 C20 C 0.191653170 0.424146750 1.270825180 C21 C 0.204954110 0.287131460 0.928416900 C22 C 0.259363480 0.275563760 0.901861930 C23 C 0.262986860 0.345762580 0.812064810 H1 H 0.062511610 0.425980400 0.863218490 H2 H -0.020037010 0.250988590 0.797302640 H3 H 0.072399640 0.551487390 1.044967280 H4 H 0.121365910 0.497697910 0.730093310 H5 H -0.089723580 0.022687340 0.751313220 H6 H 0.104955650 0.655523050 1.272840540 H7 H 0.208036890 0.542165020 0.609722380 H8 H 0.229266940 0.157539250 1.070784780 H9 H 0.155931200 -0.032284190 1.016336360 H10 H 0.248368900 0.268212880 1.264002240 H11 H 0.297334820 0.214424780 0.949128320 H12 H 0.053222100 -0.207425220 0.929242680 H13 H 0.247902400 0.425412480 1.450770340 H14 H 0.350983280 0.312054280 0.787653600 O1 O -0.069699790 -0.212770300 0.800562330 O2 O 0.186003660 0.618426130 1.485551160 O3 O 0.321389420 0.469525720 0.614581920 N1 N -0.046134580 -0.005578840 0.800545020 N2 N 0.135959560 0.586356060 1.288377520 N3 N 0.232388310 0.480351490 0.668133050 N4 N 0.030852120 -0.129511000 0.896372830 N5 N 0.212946010 0.462423450 1.384205630 N6 N 0.309374900 0.356418730 0.763960950 #END data_T2_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 24.5538 _cell_length_b 8.531 _cell_length_c 24.1124 _cell_angle_alpha 90.0 _cell_angle_beta 109.7846 _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 0.150840850 0.894764200 0.079718460 C2 C 0.204302040 0.844677300 0.131106180 C3 C 0.255887340 0.928059550 0.153139650 C4 C 0.299602980 0.862346370 0.200357800 C5 C 0.383729180 0.806144910 0.276503260 C6 C 0.138002040 0.760820180 0.034950240 C7 C 0.133833150 0.773667420 -0.023888660 C8 C 0.121775850 0.637406780 -0.057560410 C9 C 0.102964700 0.451020040 -0.130698620 C10 C 0.100620900 0.897403360 0.103738340 C11 C 0.065036220 1.025112940 0.102761310 C12 C 0.021559550 1.003746880 0.126969680 C13 C -0.055236530 1.029410360 0.160657670 C14 C 0.136813220 0.629497110 0.124517750 C15 C 0.196669490 0.700345220 0.155481460 C16 C 0.240361840 0.634468900 0.202722340 C17 C 0.291952680 0.717678810 0.224789810 C18 C 0.130369480 0.616487070 0.059325660 C19 C 0.118307590 0.480073720 0.025694640 C20 C 0.114125620 0.492738680 -0.033128470 C21 C 0.092988340 0.753070280 0.128113860 C22 C 0.049510750 0.731520700 0.152344200 C23 C 0.013909220 0.859079650 0.151401640 H1 H 0.156771350 1.006872780 0.060786060 H2 H 0.261776980 1.039534820 0.134315610 H3 H 0.139727220 0.885140110 -0.042711750 H4 H 0.070935420 1.136582450 0.083939100 H5 H 0.374551470 1.012224730 0.226337010 H6 H 0.117504980 0.687110470 -0.146458680 H7 H -0.027314860 1.216630460 0.120288790 H8 H 0.130886680 0.517387810 0.143452060 H9 H 0.234462430 0.523006560 0.221549120 H10 H 0.112412520 0.368608800 0.044522320 H11 H 0.043620610 0.620052150 0.171172530 H12 H 0.352362640 0.592629520 0.297199810 H13 H 0.095314780 0.267515200 -0.075596550 H14 H -0.049504520 0.797033930 0.191150480 O1 O 0.432298740 0.815053790 0.311807320 O2 O 0.094678270 0.388041380 -0.177836710 O3 O -0.095526990 1.083535150 0.172524600 N1 N 0.355236100 0.912821080 0.232371790 N2 N 0.114806700 0.608709260 -0.116333920 N3 N -0.020666340 1.103997500 0.133159740 N4 N 0.343285690 0.686838770 0.270536540 N5 N 0.102856650 0.382726560 -0.078169130 N6 N -0.032616480 0.878014800 0.171324690 #END data_T2_00127 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 9.8819 _cell_length_b 13.631 _cell_length_c 19.4368 _cell_angle_alpha 90.0 _cell_angle_beta 125.5001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696257630 0.841189080 0.499567690 C2 C 0.701391640 0.866947480 0.424514260 C3 C 0.696749460 0.961071570 0.395461200 C4 C 0.702799840 0.969110200 0.325939450 C5 C 0.709262490 1.021534350 0.215282830 C6 C 0.548479830 0.771840470 0.465280920 C7 C 0.415212960 0.785980000 0.470503700 C8 C 0.292624600 0.714010530 0.435273850 C9 C 0.061701460 0.618775270 0.387915900 C10 C 0.851952250 0.780020100 0.559699650 C11 C 0.973890540 0.801059120 0.644302960 C12 C 1.106574190 0.735996590 0.688470060 C13 C 1.346782860 0.653511670 0.787644510 C14 C 0.715309080 0.687999960 0.427596150 C15 C 0.711757660 0.783597030 0.385354620 C16 C 0.717835280 0.791525780 0.315805100 C17 C 0.713190050 0.885566000 0.286688770 C18 C 0.558845660 0.688489500 0.426120920 C19 C 0.436299040 0.616432570 0.390846650 C20 C 0.303014310 0.630466160 0.396022910 C21 C 0.862318350 0.696669110 0.520539670 C22 C 0.994976140 0.631512560 0.564646300 C23 C 1.116964460 0.652452540 0.649219510 H1 H 0.688204420 0.905932820 0.529982380 H2 H 0.688759100 1.025440870 0.425712610 H3 H 0.407215460 0.850352920 0.500749200 H4 H 0.965884190 0.865436160 0.674541550 H5 H 0.693903850 1.120979130 0.293186710 H6 H 0.101069400 0.752247400 0.451240600 H7 H 1.277564810 0.784063240 0.817178760 H8 H 0.723359300 0.623259990 0.397176800 H9 H 0.725856700 0.727150970 0.285569510 H10 H 0.444313370 0.552061270 0.360605270 H11 H 1.002981120 0.567145010 0.534398030 H12 H 0.724039430 0.878666900 0.179343470 H13 H 0.131205800 0.509933740 0.337398860 H14 H 1.307698550 0.541749690 0.703335940 O1 O 0.709962910 1.073552570 0.165012460 O2 O -0.068675150 0.589242070 0.372614880 O3 O 1.476579730 0.631037660 0.853245430 N1 N 0.700666220 1.049872500 0.281617310 N2 N 0.146124910 0.704972820 0.429447800 N3 N 1.246569000 0.734716440 0.771746200 N4 N 0.716896640 0.919369730 0.220304650 N5 N 0.162354620 0.574470260 0.368134600 N6 N 1.262799260 0.604213750 0.710433110 #END data_T2_00128 loop_ _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 21.475 _cell_length_b 18.5601 _cell_length_c 12.4744 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425261810 0.441478810 0.242719010 C2 C 0.404754860 0.520392260 0.244950250 C3 C 0.441756060 0.579560230 0.219646010 C4 C 0.414299290 0.647288470 0.226605960 C5 C 0.391771240 0.768557240 0.225386130 C6 C 0.412563000 0.411670270 0.354934810 C7 C 0.456133860 0.379405000 0.422143320 C8 C 0.435245140 0.355673490 0.521629050 C9 C 0.424837430 0.308144000 0.691155310 C10 C 0.380034220 0.402765050 0.167506260 C11 C 0.396251640 0.363037480 0.077093290 C12 C 0.348003370 0.331847730 0.018915080 C13 C 0.287100740 0.270557160 -0.102544730 C14 C 0.310571030 0.456678970 0.300111930 C15 C 0.342351460 0.528662540 0.276177760 C16 C 0.314819270 0.596383290 0.283166910 C17 C 0.351750820 0.655578000 0.257905990 C18 C 0.350159250 0.419940660 0.386162670 C19 C 0.329195740 0.396228380 0.485664840 C20 C 0.372696590 0.363963090 0.552929460 C21 C 0.317630400 0.411035470 0.198733980 C22 C 0.269314280 0.379860710 0.140614700 C23 C 0.285455020 0.340137210 0.050215000 H1 H 0.473733550 0.435057320 0.218463860 H2 H 0.489948750 0.573168360 0.195519800 H3 H 0.504327670 0.373018070 0.398020860 H4 H 0.444446870 0.356656180 0.052975560 H5 H 0.480463230 0.729539600 0.183882130 H6 H 0.510733980 0.308023500 0.610290090 H7 H 0.384636930 0.273631040 -0.116346820 H8 H 0.262099980 0.463105320 0.324368280 H9 H 0.266622640 0.602766330 0.307275010 H10 H 0.281000220 0.402616260 0.509776690 H11 H 0.221120110 0.386253910 0.164731660 H12 H 0.299047130 0.753582810 0.274665200 H13 H 0.329317570 0.332065050 0.701072930 H14 H 0.203220790 0.297672960 -0.025562360 O1 O 0.396601090 0.833236950 0.216069810 O2 O 0.436357910 0.279595730 0.776122860 O3 O 0.270737980 0.234432260 -0.178271700 N1 N 0.437194940 0.716183830 0.207540870 N2 N 0.465511700 0.321912960 0.606403280 N3 N 0.347564460 0.289724160 -0.073259560 N4 N 0.339489190 0.729132710 0.256433990 N5 N 0.367806000 0.334862240 0.655296830 N6 N 0.249858610 0.302673420 -0.024366290 #END data_T2_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 10.7909 _cell_length_b 17.8621 _cell_length_c 16.2418 _cell_angle_alpha 90.0 _cell_angle_beta 50.7409 _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 0.585570160 0.208729350 0.770372720 C2 C 0.713576100 0.168529150 0.665765930 C3 C 0.690678040 0.134984620 0.598952570 C4 C 0.822911070 0.101140000 0.506970730 C5 C 0.999228260 0.038790400 0.348201500 C6 C 0.582233020 0.169657180 0.855567650 C7 C 0.448870440 0.137050620 0.948384280 C8 C 0.470615040 0.104152940 1.016070300 C9 C 0.443018740 0.043562220 1.151973920 C10 C 0.649641450 0.287664860 0.759177400 C11 C 0.572989630 0.354282680 0.770901490 C12 C 0.651463730 0.420632110 0.757466310 C13 C 0.728571650 0.543210520 0.743647150 C14 C 0.861564630 0.208221810 0.725620720 C15 C 0.863744880 0.168253120 0.641416450 C16 C 0.996141490 0.134423000 0.549422270 C17 C 0.973429000 0.100863340 0.482564580 C18 C 0.732402750 0.169381030 0.831218030 C19 C 0.754337240 0.136488930 0.898853270 C20 C 0.621133210 0.103876070 0.991664240 C21 C 0.799811380 0.287388790 0.734827650 C22 C 0.878454590 0.353720880 0.721370940 C23 C 0.801981340 0.420355510 0.733060240 H1 H 0.468929300 0.208941910 0.789283540 H2 H 0.574701210 0.135206050 0.617758230 H3 H 0.332896070 0.137266750 0.967186300 H4 H 0.457017820 0.354492470 0.789699650 H5 H 0.757653780 0.053531340 0.417377170 H6 H 0.248439050 0.057906970 1.153237820 H7 H 0.509879610 0.515326450 0.779390630 H8 H 0.978208930 0.208005510 0.706704890 H9 H 1.112118420 0.134217880 0.530616610 H10 H 0.870316570 0.136278600 0.880044090 H11 H 0.994436280 0.353504200 0.702558440 H12 H 1.194217430 0.052728720 0.346589230 H13 H 0.685001680 0.057105540 1.082451680 H14 H 0.946442000 0.514523840 0.708604960 O1 O 1.055036150 0.004435470 0.267262670 O2 O 0.386212520 0.010190710 1.233772750 O3 O 0.729606060 0.610978500 0.742736170 N1 N 0.842068640 0.063391880 0.424694970 N2 N 0.365761540 0.067475170 1.113001340 N3 N 0.610285000 0.495336500 0.763344870 N4 N 1.077189750 0.062959770 0.386570620 N5 N 0.600882900 0.067042580 1.074876730 N6 N 0.845406670 0.494904120 0.725220100 #END data_T2_00130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.6042 _cell_length_b 9.4235 _cell_length_c 22.8656 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.923061430 0.800290280 0.657198560 C2 C 0.878836510 0.770541530 0.613923840 C3 C 0.876636300 0.657828320 0.574669330 C4 C 0.832849460 0.649277300 0.538819420 C5 C 0.770195980 0.588030490 0.471156290 C6 C 0.942021650 0.950908710 0.644100540 C7 C 0.992963570 0.989895250 0.630217620 C8 C 1.002330000 1.133078180 0.619752000 C9 C 1.037772440 1.351853900 0.598944800 C10 C 0.897729240 0.806159010 0.717737410 C11 C 0.911413670 0.723393740 0.765763720 C12 C 0.883511020 0.744786230 0.817219900 C13 C 0.850167830 0.738781320 0.910693690 C14 C 0.849075980 0.985634320 0.663280340 C15 C 0.838580980 0.871387490 0.617233040 C16 C 0.794751130 0.862962270 0.581400570 C17 C 0.792500310 0.750357630 0.542136330 C18 C 0.901765880 1.051755390 0.647409670 C19 C 0.911077490 1.195031190 0.636948850 C20 C 0.961980840 1.234158950 0.623068780 C21 C 0.857473410 0.907005620 0.721046610 C22 C 0.829528120 0.928528770 0.772494860 C23 C 0.843161960 0.845866320 0.820536850 H1 H 0.954329000 0.721957350 0.654626390 H2 H 0.907725270 0.579940760 0.572119840 H3 H 1.024051860 0.912006600 0.627663580 H4 H 0.942501360 0.645504170 0.763204340 H5 H 0.838501280 0.467208610 0.482324480 H6 H 1.083469170 1.166492350 0.599321200 H7 H 0.911709940 0.605205590 0.884717220 H8 H 0.817807130 1.063964140 0.665848940 H9 H 0.763660500 0.940842510 0.583962300 H10 H 0.879986200 1.272910430 0.639506110 H11 H 0.798436370 1.006407770 0.775046860 H12 H 0.721472260 0.760382880 0.491944700 H13 H 0.966440580 1.459667950 0.608942610 H14 H 0.794681610 0.898382270 0.894337810 O1 O 0.746737630 0.526297940 0.432874730 O2 O 1.068487810 1.444762900 0.586549220 O3 O 0.842889410 0.707538240 0.961394140 N1 N 0.818354570 0.552882340 0.495735150 N2 N 1.047492610 1.206979980 0.605163910 N3 N 0.886843380 0.681994460 0.872122910 N4 N 0.755325980 0.710777940 0.500916470 N5 N 0.984463950 1.364875640 0.610344830 N6 N 0.823814600 0.839890020 0.877303960 #END data_T2_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 7.1809 _cell_length_b 21.7777 _cell_length_c 18.1018 _cell_angle_alpha 90.0 _cell_angle_beta 65.09 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.709127750 0.772966120 0.438253780 C2 C 0.541013300 0.806088630 0.509868250 C3 C 0.553606600 0.824712900 0.581172410 C4 C 0.383263320 0.854324560 0.639315900 C5 C 0.148723000 0.904169370 0.752384700 C6 C 0.612278810 0.713580390 0.425757540 C7 C 0.684793380 0.654397220 0.426331190 C8 C 0.574395660 0.606186800 0.413719250 C9 C 0.450507720 0.512413110 0.396196860 C10 C 0.751556440 0.812602610 0.363090690 C11 C 0.941162470 0.836702200 0.310991670 C12 C 0.947880910 0.871798570 0.245699570 C13 C 1.040137850 0.931777990 0.130954250 C14 C 0.383690760 0.792512850 0.414801960 C15 C 0.363942910 0.816724020 0.497107920 C16 C 0.193421600 0.846346740 0.555216420 C17 C 0.205781300 0.864984710 0.626525920 C18 C 0.435207130 0.724215770 0.412997230 C19 C 0.324604450 0.676031340 0.400375080 C20 C 0.396912990 0.616846810 0.400929390 C21 C 0.574484720 0.823238110 0.350330360 C22 C 0.580975450 0.858336060 0.285035710 C23 C 0.770399340 0.882458710 0.232909560 H1 H 0.846662310 0.764705570 0.448167980 H2 H 0.690371900 0.816502550 0.591019830 H3 H 0.821549500 0.646186310 0.436184940 H4 H 1.077907940 0.828490420 0.320852720 H5 H 0.439714340 0.878450190 0.743397120 H6 H 0.716011330 0.519796990 0.417297860 H7 H 1.255795970 0.903733570 0.174486280 H8 H 0.246148860 0.800774230 0.404893250 H9 H 0.056680450 0.854564240 0.545354490 H10 H 0.187854250 0.684248290 0.390519340 H11 H 0.444214560 0.866551850 0.275187040 H12 H -0.075056460 0.909368950 0.706301180 H13 H 0.201242740 0.550715400 0.380200040 H14 H 0.741025650 0.934651220 0.137389300 O1 O 0.068207860 0.928752030 0.818356450 O2 O 0.431119660 0.457685510 0.390036830 O3 O 1.140083090 0.961966120 0.071127840 N1 N 0.344486380 0.878404060 0.715555540 N2 N 0.602913610 0.542924280 0.410538590 N3 N 1.107829990 0.902034970 0.183402960 N4 N 0.067245270 0.895056080 0.695576520 N5 N 0.325671590 0.559576210 0.390560090 N6 N 0.830587970 0.918687080 0.163424320 #END data_T2_00132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2284 _cell_length_b 15.8771 _cell_length_c 16.4853 _cell_angle_alpha 90.0 _cell_angle_beta 82.5555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874966350 0.782003510 0.954680460 C2 C 0.879925300 0.826486390 1.036583090 C3 C 1.002286700 0.863917160 1.062561400 C4 C 0.984218800 0.901349370 1.139510950 C5 C 1.012195210 0.970421370 1.259287280 C6 C 0.818011100 0.693064650 0.975348450 C7 C 0.888309230 0.618277080 0.949834540 C8 C 0.818156350 0.543468870 0.975273550 C9 C 0.750002610 0.405403750 0.999975540 C10 C 0.756072360 0.826465780 0.914100460 C11 C 0.774304110 0.863877360 0.837101880 C12 C 0.652077460 0.901301300 0.811047230 C13 C 0.487818740 0.970374870 0.740715500 C14 C 0.625080140 0.782000530 1.045340450 C15 C 0.743961820 0.826484740 1.085911150 C16 C 0.725719060 0.863913880 1.162901400 C17 C 0.847939240 0.901347760 1.188953690 C18 C 0.682046850 0.693062910 1.024676910 C19 C 0.611738790 0.618273900 1.050175720 C20 C 0.681876630 0.543467060 1.024716520 C21 C 0.620107980 0.826464170 0.963428920 C22 C 0.497735240 0.863873990 0.937442520 C23 C 0.515798160 0.901299720 0.860489810 H1 H 0.980577270 0.782005520 0.916367450 H2 H 1.107285850 0.863922750 1.024458380 H3 H 0.993313720 0.618282300 0.911736820 H4 H 0.879314920 0.863881840 0.799010280 H5 H 1.187674150 0.954503650 1.165675560 H6 H 0.947629160 0.437228980 0.928267950 H7 H 0.707613960 0.954472260 0.690929740 H8 H 0.519473760 0.781999990 1.083657950 H9 H 0.620707070 0.863917320 1.200991720 H10 H 0.506732040 0.618276930 1.088271210 H11 H 0.392734460 0.863875850 0.975544040 H12 H 0.792407910 0.954498970 1.309079930 H13 H 0.552361190 0.437223680 1.071670850 H14 H 0.312346680 0.954465960 0.834333460 O1 O 1.065273530 1.008565840 1.311779710 O2 O 0.749981850 0.329160160 0.999952370 O3 O 0.434744250 1.008532890 0.688230290 N1 N 1.080965760 0.943361280 1.183417310 N2 N 0.856440780 0.459509660 0.961359410 N3 N 0.631924830 0.943305760 0.739347340 N4 N 0.868086100 0.943358790 1.260650810 N5 N 0.643561480 0.459507080 1.038593390 N6 N 0.419045200 0.943303400 0.816581260 #END data_T2_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 18.6596 _cell_length_b 7.4496 _cell_length_c 15.2659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473896370 0.826811240 0.499973580 C2 C 0.436029220 0.905769050 0.419889340 C3 C 0.404166410 0.808319970 0.352559000 C4 C 0.372301140 0.905550540 0.285206990 C5 C 0.313502080 1.000003490 0.160895950 C6 C 0.549572360 0.905767280 0.499945540 C7 C 0.613208400 0.808316330 0.499934360 C8 C 0.676860750 0.905548240 0.499926530 C9 C 0.794337330 0.999999160 0.499912910 C10 C 0.436080680 0.905767690 0.580094870 C11 C 0.404262700 0.808318160 0.647457050 C12 C 0.372432980 0.905549760 0.714833800 C13 C 0.313685230 1.000000780 0.839181470 C14 C 0.473896710 1.173191360 0.499973790 C15 C 0.436029430 1.094234820 0.419889630 C16 C 0.404166780 1.191684460 0.352559360 C17 C 0.372301300 1.094454470 0.285207270 C18 C 0.549572660 1.094234260 0.499945720 C19 C 0.613208670 1.191684860 0.499934570 C20 C 0.676861100 1.094452570 0.499926650 C21 C 0.436080850 1.094234820 0.580095080 C22 C 0.404263150 1.191684550 0.647457240 C23 C 0.372433140 1.094453280 0.714834150 H1 H 0.473895590 0.680421760 0.499970460 H2 H 0.404162580 0.662766240 0.352567320 H3 H 0.613204880 0.662762590 0.499935750 H4 H 0.404259820 0.662764290 0.647450410 H5 H 0.327053990 0.726053980 0.189548580 H6 H 0.767259540 0.726049870 0.499928660 H7 H 0.327212140 0.726051750 0.810510370 H8 H 0.473896240 1.319580860 0.499971050 H9 H 0.404162930 1.337238210 0.352567650 H10 H 0.613205180 1.337238590 0.499936080 H11 H 0.404260640 1.337238410 0.647450900 H12 H 0.327054500 1.273952620 0.189549140 H13 H 0.767260570 1.273948780 0.499931210 H14 H 0.327214040 1.273950790 0.810511910 O1 O 0.281031100 1.000004180 0.092247340 O2 O 0.859211630 0.999999040 0.499921780 O3 O 0.281231790 1.000001010 0.907842370 N1 N 0.336538280 0.852461690 0.209614860 N2 N 0.748300500 0.852458090 0.499927200 N3 N 0.336708470 0.852459580 0.790453000 N4 N 0.336538540 1.147544800 0.209615350 N5 N 0.748300830 1.147541330 0.499927120 N6 N 0.336708630 1.147543090 0.790453070 #END data_T2_00134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.0378 _cell_length_b 17.5605 _cell_length_c 22.4801 _cell_angle_alpha 90.0 _cell_angle_beta 106.7732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659126590 0.427956180 0.215365610 C2 C 0.722330250 0.507349180 0.241693340 C3 C 0.602481750 0.560056710 0.259972160 C4 C 0.688197850 0.629472470 0.282859740 C5 C 0.756633870 0.750303320 0.323078430 C6 C 0.701773230 0.424779650 0.152429530 C7 C 0.564626860 0.408051860 0.095628910 C8 C 0.633051080 0.408008930 0.043423510 C9 C 0.669578270 0.400642090 -0.054938750 C10 C 0.803410510 0.372039530 0.257588310 C11 C 0.751729980 0.310985560 0.289229490 C12 C 0.905638950 0.266610550 0.325490990 C13 C 1.099937070 0.177427960 0.390405090 C14 C 1.024890650 0.457650610 0.223565460 C15 C 0.921342910 0.523505800 0.246154890 C16 C 1.007299950 0.592921630 0.269047570 C17 C 0.887673210 0.645666670 0.287331700 C18 C 0.900787070 0.440936470 0.156891030 C19 C 0.969449290 0.440917260 0.104704470 C20 C 0.832526680 0.424203280 0.047895310 C21 C 1.002424580 0.388196350 0.262049920 C22 C 1.156550050 0.343850780 0.298304860 C23 C 1.105113920 0.282804670 0.329962950 H1 H 0.504543760 0.415409160 0.211900380 H2 H 0.448788860 0.547572080 0.256530480 H3 H 0.410930300 0.395573030 0.092186260 H4 H 0.598028860 0.298513430 0.285785480 H5 H 0.474569120 0.700834020 0.307839000 H6 H 0.394874160 0.380710550 -0.038235500 H7 H 0.788864220 0.176375160 0.369483860 H8 H 1.179471190 0.470202760 0.227031180 H9 H 1.161005380 0.605393250 0.272497490 H10 H 1.123151110 0.453394550 0.108153420 H11 H 1.310247490 0.356334570 0.301752180 H12 H 1.053129070 0.747804010 0.320809440 H13 H 0.973435130 0.427678840 -0.025265290 H14 H 1.367424350 0.223344190 0.382453230 O1 O 0.739348370 0.812558540 0.344053870 O2 O 0.634680210 0.392088550 -0.110490710 O3 O 1.152159160 0.123715090 0.425026640 N1 N 0.613107470 0.693474260 0.304706430 N2 N 0.538555630 0.394046090 -0.019008160 N3 N 0.907082300 0.202900550 0.362349040 N4 N 0.924704030 0.718770850 0.311691990 N5 N 0.850151990 0.419343170 -0.012022720 N6 N 1.218679130 0.228197540 0.369334650 #END data_T2_00135 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 81.4831 _cell_length_b 6.9954 _cell_length_c 47.5227 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333334210 0.182378320 0.394676220 C2 C 0.341995510 0.124950410 0.421954140 C3 C 0.349274790 0.249245620 0.441115240 C4 C 0.356556890 0.168484540 0.464774070 C5 C 0.369999230 0.108957040 0.506474070 C6 C 0.342000000 0.073471070 0.371047110 C7 C 0.349285420 0.154470830 0.347393650 C8 C 0.356571740 0.030400460 0.328227670 C9 C 0.370019390 -0.109051050 0.290892970 C10 C 0.316004370 0.099213320 0.396495560 C11 C 0.301431820 0.201868880 0.394251920 C12 C 0.286855150 0.099463910 0.396503360 C13 C 0.259952770 -0.000001190 0.398698170 C14 C 0.333333480 -0.182472120 0.402670930 C15 C 0.341995080 -0.073565130 0.426304020 C16 C 0.349273950 -0.154561350 0.449963550 C17 C 0.356556460 -0.030492480 0.469134080 C18 C 0.341999600 -0.125045740 0.375397010 C19 C 0.349284590 -0.249340330 0.356242100 C20 C 0.356571350 -0.168577020 0.332587650 C21 C 0.316003950 -0.099303610 0.400845510 C22 C 0.301431020 -0.201940080 0.403100280 C23 C 0.286854700 -0.099512690 0.400863370 H1 H 0.333334940 0.336574550 0.391298150 H2 H 0.349273310 0.402560750 0.437755660 H3 H 0.349285100 0.307786960 0.344035060 H4 H 0.301432890 0.355186220 0.390894400 H5 H 0.366901340 0.388303820 0.491042270 H6 H 0.366918270 0.188715660 0.293675860 H7 H 0.266154120 0.288556930 0.392378000 H8 H 0.333333550 -0.336666980 0.406050360 H9 H 0.349271850 -0.307876530 0.453323070 H10 H 0.349283640 -0.402654550 0.359602580 H11 H 0.301431450 -0.355253510 0.406461670 H12 H 0.366900130 -0.188810900 0.503688120 H13 H 0.366916790 -0.388399820 0.306321240 H14 H 0.266152900 -0.288558830 0.405023250 O1 O 0.377422610 0.131024680 0.528298360 O2 O 0.377443080 -0.131123020 0.269069060 O3 O 0.245096550 0.000015940 0.398711300 N1 N 0.364730370 0.248707360 0.487582960 N2 N 0.364748300 0.062017170 0.302971200 N3 N 0.270495510 0.155398100 0.395286420 N4 N 0.364729680 -0.062110740 0.494393660 N5 N 0.364747710 -0.248801010 0.309781960 N6 N 0.270494870 -0.155420340 0.402097230 #END data_T2_00136 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 23.8659 _cell_length_b 23.8659 _cell_length_c 23.8659 _cell_angle_alpha 118.9363 _cell_angle_beta 118.9363 _cell_angle_gamma 118.9363 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647083590 0.702327530 0.367644590 C2 C 0.723977290 0.749469450 0.483177530 C3 C 0.623314700 0.625544440 0.416817330 C4 C 0.719095800 0.695953240 0.544743870 C5 C 0.810096490 0.741058450 0.696028410 C6 C 0.699691190 0.822467190 0.448225520 C7 C 0.578598680 0.759936710 0.352474310 C8 C 0.653951520 0.891756960 0.451001730 C9 C 0.707250880 1.050193210 0.548019200 C10 C 0.756607570 0.771498250 0.407906280 C11 C 0.683378950 0.666095420 0.278262610 C12 C 0.806606220 0.755027810 0.342889930 C13 C 0.948263540 0.834308990 0.377343730 C14 C 0.996608580 1.048100270 0.713307560 C15 C 0.914154200 0.937604800 0.671253030 C16 C 1.010159860 1.008236700 0.799388030 C17 C 0.909714860 0.884525930 0.733256610 C18 C 0.889869280 1.010603760 0.636302270 C19 C 0.965447930 1.142632920 0.735049100 C20 C 0.844570890 1.080330130 0.639514950 C21 C 0.946785860 0.959634890 0.595983160 C22 C 1.070225960 1.048789580 0.660835280 C23 C 0.997224900 0.943600100 0.531402230 H1 H 0.499364630 0.556193990 0.221559610 H2 H 0.476442480 0.480245070 0.271560910 H3 H 0.431724950 0.614636560 0.207221150 H4 H 0.536503220 0.520794400 0.133013130 H5 H 0.534653350 0.478925120 0.409501750 H6 H 0.440499780 0.761939710 0.273994470 H7 H 0.661147170 0.564289850 0.117749990 H8 H 1.144326810 1.194232330 0.859395270 H9 H 1.157038210 1.153534160 0.944636460 H10 H 1.112324770 1.287929630 0.880300720 H11 H 1.217100980 1.194085900 0.806090750 H12 H 1.087526520 1.025863020 0.956265880 H13 H 0.993373410 1.308878410 0.820757950 H14 H 1.214020450 1.111229020 0.664514100 O1 O 0.807717260 0.713899100 0.727521340 O2 O 0.684055330 1.085621580 0.549536710 O3 O 0.973861390 0.826016320 0.344323000 N1 N 0.662906970 0.613046210 0.526442300 N2 N 0.574834630 0.877772620 0.399696950 N3 N 0.781219370 0.692907200 0.253542670 N4 N 0.960669270 0.907611890 0.820914290 N5 N 0.872596910 1.172338400 0.694169370 N6 N 1.078982040 0.987473180 0.548015280 #END data_T2_00137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.4232 _cell_length_b 11.1735 _cell_length_c 11.5712 _cell_angle_alpha 97.2296 _cell_angle_beta 118.5954 _cell_angle_gamma 51.968 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330982460 0.779634480 0.686014320 C2 C 0.238314130 0.877371760 0.539159460 C3 C 0.161501510 0.854486340 0.437886290 C4 C 0.083321830 0.956486460 0.310192020 C5 C -0.060358980 1.090196600 0.086036770 C6 C 0.452443180 0.718526390 0.711624740 C7 C 0.555724570 0.562037460 0.755387310 C8 C 0.657678880 0.530411170 0.772774280 C9 C 0.846437190 0.417515580 0.816386180 C10 C 0.300534260 0.894965410 0.775161970 C11 C 0.276035650 0.886869940 0.872308210 C12 C 0.250169070 1.003678650 0.943082050 C13 C 0.203015530 1.164738590 1.085218020 C14 C 0.328572810 1.001832040 0.639064440 C15 C 0.237003140 0.998269660 0.513614260 C16 C 0.158834590 1.100408850 0.385923590 C17 C 0.082007710 1.077665500 0.284587400 C18 C 0.451132260 0.839424930 0.686079240 C19 C 0.553057420 0.807962660 0.703423800 C20 C 0.656364990 0.651590170 0.747169450 C21 C 0.299223180 1.015864230 0.749616450 C22 C 0.273368790 1.132793510 0.820345020 C23 C 0.248854970 1.124857440 0.917477570 H1 H 0.331998640 0.685728470 0.705851810 H2 H 0.162511390 0.761122230 0.457625890 H3 H 0.556732270 0.468672120 0.775116880 H4 H 0.277041280 0.793502670 0.892026230 H5 H -0.025488250 0.897609440 0.171884050 H6 H 0.804688980 0.281769660 0.840534180 H7 H 0.215612440 0.965865890 1.086617210 H8 H 0.327552330 1.095739260 0.619217710 H9 H 0.157818770 1.193786150 0.366204760 H10 H 0.552039540 0.901338700 0.683695160 H11 H 0.272349460 1.226167310 0.800605300 H12 H -0.029299750 1.249078120 0.097619810 H13 H 0.800879080 0.633237950 0.766273070 H14 H 0.211803530 1.317332890 1.012355000 O1 O -0.139341620 1.130576580 -0.030679210 O2 O 0.951044860 0.321713610 0.847564120 O3 O 0.177317880 1.220237460 1.170763040 N1 N -0.003292360 0.966905620 0.188863150 N2 N 0.773238990 0.390856310 0.814290240 N3 N 0.222265410 1.030718780 1.044501220 N4 N -0.005345100 1.156197030 0.148866740 N5 N 0.771186140 0.580147600 0.774292990 N6 N 0.220212340 1.220010550 1.004504080 #END data_T2_00138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0215 _cell_length_b 17.084 _cell_length_c 16.1887 _cell_angle_alpha 90.0 _cell_angle_beta 133.9094 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296940330 0.473283020 0.063902960 C2 C 0.312726230 0.540652980 0.021118160 C3 C 0.293481180 0.543005020 -0.082731390 C4 C 0.312857230 0.609894460 -0.105968160 C5 C 0.331769960 0.705165180 -0.184044000 C6 C 0.372048680 0.449018670 0.180164830 C7 C 0.402703860 0.374301700 0.210079980 C8 C 0.471986190 0.364105680 0.320640500 C9 C 0.582993290 0.317112420 0.489489100 C10 C 0.253020870 0.508696770 0.088519520 C11 C 0.183579980 0.484180850 0.041339580 C12 C 0.152739700 0.524201780 0.074778000 C13 C 0.078959940 0.569891610 0.101285910 C14 C 0.365645470 0.588099110 0.207353240 C15 C 0.350108730 0.603124480 0.099169720 C16 C 0.369522170 0.670080460 0.076035690 C17 C 0.350326580 0.672511230 -0.027735220 C18 C 0.409431510 0.511490540 0.258216920 C19 C 0.478745630 0.501378560 0.368848580 C20 C 0.509455850 0.426722490 0.398873760 C21 C 0.290403630 0.571168760 0.166571550 C22 C 0.259621480 0.611256890 0.200107450 C23 C 0.190208940 0.586818400 0.153010800 H1 H 0.267904330 0.424759710 0.003275050 H2 H 0.264604290 0.494758500 -0.143011730 H3 H 0.373829800 0.326056340 0.149797070 H4 H 0.154709400 0.435936610 -0.018946060 H5 H 0.277390110 0.599615610 -0.270486380 H6 H 0.507381990 0.244350650 0.346138310 H7 H 0.045938320 0.475780780 -0.009280870 H8 H 0.394682670 0.636624430 0.267977300 H9 H 0.398386840 0.718328800 0.136314550 H10 H 0.507613100 0.549628020 0.429124960 H11 H 0.288492670 0.659507280 0.260381690 H12 H 0.386066710 0.781229860 -0.043578900 H13 H 0.616058320 0.425964260 0.573047300 H14 H 0.154615720 0.657394060 0.217628700 O1 O 0.331868140 0.740487430 -0.248761510 O2 O 0.633943040 0.273868580 0.561138470 O3 O 0.027864900 0.577842650 0.094307930 N1 N 0.302429000 0.631196570 -0.199226480 N2 N 0.517565100 0.298889270 0.377550440 N3 N 0.085950020 0.515348530 0.045125730 N4 N 0.360959130 0.729008980 -0.077020310 N5 N 0.576095540 0.396701790 0.499756510 N6 N 0.144480310 0.613161230 0.167331770 #END data_T2_00139 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.1938 _cell_length_b 9.8793 _cell_length_c 22.9339 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431132610 0.654349840 0.859091670 C2 C 0.445205230 0.505089450 0.868801750 C3 C 0.497753970 0.452438950 0.878563380 C4 C 0.501931360 0.313190640 0.886446880 C5 C 0.530763850 0.093989640 0.901805080 C6 C 0.400925020 0.661460830 0.800576380 C7 C 0.416235810 0.740314470 0.752951710 C8 C 0.383162940 0.732608420 0.703440280 C9 C 0.343246630 0.756185410 0.612881010 C10 C 0.388401260 0.691173020 0.905622800 C11 C 0.393191760 0.794972570 0.946340480 C12 C 0.349599000 0.812210520 0.985195410 C13 C 0.290268690 0.881818130 1.057726230 C14 C 0.345054390 0.500319920 0.855755300 C15 C 0.398369920 0.421281830 0.866986440 C16 C 0.402484800 0.281962800 0.874870820 C17 C 0.454987180 0.229188140 0.884627390 C18 C 0.354089440 0.577652580 0.798760980 C19 C 0.320965710 0.569836310 0.749259140 C20 C 0.336218700 0.648605680 0.701620610 C21 C 0.341565650 0.607364690 0.903807490 C22 C 0.297922180 0.624495410 0.942647800 C23 C 0.302654910 0.728208290 0.983375940 H1 H 0.467512720 0.719443120 0.860501520 H2 H 0.533922770 0.517172160 0.879970130 H3 H 0.452407010 0.805039820 0.754356610 H4 H 0.429365760 0.859688990 0.947743060 H5 H 0.586786680 0.256653560 0.900694590 H6 H 0.415111020 0.862906030 0.636186250 H7 H 0.366617680 0.977895130 1.043445680 H8 H 0.308676530 0.435219140 0.854345080 H9 H 0.366311190 0.217244590 0.873473760 H10 H 0.284794460 0.505110410 0.747860260 H11 H 0.261753530 0.559760920 0.941246350 H12 H 0.450629440 0.013011720 0.895417260 H13 H 0.278952950 0.619266660 0.630908970 H14 H 0.230459800 0.734255000 1.038167510 O1 O 0.559648090 -0.003865920 0.910788930 O2 O 0.334159660 0.792418760 0.563377440 O3 O 0.270470730 0.943436580 1.098289060 N1 N 0.546931360 0.229041370 0.896856510 N2 N 0.386352840 0.796106490 0.649436080 N3 N 0.340985540 0.903692110 1.030366710 N4 N 0.473600770 0.097822800 0.894014340 N5 N 0.313022400 0.664887220 0.646593700 N6 N 0.267655010 0.772472810 1.027524520 #END data_T2_00140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0088 _cell_length_b 7.0398 _cell_length_c 24.1687 _cell_angle_alpha 90.0 _cell_angle_beta 45.7462 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239200330 0.811769480 0.245770500 C2 C 0.200436760 0.707955330 0.215912940 C3 C 0.144214180 0.787881430 0.204688490 C4 C 0.116075400 0.669120490 0.176942540 C5 C 0.051859760 0.536669180 0.132961600 C6 C 0.200733900 0.701517810 0.316933630 C7 C 0.144747590 0.776022960 0.390678510 C8 C 0.116856630 0.651842320 0.447916040 C9 C 0.053112000 0.509400900 0.560767540 C10 C 0.350636090 0.784107420 0.184352020 C11 C 0.420692440 0.928056970 0.146594320 C12 C 0.518872880 0.873338820 0.092298310 C13 C 0.687803950 0.859095950 -0.000698470 C14 C 0.289201100 0.458275820 0.216372190 C15 C 0.227642370 0.515619140 0.199917290 C16 C 0.199553880 0.396643950 0.172151150 C17 C 0.143344300 0.476337190 0.160909640 C18 C 0.227939540 0.509180320 0.300937960 C19 C 0.200087770 0.384781330 0.358140770 C20 C 0.144125310 0.459058450 0.431883340 C21 C 0.377841870 0.591769850 0.168356220 C22 C 0.476032190 0.536817440 0.114056940 C23 C 0.546141780 0.680555960 0.076265430 H1 H 0.218066250 0.961164130 0.258194960 H2 H 0.123213480 0.936429810 0.217036600 H3 H 0.123740180 0.924567930 0.403028320 H4 H 0.399677060 1.076598000 0.158946380 H5 H 0.030258790 0.824556190 0.164501440 H6 H 0.031414040 0.799596670 0.556156710 H7 H 0.612463940 1.119737300 0.042127530 H8 H 0.310330510 0.308878880 0.203947600 H9 H 0.220575220 0.248106460 0.159791840 H10 H 0.221102530 0.236240490 0.345783170 H11 H 0.497038960 0.388272360 0.101701890 H12 H 0.109349480 0.265405630 0.117999560 H13 H 0.110506270 0.240446560 0.509654970 H14 H 0.691554680 0.560586230 -0.004373150 O1 O 0.008868620 0.516755830 0.113100620 O2 O 0.010396260 0.483978120 0.627511430 O3 O 0.773563780 0.904460990 -0.047637200 N1 N 0.061077260 0.701375840 0.159570840 N2 N 0.062145780 0.678022660 0.525922320 N3 N 0.605648370 0.977475010 0.045127060 N4 N 0.103673510 0.400232840 0.134526140 N5 N 0.104741450 0.376879230 0.500877820 N6 N 0.648244340 0.676331440 0.020082310 #END data_T2_00141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 62.7739 _cell_length_b 7.0595 _cell_length_c 23.8559 _cell_angle_alpha 90.0 _cell_angle_beta 42.9449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084738670 0.496285050 0.285873110 C2 C 0.074061100 0.597209100 0.253025020 C3 C 0.060077330 0.511916060 0.233721240 C4 C 0.052029370 0.628819130 0.204548710 C5 C 0.034589600 0.756293360 0.154997680 C6 C 0.119459540 0.542920420 0.225827760 C7 C 0.143660030 0.411966070 0.183638630 C8 C 0.173803500 0.483202030 0.131584440 C9 C 0.226844390 0.526393720 0.039816920 C10 C 0.067914590 0.594742600 0.366786990 C11 C 0.048763840 0.507375830 0.443127210 C12 C 0.035543590 0.622210480 0.509631190 C13 C 0.008551480 0.745869930 0.636673900 C14 C 0.095300390 0.856035920 0.268338310 C15 C 0.079807740 0.792949910 0.243484430 C16 C 0.071766750 0.910078950 0.214314310 C17 C 0.057789360 0.825015020 0.194985960 C18 C 0.125206260 0.738662450 0.216286970 C19 C 0.155349540 0.810133200 0.164231450 C20 C 0.179563590 0.679398250 0.122021440 C21 C 0.073661260 0.790484820 0.357246310 C22 C 0.060453350 0.905540650 0.423719990 C23 C 0.041303560 0.818405960 0.500068530 H1 H 0.080274850 0.344245070 0.293282090 H2 H 0.055637250 0.360745350 0.241098310 H3 H 0.139220350 0.260795320 0.191010560 H4 H 0.044324740 0.356204760 0.450492950 H5 H 0.030919720 0.464998530 0.179185310 H6 H 0.206928970 0.254524680 0.073743830 H7 H 0.007078110 0.455460720 0.620160810 H8 H 0.099763890 1.008076570 0.260926090 H9 H 0.076202910 1.061253000 0.206954720 H10 H 0.159786110 0.961307200 0.156866790 H11 H 0.064890650 1.056714430 0.416349030 H12 H 0.047626050 1.034046810 0.151449250 H13 H 0.223635470 0.823572970 0.046008760 H14 H 0.023784990 1.024508760 0.592424400 O1 O 0.023368280 0.772516150 0.130274600 O2 O 0.254544230 0.496072940 -0.008207960 O3 O -0.007949240 0.759991870 0.709473970 N1 N 0.038051070 0.591547350 0.180018130 N2 N 0.202688190 0.394673460 0.081380430 N3 N 0.015759480 0.582615400 0.592483380 N4 N 0.047048610 0.898021080 0.165080400 N5 N 0.211685820 0.701147310 0.066442220 N6 N 0.024757020 0.889089620 0.577545410 #END data_T2_00142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6405 _cell_length_b 12.3465 _cell_length_c 41.993 _cell_angle_alpha 148.0203 _cell_angle_beta 139.6447 _cell_angle_gamma 65.7879 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230103860 0.084806610 0.685593930 C2 C 0.362877450 0.207484670 0.776194970 C3 C 0.270990910 0.073785640 0.752871320 C4 C 0.420980180 0.221492390 0.847792070 C5 C 0.592181200 0.371264580 0.971358920 C6 C 0.223640890 0.295770240 0.722915000 C7 C 0.014641610 0.236336170 0.654785170 C8 C 0.047501680 0.458318760 0.704887380 C9 C 0.002541200 0.745147970 0.745732780 C10 C 0.398101090 0.093526440 0.701526030 C11 C 0.335827440 -0.135979810 0.615424790 C12 C 0.515452220 -0.084115790 0.647553260 C13 C 0.741364340 -0.111257120 0.655228840 C14 C 0.660458860 0.585471070 0.895959360 C15 C 0.597034050 0.479896620 0.890654920 C16 C 0.747296670 0.627907890 0.985698220 C17 C 0.655681210 0.494537590 0.962518130 C18 C 0.457798860 0.568184110 0.837375730 C19 C 0.490952450 0.790464250 0.887614590 C20 C 0.282202910 0.731364890 0.819613720 C21 C 0.632259400 0.365940330 0.815986840 C22 C 0.812135380 0.418145390 0.848252900 C23 C 0.750152780 0.188928760 0.762279040 H1 H 0.048224570 -0.126786210 0.596689400 H2 H 0.090156730 -0.136611230 0.664469450 H3 H -0.166194540 0.025944640 0.566386470 H4 H 0.154988460 -0.346364990 0.527029680 H5 H 0.239405530 -0.027761610 0.789723190 H6 H -0.300409090 0.314522400 0.583157570 H7 H 0.375994260 -0.469515930 0.500311600 H8 H 0.842338600 0.797066460 0.984866800 H9 H 0.928145140 0.838283110 1.074093420 H10 H 0.671798940 1.000844730 0.976012910 H11 H 0.992978940 0.628532910 0.936654810 H12 H 0.920134400 0.764181330 1.122475800 H13 H 0.380319820 1.106464990 0.915909340 H14 H 1.056721920 0.322428670 0.833063800 O1 O 0.621919670 0.378581370 1.007918910 O2 O -0.087088000 0.828141080 0.736603840 O3 O 0.801329980 -0.201645030 0.627795490 N1 N 0.387776530 0.152802870 0.855808330 N2 N -0.117161190 0.472980150 0.662595850 N3 N 0.515508760 -0.260378900 0.585094020 N4 N 0.754398410 0.579321340 1.035019630 N5 N 0.249460620 0.899499340 0.841807480 N6 N 0.882131190 0.166140340 0.764305780 #END data_T2_00143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6279 _cell_length_b 16.2352 _cell_length_c 35.072 _cell_angle_alpha 90.0 _cell_angle_beta 37.1195 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337001670 0.479409180 0.706437270 C2 C 0.319446450 0.465982530 0.668476000 C3 C 0.264458970 0.393769040 0.666527540 C4 C 0.257211220 0.393941190 0.628973330 C5 C 0.223024840 0.362646890 0.575196110 C6 C 0.526826840 0.506218210 0.658798330 C7 C 0.646271470 0.467838000 0.648702980 C8 C 0.813483820 0.501857790 0.603005600 C9 C 1.101249300 0.533035220 0.534208800 C10 C 0.222787490 0.554119340 0.748734710 C11 C 0.086537840 0.556006920 0.814262810 C12 C -0.002014500 0.630300950 0.844207120 C13 C -0.186291790 0.735806850 0.915013780 C14 C 0.421928940 0.608221150 0.643103750 C15 C 0.365655440 0.536069350 0.634016240 C16 C 0.358454150 0.536334860 0.596431730 C17 C 0.303527510 0.464190950 0.594433480 C18 C 0.573036350 0.576305410 0.624338260 C19 C 0.740267540 0.610405220 0.578606390 C20 C 0.859800720 0.572107590 0.568465510 C21 C 0.268996750 0.624206620 0.714274680 C22 C 0.180533770 0.698573330 0.744166520 C23 C 0.044301640 0.700550580 0.809667370 H1 H 0.301109520 0.424968160 0.733202470 H2 H 0.228757960 0.339645210 0.693147000 H3 H 0.610575340 0.413710350 0.675318830 H4 H 0.050847990 0.501874780 0.840874370 H5 H 0.169072690 0.276079680 0.633701010 H6 H 0.973083090 0.432075630 0.596181780 H7 H -0.205672850 0.617703300 0.944803900 H8 H 0.457821820 0.662658990 0.616336170 H9 H 0.394127830 0.590468070 0.569823960 H10 H 0.775946100 0.664534710 0.551995070 H11 H 0.216219330 0.752698520 0.717550830 H12 H 0.303409120 0.479832550 0.533521160 H13 H 1.107419550 0.635829680 0.496002670 H14 H -0.071333810 0.821456800 0.844623880 O1 O 0.191356890 0.325968180 0.555035690 O2 O 1.247364170 0.530864540 0.505762150 O3 O -0.300864200 0.774669870 0.963653280 N1 N 0.209306470 0.333809850 0.616484190 N2 N 0.961374570 0.479719300 0.581382720 N3 N -0.141174640 0.653358590 0.907475310 N4 N 0.281656180 0.443545640 0.562530200 N5 N 1.033724860 0.589454820 0.527428370 N6 N -0.068824810 0.763094310 0.853521090 #END data_T2_00144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2252 _cell_length_b 8.9985 _cell_length_c 19.2975 _cell_angle_alpha 90.0 _cell_angle_beta 69.7912 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103783850 0.828453660 0.204274200 C2 C 0.156241810 0.806531280 0.191177780 C3 C 0.184681340 0.901904020 0.214212990 C4 C 0.231750400 0.862038230 0.196811270 C5 C 0.310493340 0.847524710 0.182335720 C6 C 0.098865820 0.825306890 0.128010400 C7 C 0.079054540 0.936482340 0.097912070 C8 C 0.077857890 0.912411460 0.027369610 C9 C 0.067519810 0.927039060 -0.085169990 C10 C 0.078894370 0.688947010 0.244448910 C11 C 0.042303990 0.685461550 0.312270350 C12 C 0.024327300 0.546703600 0.339673950 C13 C -0.016977750 0.349665180 0.407904310 C14 C 0.136910590 0.587807780 0.132336710 C15 C 0.174266010 0.675595500 0.152036540 C16 C 0.221345080 0.635563320 0.134594500 C17 C 0.249816510 0.730798010 0.157579090 C18 C 0.116890180 0.694370400 0.088868830 C19 C 0.115718750 0.670138900 0.018292760 C20 C 0.095924090 0.781171220 -0.011862870 C21 C 0.096918750 0.558010310 0.205307410 C22 C 0.078967990 0.419119730 0.232651360 C23 C 0.042393360 0.415463620 0.300441890 H1 H 0.089785190 0.930158830 0.234676410 H2 H 0.170757570 1.003018070 0.244447840 H3 H 0.065134060 1.037601680 0.128144360 H4 H 0.028387290 0.786587330 0.342499500 H5 H 0.268226170 1.026069520 0.238046110 H6 H 0.045778880 1.098858240 -0.006852690 H7 H -0.031567880 0.570278780 0.444558770 H8 H 0.150912290 0.486106080 0.101933550 H9 H 0.235262080 0.534431840 0.104371250 H10 H 0.129638980 0.569012610 -0.011933020 H11 H 0.092891840 0.317999800 0.202422150 H12 H 0.320625390 0.645419460 0.124256620 H13 H 0.098177110 0.718206900 -0.120641990 H14 H 0.020830700 0.189628670 0.330768430 O1 O 0.348989420 0.875747140 0.185174630 O2 O 0.056814530 0.971342030 -0.136479970 O3 O -0.044770420 0.277089440 0.456421900 N1 N 0.269064090 0.929993830 0.210969120 N2 N 0.060996220 0.998088700 -0.018110180 N3 N -0.011362340 0.503669350 0.404120300 N4 N 0.297284780 0.724986040 0.149685330 N5 N 0.089217200 0.793081300 -0.079394270 N6 N 0.016858620 0.298661520 0.342836360 #END data_T2_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 12.7879 _cell_length_b 11.2847 _cell_length_c 25.9926 _cell_angle_alpha 90.0 _cell_angle_beta 37.9053 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655343730 0.147332810 0.557325900 C2 C 0.685003660 0.249767410 0.583298720 C3 C 0.631994780 0.253875110 0.654936050 C4 C 0.671645350 0.355451200 0.667405040 C5 C 0.704337700 0.500381460 0.716263280 C6 C 0.562459930 0.200365870 0.547066340 C7 C 0.406368560 0.162935350 0.588239780 C8 C 0.342928650 0.222956410 0.570229520 C9 C 0.185381680 0.291182280 0.562829560 C10 C 0.831346970 0.110425310 0.469595640 C11 C 0.901373630 -0.002618030 0.445637360 C12 C 1.064109510 -0.018225390 0.362482910 C13 C 1.323994030 -0.089576250 0.234854730 C14 C 0.820233550 0.320718780 0.452025100 C15 C 0.774720480 0.344106750 0.526004330 C16 C 0.814490700 0.445774050 0.538391760 C17 C 0.761570840 0.450009860 0.609977440 C18 C 0.652177100 0.294705920 0.489771680 C19 C 0.588866400 0.354836440 0.471694360 C20 C 0.432853860 0.317515440 0.512801950 C21 C 0.921064440 0.204765380 0.412300890 C22 C 1.083870130 0.189282020 0.329092640 C23 C 1.154034880 0.076333010 0.305055380 H1 H 0.585655220 0.074057810 0.601830880 H2 H 0.562719840 0.181007940 0.699178270 H3 H 0.337086760 0.090074270 0.632486970 H4 H 0.832083300 -0.075472070 0.489890420 H5 H 0.576756900 0.340743970 0.781664970 H6 H 0.101660230 0.149213470 0.641189470 H7 H 1.144060920 -0.199356410 0.340939730 H8 H 0.889918860 0.393998670 0.407524070 H9 H 0.883794060 0.518625400 0.494136360 H10 H 0.658162970 0.427693730 0.427443810 H11 H 1.153157890 0.262146390 0.284847810 H12 H 0.837577290 0.615002950 0.615101640 H13 H 0.362481670 0.423470960 0.474624740 H14 H 1.404880010 0.074902180 0.174375850 O1 O 0.697562050 0.554307470 0.759100950 O2 O 0.073564520 0.302735550 0.574587920 O3 O 1.442692950 -0.155082460 0.180234340 N1 N 0.638924720 0.388255400 0.730713620 N2 N 0.194514160 0.209111750 0.599323850 N3 N 1.169533830 -0.116942250 0.318470030 N4 N 0.779395610 0.535963550 0.641007050 N5 N 0.334984440 0.356820490 0.509617680 N6 N 1.310004730 0.030766460 0.228763630 #END data_T2_00146 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 23.9361 _cell_length_b 23.9361 _cell_length_c 17.0043 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384393240 -0.330949740 0.451518740 C2 C 0.325905500 -0.338919130 0.417045520 C3 C 0.291489140 -0.296811820 0.388082870 C4 C 0.239521840 -0.312697080 0.359060980 C5 C 0.151264880 -0.316693120 0.305536780 C6 C 0.382680250 -0.356146220 0.534155960 C7 C 0.396007210 -0.328525450 0.603693760 C8 C 0.391799500 -0.358903250 0.673190710 C9 C 0.391691430 -0.389646390 0.801479460 C10 C 0.423260640 -0.368350910 0.403275440 C11 C 0.470695510 -0.350988530 0.362737320 C12 C 0.500600670 -0.391625640 0.322126710 C13 C 0.563448810 -0.441302820 0.247198450 C14 C 0.353189960 -0.434139190 0.451415180 C15 C 0.308927870 -0.395064660 0.416989190 C16 C 0.256954240 -0.411019230 0.387968210 C17 C 0.222504740 -0.368973110 0.359004460 C18 C 0.365702450 -0.412292080 0.534099700 C19 C 0.361471850 -0.442734040 0.603579030 C20 C 0.374782270 -0.415179390 0.673134400 C21 C 0.406282830 -0.424496820 0.403219060 C22 C 0.436160340 -0.465196490 0.362622760 C23 C 0.483583630 -0.447901570 0.322070170 H1 H 0.397578690 -0.287338540 0.451562080 H2 H 0.304606030 -0.253451640 0.388121630 H3 H 0.409119920 -0.285164010 0.603733480 H4 H 0.483803390 -0.307625590 0.362778430 H5 H 0.194324670 -0.240645930 0.317948460 H6 H 0.414441370 -0.307436480 0.771984090 H7 H 0.571673130 -0.354724390 0.264530070 H8 H 0.340000860 -0.477749270 0.451370980 H9 H 0.243846900 -0.454382300 0.387919630 H10 H 0.348360390 -0.486095870 0.603531410 H11 H 0.423044190 -0.508556940 0.362576900 H12 H 0.144967960 -0.403869430 0.317784590 H13 H 0.365085870 -0.470660420 0.771820620 H14 H 0.522317070 -0.517948230 0.264367610 O1 O 0.107225230 -0.303361170 0.275994370 O2 O 0.396340410 -0.391088170 0.872338840 O3 O 0.602848680 -0.453195980 0.205824900 N1 N 0.195809770 -0.282200680 0.326538140 N2 N 0.401696030 -0.344673330 0.751237930 N3 N 0.548777330 -0.388908430 0.276595710 N4 N 0.169227710 -0.370108390 0.326449830 N5 N 0.375113620 -0.432580980 0.751149770 N6 N 0.522194970 -0.476816180 0.276507320 #END data_T2_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 10.0942 _cell_length_b 17.639 _cell_length_c 12.5435 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812015250 0.926332920 0.679978810 C2 C 0.862994670 0.893428210 0.785086560 C3 C 0.962269780 0.924359470 0.848620220 C4 C 0.994515970 0.885671670 0.941719700 C5 C 1.083319490 0.844655670 1.100631570 C6 C 0.828757990 0.863770160 0.596608980 C7 C 0.899255600 0.869752820 0.501626130 C8 C 0.902702770 0.806113560 0.436171690 C9 C 0.938340840 0.719056000 0.302466620 C10 C 0.662691310 0.937104970 0.694198920 C11 C 0.593562370 1.004756440 0.681317090 C12 C 0.457353330 1.002802390 0.697992430 C13 C 0.235244740 1.029590980 0.715871530 C14 C 0.692709580 0.802472900 0.732555280 C15 C 0.798080140 0.826035890 0.813693340 C16 C 0.830225190 0.787274490 0.906810450 C17 C 0.929450500 0.818122700 0.970393050 C18 C 0.763843220 0.796377340 0.625215920 C19 C 0.767209770 0.732666390 0.559817150 C20 C 0.837637460 0.738564320 0.464844970 C21 C 0.597776390 0.869712170 0.722806010 C22 C 0.461517410 0.867670690 0.739507590 C23 C 0.392287920 0.935253580 0.726665710 H1 H 0.862440430 0.978678920 0.657761110 H2 H 1.012391010 0.976411150 0.826526750 H3 H 0.949385670 0.921802460 0.479536170 H4 H 0.643702940 1.056803630 0.659230870 H5 H 1.149709940 0.944284940 1.025726500 H6 H 1.016969990 0.829300830 0.294999630 H7 H 0.373302660 1.113595100 0.673495580 H8 H 0.642291020 0.750125880 0.754777880 H9 H 0.780078720 0.735230840 0.928904180 H10 H 0.717071990 0.680620740 0.581914300 H11 H 0.411389950 0.815622400 0.761607950 H12 H 0.960993800 0.748365210 1.108891050 H13 H 0.828251590 0.633381310 0.378162450 H14 H 0.184585970 0.917674860 0.756657900 O1 O 1.150325060 0.840656720 1.180470920 O2 O 0.975966220 0.689635690 0.220703910 O3 O 0.130557980 1.063038450 0.717846180 N1 N 1.086580440 0.900255660 1.021585520 N2 N 0.962433370 0.792697500 0.338081040 N3 N 0.360353890 1.058615700 0.692086080 N4 N 0.984942870 0.794738750 1.066375590 N5 N 0.860796540 0.687180350 0.382871340 N6 N 0.258716660 0.953098580 0.736876570 #END data_T2_00148 loop_ _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 23.5401 _cell_length_b 21.4154 _cell_length_c 9.8634 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388080870 0.825104120 0.814525250 C2 C 0.441068140 0.833896920 0.726803330 C3 C 0.481303920 0.788267300 0.697238380 C4 C 0.526677990 0.805631280 0.615107670 C5 C 0.608187340 0.810177940 0.486495610 C6 C 0.391829680 0.874153980 0.926910460 C7 C 0.390661360 0.862382720 1.065651760 C8 C 0.394615630 0.913613500 1.151859500 C9 C 0.399675730 0.980660080 1.333913310 C10 C 0.337573690 0.843907980 0.725897240 C11 C 0.290796720 0.806695840 0.695573100 C12 C 0.249134470 0.832477180 0.612666180 C13 C 0.170007060 0.852553420 0.482597260 C14 C 0.397198150 0.937188210 0.721006730 C15 C 0.446028760 0.894882010 0.675919850 C16 C 0.491394600 0.912319060 0.593734490 C17 C 0.531650130 0.866758130 0.564105800 C18 C 0.396790410 0.935139470 0.876026780 C19 C 0.400752240 0.986435740 0.962146630 C20 C 0.399587890 0.974740530 1.100857840 C21 C 0.342534380 0.904893490 0.675013330 C22 C 0.300887560 0.930748230 0.592068830 C23 C 0.254106570 0.893603910 0.561664410 H1 H 0.384229600 0.777734010 0.854047560 H2 H 0.477467190 0.741167380 0.736529580 H3 H 0.386829110 0.815282470 1.104943570 H4 H 0.286969670 0.759595260 0.734866130 H5 H 0.582762270 0.727528010 0.584223960 H6 H 0.391863420 0.883605270 1.360036430 H7 H 0.181613580 0.766319350 0.580638200 H8 H 0.401053180 0.984557590 0.681482240 H9 H 0.495220440 0.959417620 0.554429610 H10 H 0.404582460 1.033534000 0.922842410 H11 H 0.304722870 0.977846350 0.552766380 H12 H 0.597183700 0.904820870 0.436297780 H13 H 0.406283580 1.060898510 1.212111070 H14 H 0.196034410 0.943612830 0.432714340 O1 O 0.651826520 0.795810640 0.429553910 O2 O 0.401086590 1.000808430 1.448531510 O3 O 0.124942300 0.846758410 0.424831850 N1 N 0.573333510 0.772629340 0.566726850 N2 N 0.394777690 0.918621120 1.292411160 N3 N 0.198105650 0.808921070 0.563412110 N4 N 0.581100360 0.868114400 0.487057840 N5 N 0.402544930 1.014106210 1.212742250 N6 N 0.205872790 0.904406200 0.483742800 #END data_T2_00149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.0302 _cell_length_b 27.5811 _cell_length_c 7.746 _cell_angle_alpha 73.6889 _cell_angle_beta 112.7141 _cell_angle_gamma 52.0282 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450533870 0.268284380 0.540419960 C2 C 0.609854780 0.265386600 0.698912840 C3 C 0.743766090 0.262977810 0.674556420 C4 C 0.877732170 0.260559870 0.837465730 C5 C 1.125011540 0.256082240 1.056419020 C6 C 0.554200670 0.189571160 0.746901330 C7 C 0.641340740 0.123387870 0.762933500 C8 C 0.728495270 0.057189120 0.966220620 C9 C 0.889344760 -0.064986520 1.259657830 C10 C 0.187514290 0.349906960 0.403223440 C11 C -0.033654330 0.418556880 0.130269990 C12 C -0.254876390 0.487226440 0.044500810 C13 C -0.663160580 0.613964510 -0.195541330 C14 C 0.450535620 0.268283660 0.873545620 C15 C 0.609855300 0.265386270 0.880166580 C16 C 0.743767630 0.262977090 1.043250940 C17 C 0.877732650 0.260559600 1.019140770 C18 C 0.554201610 0.189570690 0.928156580 C19 C 0.641342570 0.123387170 1.131632000 C20 C 0.728496420 0.057188560 1.147896680 C21 C 0.187514960 0.349906620 0.584478540 C22 C -0.033652200 0.418555990 0.498966800 C23 C -0.254876090 0.487226200 0.226175340 H1 H 0.450540250 0.268283770 0.399636660 H2 H 0.743738130 0.262986390 0.534550510 H3 H 0.641331460 0.123392470 0.622940880 H4 H -0.033641520 0.418556570 -0.009706770 H5 H 1.068013360 0.257115450 0.763421870 H6 H 0.852235130 -0.036818620 0.949469830 H7 H -0.569048560 0.584762030 -0.382748140 H8 H 0.450542980 0.268282490 1.014337590 H9 H 0.743741280 0.262985260 1.183212940 H10 H 0.641334570 0.123391390 1.271607140 H11 H -0.033638190 0.418555050 0.638958220 H12 H 1.068015450 0.257114450 1.290354300 H13 H 0.852232740 -0.036819110 1.476399770 H14 H -0.569047130 0.584760100 0.144185280 O1 O 1.261566670 0.253609860 1.127168410 O2 O 0.978127510 -0.132447080 1.371509970 O3 O -0.888622860 0.683960760 -0.378267590 N1 N 1.028088660 0.257845360 0.864300010 N2 N 0.826286700 -0.017103330 1.038350770 N3 N -0.503163510 0.564297790 -0.207771480 N4 N 1.028089250 0.257844950 1.148090900 N5 N 0.826288960 -0.017104130 1.322143020 N6 N -0.503161930 0.564297270 0.076020400 #END data_T2_00150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.8071 _cell_length_b 11.8929 _cell_length_c 12.8285 _cell_angle_alpha 90.0 _cell_angle_beta 45.0649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393199660 1.220349270 0.436751440 C2 C 0.359501160 1.280064820 0.478414740 C3 C 0.359317270 1.330176350 0.380880460 C4 C 0.325673910 1.380397450 0.440855350 C5 C 0.278190740 1.473063180 0.482778480 C6 C 0.399857050 1.279420840 0.522825230 C7 C 0.433613940 1.329006910 0.462641390 C8 C 0.433918950 1.378689270 0.559978300 C9 C 0.449089400 1.470343850 0.670850670 C10 C 0.379533410 1.101653050 0.500662450 C11 C 0.396191900 1.001766400 0.421833890 C12 C 0.379392720 0.901941710 0.500518020 C13 C 0.362994400 0.717668140 0.576964070 C14 C 0.333673620 1.220504710 0.717003480 C15 C 0.327113010 1.280149220 0.630900190 C16 C 0.293435420 1.330348220 0.691056120 C17 C 0.293210450 1.380482000 0.593695280 C18 C 0.367468690 1.279505420 0.675311670 C19 C 0.367731340 1.329178870 0.772820260 C20 C 0.401455450 1.378774160 0.712818600 C21 C 0.347145010 1.101737500 0.653148970 C22 C 0.330309720 1.001938530 0.732011080 C23 C 0.346929330 0.902026190 0.653357630 H1 H 0.418356400 1.220286460 0.318308840 H2 H 0.384331010 1.330098790 0.263114750 H3 H 0.458626890 1.328937300 0.344874800 H4 H 0.421204050 1.001706260 0.304066260 H5 H 0.332472480 1.451590770 0.269080470 H6 H 0.488931730 1.449090730 0.441262090 H7 H 0.410106580 0.760028770 0.355303600 H8 H 0.308515800 1.220573080 0.835444900 H9 H 0.268421700 1.330401280 0.808821890 H10 H 0.342716870 1.329239760 0.890585200 H11 H 0.305294520 1.002008920 0.849775320 H12 H 0.238315140 1.451836340 0.712378760 H13 H 0.394774730 1.449334510 0.884561030 H14 H 0.315949660 0.760274350 0.798602750 O1 O 0.260932610 1.524212630 0.463728280 O2 O 0.466432690 1.520916780 0.689879050 O3 O 0.362898360 0.615883090 0.576974780 N1 N 0.315791730 1.436690740 0.376921940 N2 N 0.462139910 1.434366610 0.537976660 N3 N 0.388415430 0.789831600 0.457580230 N4 N 0.265081210 1.436822770 0.615670180 N5 N 0.411429310 1.434499350 0.776724970 N6 N 0.337704740 0.789964010 0.696328740 #END data_T2_00151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0986 _cell_length_b 19.227 _cell_length_c 19.4115 _cell_angle_alpha 147.0188 _cell_angle_beta 59.3577 _cell_angle_gamma 140.5435 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636457380 0.538061300 0.335076060 C2 C 0.648660150 0.571121460 0.281073830 C3 C 0.647974130 0.689615590 0.347747600 C4 C 0.660350800 0.700406460 0.281261110 C5 C 0.677449950 0.767319760 0.216676950 C6 C 0.465326060 0.325267580 0.223439260 C7 C 0.310426660 0.236977760 0.241632770 C8 C 0.168571840 0.040943380 0.126658550 C9 C -0.098944590 -0.273830650 -0.027400050 C10 C 0.811324420 0.586762370 0.338712230 C11 C 0.947394530 0.718402680 0.453843710 C12 C 1.096585860 0.742363200 0.435834040 C13 C 1.366226580 0.833616840 0.460733380 C14 C 0.659727270 0.346425500 0.098163540 C15 C 0.661321430 0.466852190 0.152169540 C16 C 0.673728830 0.477518140 0.085539060 C17 C 0.673041650 0.595894890 0.152057180 C18 C 0.477987130 0.220997460 0.094534030 C19 C 0.336181690 0.024878260 -0.020578510 C20 C 0.181262100 -0.063568850 -0.002545860 C21 C 0.823985830 0.482492430 0.209807010 C22 C 0.973148980 0.506303990 0.191633750 C23 C 1.109276740 0.637851880 0.306630410 H1 H 0.626621300 0.619052830 0.435201000 H2 H 0.638212950 0.770152700 0.447307370 H3 H 0.300657720 0.317513480 0.341189810 H4 H 0.937615900 0.798936250 0.553397450 H5 H 0.656568680 0.891416710 0.404045510 H6 H -0.054212380 -0.061757410 0.180596060 H7 H 1.287157150 0.952131970 0.627483170 H8 H 0.669560300 0.265436200 -0.001962570 H9 H 0.683524780 0.396999840 -0.014008880 H10 H 0.345969940 -0.055641480 -0.120129150 H11 H 0.982926970 0.425781180 0.092079430 H12 H 0.693376950 0.588290320 0.029301130 H13 H -0.017403320 -0.364884920 -0.194148200 H14 H 1.323963200 0.649002370 0.252737800 O1 O 0.683389020 0.833129150 0.216686860 O2 O -0.250163200 -0.418800330 -0.076795280 O3 O 1.511644510 0.912890780 0.510163940 N1 N 0.663341560 0.802260960 0.317589290 N2 N -0.001526360 -0.089326380 0.108572930 N3 N 1.253132460 0.859003370 0.526572500 N4 N 0.683165740 0.639005520 0.115762370 N5 N 0.018297030 -0.252582130 -0.093254350 N6 N 1.272956480 0.695747880 0.324745230 #END data_T2_00152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.1945 _cell_length_b 27.7581 _cell_length_c 10.1627 _cell_angle_alpha 90.0 _cell_angle_beta 80.3814 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810260850 0.609016330 0.650336390 C2 C 0.908197730 0.574263430 0.713078170 C3 C 0.885674340 0.524921280 0.730183210 C4 C 0.987801430 0.499470890 0.789629810 C5 C 1.121851880 0.442066910 0.880887790 C6 C 0.763183100 0.648223770 0.754533530 C7 C 0.618690320 0.661082750 0.806521900 C8 C 0.598826280 0.697850480 0.900846270 C9 C 0.507742290 0.755273760 1.056452450 C10 C 0.911071840 0.633642890 0.534871440 C11 C 0.890963260 0.634224640 0.402151410 C12 C 0.995518730 0.658708090 0.311722300 C13 C 1.134067120 0.693457230 0.126348690 C14 C 1.032037450 0.651541450 0.725634150 C15 C 1.028866570 0.597401470 0.754047600 C16 C 1.131130940 0.571987030 0.813520640 C17 C 1.108750860 0.522662690 0.830694440 C18 C 0.883852620 0.671361950 0.795503430 C19 C 0.864149600 0.708148900 0.889860270 C20 C 0.719775720 0.721042350 0.941911380 C21 C 1.031741600 0.656781060 0.575841200 C22 C 1.136420960 0.681290570 0.485489550 C23 C 1.116467930 0.681899860 0.352786750 H1 H 0.716532910 0.591042700 0.618516170 H2 H 0.792485660 0.507053320 0.698528430 H3 H 0.525501100 0.643212350 0.774875190 H4 H 0.797772980 0.616351460 0.370514350 H5 H 0.929492630 0.424337860 0.805032980 H6 H 0.367274240 0.711082780 0.965752220 H7 H 0.940687970 0.654478830 0.114251110 H8 H 1.125766900 0.669512410 0.757459450 H9 H 1.224329840 0.589858150 0.845148100 H10 H 0.957347930 0.726017660 0.921495670 H11 H 1.229617960 0.699156820 0.517134830 H12 H 1.280295430 0.491603500 0.924137500 H13 H 0.718076560 0.778349400 1.084855210 H14 H 1.291489250 0.721745420 0.233356230 O1 O 1.162483140 0.403962900 0.919944550 O2 O 0.424047270 0.780587270 1.131026370 O3 O 1.177196460 0.706236110 0.012637010 N1 N 0.998560400 0.450992080 0.821087460 N2 N 0.472668980 0.719204580 0.971436430 N3 N 1.009003630 0.666271090 0.174966250 N4 N 1.187493160 0.487219560 0.885233630 N5 N 0.661601700 0.755431890 1.035583370 N6 N 1.197936760 0.702498440 0.239112870 #END data_T2_00153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.1183 _cell_length_b 24.144 _cell_length_c 37.516 _cell_angle_alpha 90.0 _cell_angle_beta 164.4288 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281061340 0.876407450 0.764297260 C2 C 0.232976900 0.937764880 0.728654780 C3 C 0.371306940 0.981436280 0.818378580 C4 C 0.297254630 1.034535460 0.765885800 C5 C 0.253299500 1.128424690 0.731097660 C6 C 0.125688100 0.855841030 0.695797590 C7 C 0.173780740 0.830616110 0.757889180 C8 C 0.009469270 0.814798920 0.677753940 C9 C -0.201052840 0.781495680 0.591952410 C10 C 0.226111480 0.847068640 0.695395060 C11 C 0.358667270 0.814486840 0.757155090 C12 C 0.278846010 0.791315380 0.676691260 C13 C 0.224260870 0.744442070 0.590283900 C14 C -0.096822010 0.893158190 0.511252350 C15 C 0.027370150 0.946878870 0.590972750 C16 C -0.046924480 0.999975490 0.538315040 C17 C 0.091169950 1.043670660 0.627883690 C18 C -0.079920030 0.864955110 0.558114690 C19 C -0.244454990 0.849155640 0.477822730 C20 C -0.196616040 0.823934170 0.539751550 C21 C 0.020503310 0.856182740 0.557712070 C22 C -0.059566270 0.833026220 0.477090200 C23 C 0.072761780 0.800450520 0.538689440 H1 H 0.440765640 0.869330060 0.871241510 H2 H 0.530101800 0.974393810 0.924710350 H3 H 0.332575600 0.823577470 0.864222340 H4 H 0.517462020 0.807452530 0.863489920 H5 H 0.538545790 1.094588880 0.923343120 H6 H 0.122585140 0.776969390 0.795953540 H7 H 0.511969720 0.743060740 0.794431090 H8 H -0.256524920 0.900239320 0.404309490 H9 H -0.205713000 1.007011030 0.431980930 H10 H -0.403243550 0.856194900 0.371489990 H11 H -0.218355550 0.840069600 0.370758830 H12 H -0.059184110 1.121084810 0.523080620 H13 H -0.475145630 0.803464040 0.395690360 H14 H -0.085761930 0.769555710 0.394167900 O1 O 0.285929370 1.177751020 0.749991040 O2 O -0.260407850 0.760572880 0.582670880 O3 O 0.251030050 0.716042760 0.580674220 N1 N 0.391109870 1.086285980 0.825475380 N2 N 0.002026290 0.789196390 0.706319430 N3 N 0.366230690 0.757464780 0.704889880 N4 N 0.069189020 1.100555860 0.609904990 N5 N -0.319894750 0.803466580 0.490749050 N6 N 0.044309510 0.771734950 0.489319290 #END data_T2_00154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.8269 _cell_length_b 12.614 _cell_length_c 25.6009 _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 0.432170550 0.921554050 0.687143720 C2 C 0.431031730 1.007117180 0.644808430 C3 C 0.468609930 1.105256830 0.647484920 C4 C 0.460422630 1.172289750 0.604669950 C5 C 0.465280330 1.309603340 0.545514670 C6 C 0.345193940 0.898269400 0.700201240 C7 C 0.310572750 0.904876260 0.749466130 C8 C 0.230173560 0.880344200 0.753249160 C9 C 0.101770150 0.848659730 0.780092040 C10 C 0.464613170 0.821386980 0.661073190 C11 C 0.530423330 0.763373930 0.677424740 C12 C 0.550483630 0.674213230 0.648284310 C13 C 0.607489650 0.523254660 0.614362000 C14 C 0.350747000 0.866162380 0.606209800 C15 C 0.386729100 0.976978320 0.600772240 C16 C 0.378492500 1.043950630 0.557909370 C17 C 0.416017050 1.142080840 0.560531360 C18 C 0.300890930 0.868130460 0.656164780 C19 C 0.220454420 0.843569610 0.659889580 C20 C 0.185767690 0.850135380 0.709110530 C21 C 0.420310250 0.791247990 0.617036650 C22 C 0.440305340 0.702067620 0.587848770 C23 C 0.506078170 0.644004300 0.604145800 H1 H 0.466582270 0.944967650 0.721347980 H2 H 0.502830340 1.128523950 0.681493790 H3 H 0.344791430 0.928151370 0.783474420 H4 H 0.564639760 0.786658290 0.711432520 H5 H 0.523440860 1.318281020 0.618072470 H6 H 0.190648640 0.896275400 0.832829460 H7 H 0.653640230 0.598390090 0.681097290 H8 H 0.316335190 0.842755760 0.572004420 H9 H 0.344282510 1.020665340 0.523898980 H10 H 0.186242690 0.820292120 0.625878660 H11 H 0.406091060 0.678799060 0.553837420 H12 H 0.394646430 1.230663100 0.490052470 H13 H 0.061854080 0.808655060 0.704809840 H14 H 0.524844660 0.510770770 0.553077880 O1 O 0.480224170 1.393773450 0.525034480 O2 O 0.043126100 0.839484560 0.807104490 O3 O 0.651239440 0.448242140 0.607810830 N1 N 0.489364540 1.273464220 0.594519880 N2 N 0.178072510 0.878740900 0.795399250 N3 N 0.611130920 0.600086140 0.653481610 N4 N 0.419999470 1.226275400 0.525571850 N5 N 0.108707210 0.831552730 0.726451180 N6 N 0.541765760 0.552897760 0.584533400 #END data_T2_00155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.4311 _cell_length_b 28.1986 _cell_length_c 11.7968 _cell_angle_alpha 90.0 _cell_angle_beta 34.8292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296291680 0.861109750 0.762064670 C2 C 0.238127990 0.884307730 0.959586940 C3 C 0.263374820 0.894483200 1.023984880 C4 C 0.200511560 0.915763150 1.209232280 C5 C 0.122951580 0.950181510 1.498392580 C6 C 0.245965170 0.817139580 0.814371810 C7 C 0.277798490 0.770820260 0.756659200 C8 C 0.221525940 0.735595280 0.819751890 C9 C 0.156136660 0.665735900 0.883447100 C10 C 0.297590590 0.895397870 0.659208560 C11 C 0.372829900 0.914896410 0.471064340 C12 C 0.359973690 0.945507950 0.403702180 C13 C 0.374712430 0.997157910 0.226637090 C14 C 0.139536930 0.880866830 0.977011370 C15 C 0.152837630 0.895057560 1.076539340 C16 C 0.089882800 0.916349840 1.261882030 C17 C 0.115022920 0.926538010 1.326456580 C18 C 0.160674220 0.827889430 0.931325170 C19 C 0.104304620 0.792687160 0.994559110 C20 C 0.136037020 0.746370030 0.936976750 C21 C 0.212299610 0.906147810 0.776161930 C22 C 0.199336950 0.936763090 0.708962990 C23 C 0.274485260 0.956282800 0.520926100 H1 H 0.362539420 0.852760090 0.671228120 H2 H 0.329249160 0.886183950 0.933645370 H3 H 0.343670230 0.762520320 0.666332660 H4 H 0.438698580 0.906595510 0.380752840 H5 H 0.254952510 0.927864760 1.275253310 H6 H 0.285337090 0.667454930 0.712251820 H7 H 0.485438110 0.970877170 0.110977040 H8 H 0.073287270 0.889216890 1.067858870 H9 H 0.024016090 0.924655160 1.352190060 H10 H 0.038435320 0.800991780 1.084879870 H11 H 0.133464500 0.945066550 0.799298570 H12 H 0.007000420 0.959116230 1.615252170 H13 H 0.037385500 0.698706210 1.052247150 H14 H 0.237485920 1.002127840 0.450974370 O1 O 0.103725230 0.966213470 1.625708720 O2 O 0.143637280 0.624183360 0.886223540 O3 O 0.406455300 1.022712110 0.096503180 N1 N 0.203367770 0.930393320 1.316480710 N2 N 0.231784180 0.686808670 0.789881210 N3 N 0.418956180 0.970612210 0.227435470 N4 N 0.069827680 0.947224530 1.499594370 N5 N 0.098243790 0.703639790 0.972996050 N6 N 0.285415770 0.987443480 0.410550180 #END data_T2_00156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.2293 _cell_length_b 10.5736 _cell_length_c 18.0177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108807600 0.654210650 0.916771690 C2 C 0.069466610 0.719645360 0.960749190 C3 C 0.021685920 0.722709080 0.941792100 C4 C -0.008642830 0.787491520 0.989315020 C5 C -0.072239010 0.880134020 1.047991640 C6 C 0.145702690 0.756198680 0.899911650 C7 C 0.162036890 0.790020840 0.829784340 C8 C 0.195840560 0.885557150 0.826128770 C9 C 0.250604910 1.034938780 0.790356040 C10 C 0.132500010 0.561843460 0.970546110 C11 C 0.137715230 0.432237300 0.959825110 C12 C 0.160393110 0.364305200 1.015592210 C13 C 0.194621280 0.211990730 1.089491470 C14 C 0.139875730 0.763989140 1.035054630 C15 C 0.086370890 0.779375810 1.025107040 C16 C 0.056071360 0.844208900 1.072704600 C17 C 0.008300730 0.847360790 1.053822550 C18 C 0.162607060 0.815929690 0.964269880 C19 C 0.196422590 0.911521990 0.960698250 C20 C 0.212784170 0.945426880 0.890636310 C21 C 0.149404360 0.621574370 1.034904460 C22 C 0.172100800 0.553737980 1.090738190 C23 C 0.177336640 0.424174270 1.080099600 H1 H 0.095675940 0.607817660 0.866782350 H2 H 0.008632520 0.676566600 0.892090610 H3 H 0.148980890 0.743885480 0.780082240 H4 H 0.124656310 0.386110490 0.910122110 H5 H -0.080199640 0.778856790 0.948352660 H6 H 0.215368260 0.920571510 0.712487340 H7 H 0.164103840 0.167170500 0.986350830 H8 H 0.153004590 0.810386620 1.085044360 H9 H 0.069128280 0.890327220 1.122411550 H10 H 0.209476980 0.957647330 1.010404580 H11 H 0.185152510 0.599872090 1.140443520 H12 H -0.031056490 0.952502420 1.135450800 H13 H 0.264512420 1.094215810 0.899585380 H14 H 0.213247950 0.340816700 1.173448360 O1 O -0.112037310 0.914763120 1.062583360 O2 O 0.276175680 1.100885210 0.752790770 O3 O 0.208837460 0.111343650 1.112495600 N1 N -0.057231320 0.808789820 0.987257790 N2 N 0.219233770 0.941360610 0.766631890 N3 N 0.171295180 0.236650460 1.022787790 N4 N -0.030764110 0.902310360 1.088023720 N5 N 0.245700800 1.034881860 0.867397770 N6 N 0.197762230 0.330171440 1.123553890 #END data_T2_00157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6233 _cell_length_b 19.1209 _cell_length_c 23.2106 _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 0.430703570 0.664800630 0.896579340 C2 C 0.526472590 0.646162150 0.874967770 C3 C 0.556973380 0.579565830 0.860257660 C4 C 0.646930690 0.573468820 0.841412630 C5 C 0.787009040 0.535797050 0.808447670 C6 C 0.444063120 0.701520400 0.954524180 C7 C 0.405262850 0.681477930 1.006729180 C8 C 0.425896700 0.721950420 1.054810890 C9 C 0.438026180 0.770227240 1.145355920 C10 C 0.393888150 0.720345780 0.855207610 C11 C 0.312918760 0.716119680 0.823885420 C12 C 0.291377690 0.772408650 0.788416480 C13 C 0.225672780 0.849874470 0.724758810 C14 C 0.536457740 0.772461640 0.889221280 C15 C 0.584013390 0.704740700 0.870964240 C16 C 0.674019230 0.698722280 0.852113920 C17 C 0.704605290 0.632183540 0.837399760 C18 C 0.501604380 0.760099280 0.950520710 C19 C 0.522310070 0.800635560 0.998585320 C20 C 0.483571530 0.780665230 1.050798170 C21 C 0.451429430 0.778924690 0.851204040 C22 C 0.429965320 0.835276650 0.815741730 C23 C 0.349052110 0.831123270 0.784403600 H1 H 0.386011640 0.619298710 0.899688920 H2 H 0.512527580 0.534328480 0.863345670 H3 H 0.360822740 0.636237430 1.009818290 H4 H 0.268485160 0.670875510 0.826976020 H5 H 0.677728760 0.466098450 0.821402350 H6 H 0.358226470 0.680724040 1.129841310 H7 H 0.163833960 0.753630870 0.744778760 H8 H 0.581154710 0.817960650 0.886111440 H9 H 0.718452370 0.743966080 0.849017820 H10 H 0.566748790 0.845876290 0.995490310 H11 H 0.474410410 0.880513940 0.812648480 H12 H 0.845008850 0.636395040 0.809763430 H13 H 0.525504930 0.851021710 1.118202550 H14 H 0.331113170 0.923928260 0.733140810 O1 O 0.848439980 0.498781440 0.791351200 O2 O 0.428786110 0.780682960 1.196463770 O3 O 0.173471770 0.876436340 0.690705300 N1 N 0.698367240 0.516206860 0.823708770 N2 N 0.399519950 0.716958770 1.112219930 N3 N 0.217674740 0.785163860 0.752053780 N4 N 0.788459540 0.607923980 0.817440330 N5 N 0.489612760 0.808675700 1.105951620 N6 N 0.307767530 0.876880900 0.745785300 #END data_T2_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 12.6721 _cell_length_b 23.2049 _cell_length_c 21.3464 _cell_angle_alpha 90.0 _cell_angle_beta 152.5953 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076037910 0.658583740 0.892757710 C2 C 0.196145420 0.603741600 0.978505100 C3 C 0.422635110 0.599704400 1.117916010 C4 C 0.500041080 0.545663290 1.177389300 C5 C 0.708018720 0.467751320 1.322057470 C6 C -0.014050670 0.645395550 0.779524030 C7 C 0.035677690 0.676387110 0.751590260 C8 C -0.063739350 0.657385400 0.643673160 C9 C -0.182112650 0.644144890 0.479413210 C10 C -0.135445640 0.665786760 0.822952210 C11 C -0.187741720 0.713913880 0.831580330 C12 C -0.389194000 0.712049890 0.760244990 C13 C -0.695875460 0.730436900 0.663506360 C14 C -0.189298600 0.569630690 0.750487530 C15 C 0.051775180 0.555342220 0.901095540 C16 C 0.128967300 0.501253520 0.960454960 C17 C 0.355335250 0.497151390 1.099799850 C18 C -0.158421630 0.596995810 0.702114020 C19 C -0.257992870 0.577935130 0.594127800 C20 C -0.208445240 0.608873340 0.566083510 C21 C -0.279816730 0.617387000 0.745542220 C22 C -0.481410630 0.615462470 0.674118610 C23 C -0.533899640 0.663538120 0.682655640 H1 H 0.188182730 0.696176440 0.952888520 H2 H 0.534117230 0.637086630 1.177695690 H3 H 0.147174010 0.713766670 0.811376320 H4 H -0.076228900 0.751290430 0.891373590 H5 H 0.853257370 0.550470840 1.392291620 H6 H 0.038321080 0.711963180 0.620840160 H7 H -0.431986390 0.790955210 0.789406490 H8 H -0.301430780 0.532035590 0.690363770 H9 H 0.017453810 0.463877010 0.900667350 H10 H -0.369492470 0.540556020 0.534346400 H11 H -0.592894500 0.578080380 0.614343700 H12 H 0.433551790 0.409766370 1.167250690 H13 H -0.381389020 0.571259450 0.395796630 H14 H -0.851694840 0.650251150 0.564362980 O1 O 0.862826180 0.438120680 1.423371720 O2 O -0.207561010 0.650234240 0.410111100 O3 O -0.825259320 0.753981480 0.631526900 N1 N 0.711177620 0.526668770 1.310764780 N2 N -0.051076040 0.677721420 0.589172140 N3 N -0.491028390 0.751616260 0.746811520 N4 N 0.485135380 0.450889290 1.189563790 N5 N -0.277117220 0.601941690 0.467971560 N6 N -0.717070040 0.675836500 0.625610860 #END data_T2_00159 loop_ _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 18.4614 _cell_length_b 7.299 _cell_length_c 19.1035 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.563771660 0.073235970 0.061606160 C2 C 0.630064440 0.153821900 0.098476100 C3 C 0.685822410 0.054361910 0.129461360 C4 C 0.741591800 0.153597680 0.160460500 C5 C 0.844512150 0.249998000 0.217682360 C6 C 0.497577670 0.153821270 0.098643550 C7 C 0.441909710 0.054360330 0.129779680 C8 C 0.386226340 0.153598450 0.160921580 C9 C 0.283456870 0.249998510 0.218396330 C10 C 0.563675450 0.153821540 -0.012310610 C11 C 0.563615620 0.054361920 -0.074468330 C12 C 0.563560300 0.153599580 -0.136641770 C13 C 0.563461760 0.249999510 -0.251388490 C14 C 0.563771750 0.426761710 0.061606380 C15 C 0.630064400 0.346175620 0.098476110 C16 C 0.685822490 0.445634990 0.129461500 C17 C 0.741591810 0.346398580 0.160460500 C18 C 0.497577610 0.346176210 0.098643680 C19 C 0.441909910 0.445637520 0.129779880 C20 C 0.386226250 0.346399760 0.160921770 C21 C 0.563675470 0.346176620 -0.012310560 C22 C 0.563615690 0.445636910 -0.074468030 C23 C 0.563560290 0.346400070 -0.136641820 H1 H 0.563773430 -0.076173440 0.061607840 H2 H 0.685822120 -0.094194510 0.129453630 H3 H 0.441912010 -0.094196080 0.129776910 H4 H 0.563620690 -0.094194640 -0.074465230 H5 H 0.820790210 -0.029602640 0.204492680 H6 H 0.307139160 -0.029602330 0.205139810 H7 H 0.563500460 -0.029601020 -0.224940390 H8 H 0.563773500 0.576171110 0.061608140 H9 H 0.685822610 0.594191410 0.129453960 H10 H 0.441912550 0.594193940 0.129777210 H11 H 0.563620710 0.594193470 -0.074464790 H12 H 0.820790300 0.529598800 0.204492850 H13 H 0.307137970 0.529599390 0.205138870 H14 H 0.563498940 0.529600840 -0.224940210 O1 O 0.901348240 0.249998100 0.249281990 O2 O 0.226697420 0.249998770 0.250124360 O3 O 0.563420200 0.250000000 -0.314755310 N1 N 0.804183170 0.099412960 0.195252570 N2 N 0.323726400 0.099413500 0.195866820 N3 N 0.563498820 0.099414460 -0.206421660 N4 N 0.804183170 0.400583450 0.195252530 N5 N 0.323726570 0.400584130 0.195867210 N6 N 0.563499070 0.400585370 -0.206421460 #END data_T2_00160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.4159 _cell_length_b 8.0001 _cell_length_c 19.8471 _cell_angle_alpha 90.0 _cell_angle_beta 102.3074 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353066250 0.413201230 0.719633080 C2 C 0.369941610 0.309535120 0.785090170 C3 C 0.366990550 0.356636530 0.851568510 C4 C 0.384396760 0.244164610 0.904473730 C5 C 0.407643870 0.106267160 1.008048970 C6 C 0.396879890 0.432178730 0.686899410 C7 C 0.416590820 0.582434050 0.670801900 C8 C 0.456659920 0.573133260 0.641106350 C9 C 0.521725380 0.625638930 0.592233150 C10 C 0.317132860 0.303728500 0.670371060 C11 C 0.269783720 0.345949160 0.640398880 C12 C 0.242775720 0.228583720 0.596830870 C13 C 0.184043740 0.081641940 0.522358200 C14 C 0.389275990 0.129287190 0.695453920 C15 C 0.389643330 0.155057230 0.771934120 C16 C 0.407066500 0.042407840 0.824807550 C17 C 0.404144250 0.089327520 0.891287140 C18 C 0.416581810 0.277699930 0.673743340 C19 C 0.456667200 0.268201970 0.644040800 C20 C 0.476407600 0.418296060 0.627919770 C21 C 0.336834710 0.149249460 0.657215000 C22 C 0.309859960 0.031719030 0.613637900 C23 C 0.262523150 0.073746960 0.583644260 H1 H 0.337763750 0.533190290 0.729854240 H2 H 0.351770210 0.475936760 0.861724240 H3 H 0.401372900 0.701734880 0.680962460 H4 H 0.254568750 0.465251120 0.650564980 H5 H 0.375923140 0.344751790 1.001779270 H6 H 0.480361860 0.820237390 0.621092370 H7 H 0.171215610 0.322196990 0.557138930 H8 H 0.404579840 0.009296960 0.685237410 H9 H 0.422277760 -0.076901490 0.814642690 H10 H 0.471880850 0.148893260 0.633880670 H11 H 0.325076680 -0.087588390 0.603483000 H12 H 0.433199040 -0.104339020 0.963532890 H13 H 0.537637380 0.371146870 0.582844370 H14 H 0.228491880 -0.126892650 0.518891340 O1 O 0.415028980 0.072868390 1.068887620 O2 O 0.552198650 0.697386290 0.568873010 O3 O 0.146154920 0.043236450 0.484882520 N1 N 0.386975450 0.250894850 0.975174580 N2 N 0.484670260 0.695657800 0.619094540 N3 N 0.195505610 0.229822060 0.559256810 N4 N 0.417822590 0.009026870 0.954576010 N5 N 0.515517650 0.453789820 0.598496340 N6 N 0.226352890 -0.012046340 0.538658570 #END data_T2_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 17.7522 _cell_length_b 21.6749 _cell_length_c 14.61 _cell_angle_alpha 90.0 _cell_angle_beta 29.9317 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103054960 0.906922830 0.095789940 C2 C 0.040025630 0.972626420 0.161449240 C3 C 0.105444860 1.023383190 0.049767770 C4 C 0.030134010 1.079490640 0.136387320 C5 C -0.047401810 1.180714120 0.209673380 C6 C 0.119313060 0.888924320 0.179429270 C7 C 0.251425220 0.869290620 0.082867650 C8 C 0.242813570 0.854985940 0.184615230 C9 C 0.288367010 0.826255180 0.285817650 C10 C -0.021419980 0.865705420 0.187773450 C11 C -0.007660030 0.826568120 0.098224770 C12 C -0.134654120 0.792759850 0.206984180 C13 C -0.307588900 0.728036390 0.321127600 C14 C -0.147346690 0.916415790 0.448619880 C15 C -0.096218200 0.977791430 0.353424410 C16 C -0.171693230 1.033889680 0.440270800 C17 C -0.106426610 1.084667680 0.328808790 C18 C -0.016931530 0.894089420 0.371405650 C19 C -0.025715800 0.879797340 0.473374740 C20 C 0.106252890 0.860163050 0.377037090 C21 C -0.157664800 0.870870530 0.379749970 C22 C -0.284799340 0.837074760 0.488729690 C23 C -0.271214480 0.797936840 0.399405240 H1 H 0.208881920 0.902913030 -0.053325940 H2 H 0.210660290 1.019389490 -0.098495040 H3 H 0.356643630 0.865301440 -0.065396300 H4 H 0.097562170 0.822584150 -0.050040600 H5 H 0.152771600 1.150471750 -0.064093070 H6 H 0.460165060 0.825957630 0.005618560 H7 H -0.085435770 0.736053550 0.037941710 H8 H -0.253172600 0.920429830 0.597734750 H9 H -0.276922500 1.037874350 0.588536030 H10 H -0.130942120 0.883786440 0.621638860 H11 H -0.390021790 0.841068830 0.636992700 H12 H -0.243309900 1.165487430 0.494007840 H13 H 0.064083120 0.840971870 0.563720080 H14 H -0.481516600 0.751068240 0.596043230 O1 O -0.052513330 1.235183580 0.197013790 O2 O 0.351223030 0.808948680 0.288577390 O3 O -0.365390670 0.690872700 0.331029630 N1 N 0.062877200 1.138016440 0.068368780 N2 N 0.350413590 0.834479020 0.133574190 N3 N -0.159916740 0.750370090 0.163811470 N4 N -0.150441470 1.146103360 0.368946570 N5 N 0.137095110 0.842566310 0.434152040 N6 N -0.373235660 0.758457330 0.464389600 #END data_T2_00162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3317 _cell_length_b 21.5809 _cell_length_c 16.8023 _cell_angle_alpha 90.0 _cell_angle_beta 72.2471 _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 0.713396680 0.816085770 0.156996400 C2 C 0.757140710 0.747667820 0.166524700 C3 C 0.629061820 0.698708230 0.174982750 C4 C 0.696879480 0.639544850 0.182890070 C5 C 0.736502300 0.534804290 0.197742900 C6 C 0.761454590 0.850243400 0.227834540 C7 C 0.636994300 0.887549870 0.287867270 C8 C 0.708442080 0.914676020 0.347352750 C9 C 0.754769490 0.969189670 0.457383270 C10 C 0.859969980 0.837948960 0.075936290 C11 C 0.818344650 0.864893820 0.008233750 C12 C 0.972644470 0.881650540 -0.060048710 C13 C 1.171883010 0.917022930 -0.185827060 C14 C 1.061964910 0.797955120 0.155999060 C15 C 0.946797140 0.737803050 0.165981970 C16 C 1.014848130 0.678641780 0.173878820 C17 C 0.886976830 0.629657090 0.182346030 C18 C 0.951112130 0.840378510 0.227291950 C19 C 1.022784610 0.867483080 0.286763330 C20 C 0.898539670 0.904788260 0.346808980 C21 C 1.049627730 0.828084020 0.075393570 C22 C 1.204132710 0.844827200 0.007130000 C23 C 1.162741460 0.871762840 -0.060592780 H1 H 0.566080770 0.823746230 0.157419030 H2 H 0.482595540 0.706329840 0.175393620 H3 H 0.490523460 0.895167740 0.288282360 H4 H 0.671868230 0.872507490 0.008653990 H5 H 0.473597970 0.572145760 0.195044980 H6 H 0.490327520 0.969831690 0.432740880 H7 H 0.872187660 0.922057260 -0.156117390 H8 H 1.209277570 0.790290730 0.155578600 H9 H 1.161328260 0.671025630 0.173451340 H10 H 1.169260240 0.859863290 0.286340020 H11 H 1.350603030 0.837203500 0.006712050 H12 H 1.024957850 0.543467110 0.193467240 H13 H 1.041688730 0.941154420 0.431162510 H14 H 1.423548000 0.893379830 -0.157694390 O1 O 0.705894610 0.479693260 0.206095120 O2 O 0.727875050 1.002033280 0.518286580 O3 O 1.229420290 0.939276860 -0.255141610 N1 N 0.609754100 0.581634660 0.192232870 N2 N 0.625394650 0.953617310 0.414577650 N3 N 0.982579550 0.908947770 -0.136218130 N4 N 0.906701490 0.566189220 0.191383010 N5 N 0.922341750 0.938171580 0.413728190 N6 N 1.279527110 0.893502010 -0.137067850 #END data_T2_00163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 27.4213 _cell_length_b 12.5113 _cell_length_c 27.9365 _cell_angle_alpha 20.8814 _cell_angle_beta 156.346 _cell_angle_gamma 148.9564 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402721330 0.055598730 0.268936120 C2 C 0.406433120 0.089115270 0.203774190 C3 C 0.508013060 0.049778010 0.282600260 C4 C 0.492609080 0.090587450 0.202684360 C5 C 0.515263860 0.130976460 0.124477490 C6 C 0.355372690 0.353337650 0.121271920 C7 C 0.414016280 0.536256560 0.130699620 C8 C 0.355658000 0.799347540 -0.018624680 C9 C 0.299034580 1.249924770 -0.224911430 C10 C 0.303999050 -0.178213290 0.288640920 C11 C 0.319457320 -0.442300860 0.438816290 C12 C 0.217907590 -0.626334100 0.430277880 C13 C 0.081571960 -1.000971980 0.483825910 C14 C 0.194555080 0.198150160 -0.013487250 C15 C 0.293169530 0.166677460 0.050107420 C16 C 0.277619990 0.207549910 -0.029978470 C17 C 0.379082180 0.168329770 0.048660390 C18 C 0.242108460 0.430900780 -0.032395980 C19 C 0.183620880 0.694030080 -0.181882370 C20 C 0.242130970 0.877090950 -0.172649260 C21 C 0.190734710 -0.100650590 0.134973050 C22 C 0.089063230 -0.284527600 0.126235840 C23 C 0.104380900 -0.548592070 0.276254290 H1 H 0.490699870 -0.004644490 0.388294860 H2 H 0.595482020 -0.010151070 0.401287000 H3 H 0.501489670 0.476340140 0.249382350 H4 H 0.406935930 -0.502201650 0.557494150 H5 H 0.661595570 0.017881770 0.348119920 H6 H 0.463631330 1.042265230 0.028258840 H7 H 0.264555990 -1.018435900 0.677109130 H8 H 0.106580270 0.258398770 -0.132847730 H9 H 0.190140390 0.267424330 -0.148647950 H10 H 0.096145620 0.753917030 -0.300555830 H11 H 0.001592900 -0.224624030 0.007557030 H12 H 0.332321320 0.243366870 -0.098612750 H13 H 0.134355660 1.267748960 -0.418473570 H14 H -0.064719130 -0.792947420 0.230375130 O1 O 0.559121060 0.131813960 0.123817740 O2 O 0.299101100 1.477254860 -0.296292780 O3 O 0.037634170 -1.229350210 0.555932710 N1 N 0.572807810 0.069634450 0.245253140 N2 N 0.387642880 1.027850250 -0.053947540 N3 N 0.201423100 -0.899643250 0.552960130 N4 N 0.395469650 0.191074090 0.004655370 N5 N 0.210305020 1.149291230 -0.294545820 N6 N 0.024084970 -0.778203080 0.312361910 #END data_T2_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 17.3738 _cell_length_b 21.765 _cell_length_c 9.7637 _cell_angle_alpha 90.0 _cell_angle_beta 139.3601 _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 0.740996260 0.822235750 0.074817950 C2 C 0.843159290 0.846143110 0.300437550 C3 C 0.950455600 0.816455130 0.467136520 C4 C 1.032379310 0.845937400 0.661231050 C5 C 1.194654120 0.874510470 1.007518130 C6 C 0.632800710 0.820448610 0.022568730 C7 C 0.563180200 0.769147010 -0.044409060 C8 C 0.468142530 0.777014320 -0.084063760 C9 C 0.303827610 0.765698570 -0.169190990 C10 C 0.716134420 0.872116130 -0.065297280 C11 C 0.716632670 0.864264570 -0.206090500 C12 C 0.691741400 0.915592770 -0.319562890 C13 C 0.656894900 0.984488940 -0.540917350 C14 C 0.695815710 0.927518040 0.123468540 C15 C 0.818576330 0.903427340 0.326907970 C16 C 0.900450870 0.932978840 0.520981440 C17 C 1.007739280 0.903354810 0.687763070 C18 C 0.608217580 0.877733160 0.049039530 C19 C 0.513175160 0.885671960 0.009436840 C20 C 0.443502320 0.834431760 -0.057531480 C21 C 0.691551410 0.929400760 -0.038826480 C22 C 0.666627720 0.980788810 -0.152244980 C23 C 0.667101390 0.973010080 -0.293031060 H1 H 0.760093990 0.777740370 0.054264370 H2 H 0.969439210 0.772216660 0.446676760 H3 H 0.582168880 0.724907320 -0.064853290 H4 H 0.735626900 0.820023310 -0.226516920 H5 H 1.190145000 0.791275010 0.892282380 H6 H 0.374584230 0.691659000 -0.185018520 H7 H 0.697845530 0.891962220 -0.525282660 H8 H 0.676724260 0.972012900 0.144036570 H9 H 0.881464030 0.977222610 0.541409720 H10 H 0.494193270 0.929914510 0.029880300 H11 H 0.647650710 1.025029790 -0.131784450 H12 H 1.118678970 0.957808930 0.969236620 H13 H 0.303115940 0.858193150 -0.108069210 H14 H 0.626376910 1.058495950 -0.448331730 O1 O 1.291071210 0.874435690 1.191423210 O2 O 0.219878010 0.743598580 -0.223564430 O3 O 0.644475380 1.006684470 -0.670455200 N1 N 1.145483100 0.829721030 0.856286910 N2 N 0.382629010 0.736539560 -0.151376010 N3 N 0.684964950 0.923894710 -0.469700340 N4 N 1.106993370 0.919411640 0.897731940 N5 N 0.344139600 0.826230090 -0.109929710 N6 N 0.646475620 1.013585430 -0.428254210 #END data_T2_00165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5985 _cell_length_b 7.438 _cell_length_c 26.8904 _cell_angle_alpha 90.0 _cell_angle_beta 82.8932 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392536880 1.282363200 0.342530980 C2 C 0.337385850 1.312021250 0.377879260 C3 C 0.293654240 1.187311330 0.388833980 C4 C 0.246774270 1.240386550 0.422107860 C5 C 0.161617490 1.260732460 0.473767530 C6 C 0.394916080 1.432315940 0.303396370 C7 C 0.399562520 1.408782460 0.251705390 C8 C 0.401077770 1.563057490 0.222321280 C9 C 0.405243240 1.770161880 0.158346150 C10 C 0.441500830 1.319064450 0.373474920 C11 C 0.485303780 1.200278320 0.380725780 C12 C 0.525981440 1.259270730 0.410300880 C13 C 0.602422560 1.290519330 0.455142690 C14 C 0.386960640 1.598690670 0.382237850 C15 C 0.334351950 1.484135390 0.399483790 C16 C 0.287482710 1.537414320 0.432780520 C17 C 0.243733290 1.412900780 0.443762640 C18 C 0.391882070 1.604431250 0.325000990 C19 C 0.393390830 1.758889030 0.295652450 C20 C 0.398036700 1.735572250 0.243976010 C21 C 0.438466840 1.491179770 0.395079630 C22 C 0.479132110 1.550383100 0.424672480 C23 C 0.522940520 1.431784560 0.431955630 H1 H 0.394891530 1.148673970 0.325750290 H2 H 0.296002720 1.054382710 0.372150720 H3 H 0.401906540 1.275853840 0.235022130 H4 H 0.487642590 1.067349900 0.364042310 H5 H 0.185305200 1.025743030 0.432952520 H6 H 0.408351150 1.492126880 0.144183390 H7 H 0.588856170 1.053002960 0.415907790 H8 H 0.384602120 1.732378340 0.399019500 H9 H 0.285144640 1.670335780 0.449468210 H10 H 0.391048370 1.891810540 0.312340110 H11 H 0.476784600 1.683305420 0.441359730 H12 H 0.176484960 1.526104830 0.495760250 H13 H 0.399532220 1.992489540 0.206990740 H14 H 0.580036630 1.553366580 0.478714660 O1 O 0.115430860 1.224334110 0.496316580 O2 O 0.408393900 1.836898780 0.117037370 O3 O 0.645469850 1.260130870 0.473933850 N1 N 0.196770370 1.151815490 0.440856570 N2 N 0.405396080 1.588064160 0.170746270 N3 N 0.574246840 1.177336870 0.424899020 N4 N 0.192020150 1.421296540 0.474683080 N5 N 0.400645490 1.857545410 0.204572770 N6 N 0.569496340 1.446818180 0.458725660 #END data_T2_00166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.8658 _cell_length_b 12.6012 _cell_length_c 30.9045 _cell_angle_alpha 90.0 _cell_angle_beta 162.1298 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200069070 0.372242990 0.973658290 C2 C 0.066728340 0.454895890 0.922460170 C3 C 0.155428290 0.549785550 0.989964920 C4 C 0.005481290 0.614547310 0.926086070 C5 C -0.167058930 0.747222020 0.865568140 C6 C 0.177482490 0.267620140 0.985279610 C7 C 0.359336080 0.205004820 1.105627070 C8 C 0.302557050 0.112222960 1.094594050 C9 C 0.301961580 -0.045854100 1.131598360 C10 C 0.065626230 0.357538990 0.853359680 C11 C 0.153400310 0.370573960 0.862769220 C12 C 0.002516260 0.353470140 0.740770550 C13 C -0.171762770 0.335069800 0.572975560 C14 C -0.224534690 0.318609170 0.739883780 C15 C -0.164298980 0.425713520 0.795263160 C16 C -0.314512120 0.490424980 0.731229300 C17 C -0.226083170 0.585297180 0.798593320 C18 C -0.053546240 0.238437570 0.858081900 C19 C -0.110609330 0.145643820 0.846888730 C20 C 0.070992280 0.082972640 0.967101250 C21 C -0.165402760 0.328356520 0.726161770 C22 C -0.316542330 0.311213120 0.604032480 C23 C -0.229047710 0.324220060 0.613278050 H1 H 0.379517340 0.394912690 1.072458390 H2 H 0.333849000 0.572322620 1.088193420 H3 H 0.537757160 0.227545710 1.203858820 H4 H 0.331822240 0.393118980 0.961005090 H5 H 0.181838510 0.755689790 1.049713880 H6 H 0.611227780 0.029621450 1.293261090 H7 H 0.177522580 0.378381240 0.781840770 H8 H -0.403984160 0.295944560 0.641085130 H9 H -0.492940490 0.467887190 0.632987040 H10 H -0.289037310 0.123109720 0.748649700 H11 H -0.494969440 0.288682550 0.505797590 H12 H -0.489793090 0.670852570 0.679932910 H13 H -0.060403640 -0.055217670 0.923479520 H14 H -0.494108160 0.293541680 0.412060300 O1 O -0.198402920 0.828565900 0.867350680 O2 O 0.365570760 -0.125082980 1.187228720 O3 O -0.204078260 0.333003040 0.515509970 N1 N 0.036038560 0.712348390 0.963873040 N2 N 0.437683160 0.033201860 1.191689140 N3 N 0.032023350 0.359392590 0.713327730 N4 N -0.325683730 0.666657310 0.764719090 N5 N 0.075960800 -0.012488990 0.992535430 N6 N -0.329699550 0.313701830 0.514173590 #END data_T2_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 16.3826 _cell_length_b 16.0226 _cell_length_c 9.1773 _cell_angle_alpha 90.0 _cell_angle_beta 81.4873 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701894570 0.967283810 0.528489170 C2 C 0.784288560 0.922534160 0.483939020 C3 C 0.809829150 0.883110390 0.349800670 C4 C 0.887371080 0.845827240 0.330495080 C5 C 1.007776490 0.776063980 0.244734310 C6 C 0.661402680 0.925708670 0.671113800 C7 C 0.583591860 0.888942800 0.694396330 C8 C 0.557758400 0.854327940 0.832550850 C9 C 0.487379900 0.789501650 1.037384680 C10 C 0.723253090 1.056244780 0.570147960 C11 C 0.697477120 1.129237120 0.508492030 C12 C 0.723696610 1.204405540 0.561677450 C13 C 0.749390750 1.342193650 0.609687420 C14 C 0.794398350 0.971122180 0.732830090 C15 C 0.834619870 0.924622770 0.595121260 C16 C 0.912209890 0.887358720 0.575959910 C17 C 0.937819440 0.847920710 0.441935710 C18 C 0.711734300 0.927797150 0.782296770 C19 C 0.685973820 0.893191080 0.920557770 C20 C 0.608206790 0.856421180 0.943991870 C21 C 0.773584830 1.058333350 0.681330900 C22 C 0.799858360 1.133485280 0.734652390 C23 C 0.774144870 1.206499060 0.673117860 H1 H 0.662801670 0.965659430 0.442126810 H2 H 0.770957590 0.881506540 0.263933620 H3 H 0.544722670 0.887333010 0.608525960 H4 H 0.658610430 1.127620240 0.422618070 H5 H 0.912677900 0.789349760 0.115732300 H6 H 0.436250230 0.801659820 0.841410160 H7 H 0.676136840 1.307639610 0.449830330 H8 H 0.833494490 0.972742340 0.819187700 H9 H 0.951081400 0.888980750 0.661826140 H10 H 0.724847600 0.894807250 1.006420790 H11 H 0.838734370 1.135094340 0.820512550 H12 H 1.058998870 0.795421440 0.438955630 H13 H 0.582570090 0.807732870 1.164635370 H14 H 0.822456420 1.313711330 0.773056160 O1 O 1.060338840 0.736960580 0.166603740 O2 O 0.434578860 0.753138190 1.119739090 O3 O 0.749662400 1.417706300 0.605411820 N1 N 0.931077950 0.802184620 0.213133120 N2 N 0.485439040 0.813688510 0.891915390 N3 N 0.709802940 1.286972520 0.525671520 N4 N 1.009882330 0.805454830 0.387212370 N5 N 0.564243620 0.816958200 1.065994500 N6 N 0.788607690 1.290242440 0.699750640 #END data_T2_00168 loop_ _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 12.9605 _cell_length_b 26.9338 _cell_length_c 14.6508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473536500 0.141359150 0.928889350 C2 C 0.476698770 0.111516470 0.840100060 C3 C 0.395544130 0.084262660 0.803223360 C4 C 0.413958970 0.059578210 0.721419190 C5 C 0.404477890 0.012887820 0.590060960 C6 C 0.561070450 0.121235530 0.988360000 C7 C 0.550876420 0.102148690 1.076176090 C8 C 0.640269520 0.085638960 1.119093170 C9 C 0.761777490 0.054042670 1.217912230 C10 C 0.503991970 0.194471020 0.903553960 C11 C 0.445785340 0.236960670 0.920027490 C12 C 0.487149360 0.282041050 0.891578030 C13 C 0.520012960 0.364114300 0.858678710 C14 C 0.650703230 0.145949380 0.848973180 C15 C 0.573095420 0.114014110 0.796617680 C16 C 0.591627640 0.089343100 0.714774270 C17 C 0.510579680 0.062081660 0.677835680 C18 C 0.657467730 0.123733090 0.944877370 C19 C 0.746961930 0.107229110 0.987725900 C20 C 0.736890530 0.088142280 1.075509680 C21 C 0.600389260 0.196968640 0.860071210 C22 C 0.641869840 0.242040990 0.831577970 C23 C 0.583769870 0.284544520 0.847994620 H1 H 0.398660200 0.139417800 0.962662200 H2 H 0.321095340 0.082339170 0.836804780 H3 H 0.476426660 0.100221510 1.109755090 H4 H 0.371334530 0.235029160 0.953604000 H5 H 0.277678280 0.020307900 0.678519690 H6 H 0.604788230 0.057990130 1.253322450 H7 H 0.383443360 0.341853960 0.924426000 H8 H 0.725577740 0.147888030 0.815196720 H9 H 0.666074470 0.091277330 0.681191530 H10 H 0.821407820 0.109159730 0.954140850 H11 H 0.716315090 0.243967300 0.797990800 H12 H 0.557917840 0.027568790 0.552109600 H13 H 0.885028590 0.065251890 1.126913620 H14 H 0.663684140 0.349114960 0.798017620 O1 O 0.372563560 -0.013587300 0.529554600 O2 O 0.802202600 0.035911470 1.284523840 O3 O 0.511474960 0.408745600 0.852530190 N1 N 0.351657650 0.029723830 0.667033900 N2 N 0.657629720 0.064964590 1.204691320 N3 N 0.450602540 0.330486850 0.897073740 N4 N 0.502586970 0.033634450 0.598952960 N5 N 0.808559070 0.068874880 1.136610200 N6 N 0.601531930 0.334397290 0.828992440 #END data_T2_00169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.1259 _cell_length_b 11.8214 _cell_length_c 12.5172 _cell_angle_alpha 85.0151 _cell_angle_beta 75.5186 _cell_angle_gamma 112.039 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042037150 0.156455320 0.253955620 C2 C 0.103432620 0.213585860 0.127942130 C3 C 0.195679440 0.180479650 0.046272600 C4 C 0.239647820 0.243772470 -0.064296400 C5 C 0.341906130 0.318518350 -0.255750600 C6 C 0.092167360 0.264826550 0.314246050 C7 C 0.174960290 0.274827210 0.389258860 C8 C 0.209455070 0.381229190 0.435414060 C9 C 0.294209100 0.535519820 0.533206420 C10 C -0.128284480 0.108217220 0.284547060 C11 C -0.230852150 -0.013475730 0.334544260 C12 C -0.381759580 -0.038801260 0.355668340 C13 C -0.639181090 -0.127626550 0.407257060 C14 C -0.043913050 0.327950310 0.202579140 C15 C 0.056666800 0.306896370 0.099988340 C16 C 0.100551780 0.370285740 -0.010589420 C17 C 0.192773260 0.337299880 -0.092315240 C18 C 0.045401480 0.358137810 0.286292040 C19 C 0.079831770 0.464635300 0.332396010 C20 C 0.162580800 0.474757070 0.407395190 C21 C -0.175050570 0.201528410 0.256592950 C22 C -0.325979950 0.176331470 0.277681860 C23 C -0.428634160 0.054725890 0.327649610 H1 H 0.078365790 0.083978370 0.275665120 H2 H 0.231781340 0.108406160 0.067866420 H3 H 0.211072490 0.202758560 0.410846200 H4 H -0.194727690 -0.085538560 0.356124370 H5 H 0.380911030 0.176434110 -0.174218220 H6 H 0.337230700 0.375093080 0.548082630 H7 H -0.517270720 -0.232014460 0.432747800 H8 H -0.080234360 0.400429970 0.180862730 H9 H 0.064418770 0.442341280 -0.032174320 H10 H 0.043708890 0.536695620 0.310804820 H11 H -0.362090600 0.248397910 0.256083940 H12 H 0.244955980 0.447702000 -0.255484510 H13 H 0.201273220 0.646360300 0.466818720 H14 H -0.653226000 0.039254250 0.351483710 O1 O 0.411319000 0.333970890 -0.353741510 O2 O 0.353931900 0.594889060 0.594962990 O3 O -0.768393760 -0.202507710 0.443464250 N1 N 0.329248140 0.234496050 -0.164331340 N2 N 0.288408780 0.420327540 0.511286270 N3 N -0.510876790 -0.147540130 0.403436550 N4 N 0.256026200 0.380593330 -0.208098980 N5 N 0.215187730 0.566425330 0.467518120 N6 N -0.584098310 -0.001442470 0.359668340 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.9459 _cell_length_b 16.8515 _cell_length_c 18.1741 _cell_angle_alpha 90.0 _cell_angle_beta 31.2392 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274227050 0.971071700 0.237978540 C2 C 0.229885790 1.037430740 0.257289000 C3 C 0.262170780 1.074822840 0.149345780 C4 C 0.211777590 1.134087200 0.188948090 C5 C 0.154876140 1.233932320 0.197615030 C6 C 0.281488170 1.000646330 0.307082990 C7 C 0.357176770 1.007112080 0.241013700 C8 C 0.350192960 1.035434360 0.322505910 C9 C 0.373402610 1.078163140 0.408483110 C10 C 0.210704820 0.901719380 0.329100360 C11 C 0.226863980 0.825012900 0.281533130 C12 C 0.160335000 0.770145590 0.381527660 C13 C 0.073646840 0.659342180 0.501651300 C14 C 0.127121360 1.009955950 0.500514110 C15 C 0.149845440 1.058587560 0.400134940 C16 C 0.099358010 1.117858800 0.439913370 C17 C 0.131551130 1.155293200 0.332126130 C18 C 0.201447340 1.021803410 0.449929830 C19 C 0.194362260 1.050148590 0.531584280 C20 C 0.269966440 1.056640590 0.465684210 C21 C 0.130663880 0.922876400 0.471947290 C22 C 0.064050480 0.868049240 0.572102090 C23 C 0.080108690 0.791351480 0.524705420 H1 H 0.336397860 0.954640580 0.127022560 H2 H 0.323983640 1.058475010 0.039028010 H3 H 0.418990620 0.990770200 0.130692870 H4 H 0.288679200 0.808677990 0.171208670 H5 H 0.275090090 1.182609280 0.004480740 H6 H 0.475150410 1.039994310 0.197534970 H7 H 0.200720470 0.656576710 0.282821110 H8 H 0.064950580 1.026391710 0.611467310 H9 H 0.037539030 1.134190460 0.550237650 H10 H 0.132544290 1.066486100 0.641905560 H11 H 0.002233920 0.884393660 0.682420080 H12 H 0.042400580 1.244115560 0.419755480 H13 H 0.242460830 1.101499090 0.612810870 H14 H -0.031968580 0.718082600 0.698096760 O1 O 0.145604960 1.283214620 0.162867540 O2 O 0.408369380 1.095890140 0.416436450 O3 O 0.047921340 0.592301340 0.528449400 N1 N 0.224111480 1.182392350 0.110446360 N2 N 0.411246590 1.049003230 0.291021020 N3 N 0.154559280 0.690355640 0.370804390 N4 N 0.098791290 1.215517770 0.334101970 N5 N 0.285926450 1.082129190 0.514676480 N6 N 0.029238910 0.723481440 0.594460100 #END data_T2_00171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.6522 _cell_length_b 11.0054 _cell_length_c 12.8709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849284650 0.935900470 0.675093810 C2 C 0.840972100 0.865485630 0.574430870 C3 C 0.802177800 0.870870570 0.513737910 C4 C 0.801172610 0.799518300 0.424545490 C5 C 0.782813270 0.701310780 0.272379490 C6 C 0.860130670 0.840756540 0.758054030 C7 C 0.837445480 0.825329560 0.851795300 C8 C 0.852557000 0.733170520 0.917073170 C9 C 0.863944770 0.596579920 1.049987220 C10 C 0.892741520 1.008126420 0.658134350 C11 C 0.897472300 1.133434770 0.667816830 C12 C 0.940004740 1.182045470 0.649006950 C13 C 1.001999640 1.305258110 0.626723370 C14 C 0.916532450 0.799397780 0.624412800 C15 C 0.877561760 0.791214520 0.546855400 C16 C 0.876605950 0.719793090 0.457645540 C17 C 0.837847310 0.725074550 0.396905840 C18 C 0.896720520 0.766484790 0.730478440 C19 C 0.911874380 0.674250430 0.795702160 C20 C 0.889231730 0.658726320 0.889433630 C21 C 0.929331410 0.933854750 0.630558600 C22 C 0.971900770 0.982356330 0.611724190 C23 C 0.976679390 1.107601950 0.621367380 H1 H 0.820862990 0.993587970 0.696510580 H2 H 0.773922270 0.928241490 0.535034550 H3 H 0.809187700 0.882694050 0.873088730 H4 H 0.869211870 1.190791620 0.689106880 H5 H 0.738085870 0.823326880 0.344349720 H6 H 0.812364930 0.727454050 1.056255980 H7 H 0.938748820 1.376240960 0.668735120 H8 H 0.944952280 0.741706100 0.602991410 H9 H 0.904867300 0.662443430 0.436347970 H10 H 0.940133510 0.616894450 0.774401500 H11 H 1.000157330 0.924992480 0.590420660 H12 H 0.844457450 0.607409330 0.264183360 H13 H 0.918737180 0.511537710 0.976091280 H14 H 1.045120720 1.160322940 0.588570960 O1 O 0.762548230 0.667632660 0.195980000 O2 O 0.860112400 0.541719790 1.131026910 O3 O 1.026107020 1.393857260 0.622031460 N1 N 0.768551240 0.783361920 0.348177020 N2 N 0.838026710 0.693672210 1.014077560 N3 N 0.956246970 1.300530460 0.651629950 N4 N 0.825840100 0.667074870 0.305001690 N5 N 0.895315410 0.577384510 0.970902020 N6 N 1.013535780 1.184242950 0.608454220 #END data_T2_00172 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 23.6259 _cell_length_b 7.4368 _cell_length_c 16.1098 _cell_angle_alpha 90.0 _cell_angle_beta 123.9466 _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 0.024323640 0.624918830 0.316114590 C2 C -0.052427900 0.587643900 0.254290280 C3 C -0.102836160 0.705827270 0.239956550 C4 C -0.170054420 0.646369340 0.180848670 C5 C -0.286777570 0.614179150 0.091321330 C6 C 0.057380510 0.474691210 0.394073330 C7 C 0.099320840 0.497871920 0.497309190 C8 C 0.124476440 0.343390350 0.555792630 C9 C 0.178237060 0.135841110 0.683277630 C10 C 0.047585320 0.596287800 0.245495750 C11 C 0.081263790 0.721736280 0.223769890 C12 C 0.098149840 0.669553660 0.157255740 C13 C 0.136644460 0.650809240 0.054041910 C14 C -0.005558550 0.308851070 0.236454860 C15 C -0.068686710 0.415671100 0.210947370 C16 C -0.135908910 0.356011760 0.151791210 C17 C -0.186351060 0.473996800 0.137404920 C18 C 0.041121560 0.302717230 0.350730230 C19 C 0.066247610 0.148052810 0.409142820 C20 C 0.108179780 0.171017230 0.512349040 C21 C 0.031326330 0.424313820 0.202152490 C22 C 0.048190790 0.371918970 0.135604230 C23 C 0.081853270 0.497181510 0.113812070 H1 H 0.036950410 0.758497970 0.349780260 H2 H -0.090275950 0.838647580 0.273425520 H3 H 0.111876910 0.630691540 0.530778950 H4 H 0.093815170 0.854554930 0.257240930 H5 H -0.238118610 0.851709500 0.169951480 H6 H 0.187609050 0.413790800 0.711888070 H7 H 0.149513850 0.885253490 0.135810510 H8 H -0.018189650 0.175272910 0.202787900 H9 H -0.148462810 0.223200260 0.118311570 H10 H 0.053689660 0.015240600 0.375663990 H11 H 0.035628470 0.239105180 0.102127070 H12 H -0.285385660 0.351758580 0.043946920 H13 H 0.140343480 -0.086160810 0.585884020 H14 H 0.102248110 0.385300830 0.009807560 O1 O -0.346736200 0.643997600 0.053876670 O2 O 0.212435410 0.068821030 0.765673460 O3 O 0.162391440 0.688063050 0.009025720 N1 N -0.231501500 0.727655210 0.151816520 N2 N 0.166710200 0.318031160 0.658737210 N3 N 0.131095680 0.759008770 0.119909850 N4 N -0.256958140 0.458395460 0.083953880 N5 N 0.141253240 0.048771160 0.590874690 N6 N 0.105638700 0.489748730 0.052047020 #END data_T2_00173 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 23.6685 _cell_length_b 7.3618 _cell_length_c 13.5549 _cell_angle_alpha 90.0 _cell_angle_beta 96.5828 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393127380 0.955166530 0.812447080 C2 C 0.441903820 0.993757480 0.750535040 C3 C 0.485141100 0.873457930 0.733721340 C4 C 0.525742220 0.934630120 0.674992280 C5 C 0.601837240 0.968310930 0.584915820 C6 C 0.396034880 1.103364630 0.891970930 C7 C 0.400702120 1.075253490 0.994116810 C8 C 0.402717930 1.228634890 1.054369540 C9 C 0.407594840 1.432481030 1.183871610 C10 C 0.338212870 0.989172690 0.743829680 C11 C 0.294272210 0.865020660 0.721380320 C12 C 0.247671450 0.922331550 0.657001910 C13 C 0.162823840 0.948868180 0.556481460 C14 C 0.388412220 1.278050280 0.737874360 C15 C 0.439338190 1.169438880 0.709959980 C16 C 0.479922400 1.230817230 0.651186160 C17 C 0.523170630 1.110719900 0.634322810 C18 C 0.393469320 1.279047230 0.851395710 C19 C 0.395483460 1.432616450 0.911580680 C20 C 0.400146450 1.404725220 1.013700240 C21 C 0.335647260 1.164855290 0.703254290 C22 C 0.289053610 1.222381790 0.638844850 C23 C 0.245099830 1.098420940 0.616332520 H1 H 0.395122050 0.818706700 0.843962820 H2 H 0.487116830 0.737773830 0.765052760 H3 H 0.402682340 0.939569880 1.025448940 H4 H 0.296257690 0.729337800 0.752713630 H5 H 0.587730690 0.725474690 0.659968990 H6 H 0.409895310 1.150422870 1.208313760 H7 H 0.185818990 0.707665960 0.633925510 H8 H 0.386421280 1.414509040 0.706357290 H9 H 0.477935510 1.366493280 0.619844240 H10 H 0.393500980 1.568293050 0.880239480 H11 H 0.287076250 1.358059720 0.607505220 H12 H 0.580272180 1.236207070 0.542010990 H13 H 0.402435540 1.661155970 1.090356280 H14 H 0.178359910 1.218400040 0.515969130 O1 O 0.644569380 0.938289260 0.546401900 O2 O 0.410987410 1.496430180 1.266615540 O3 O 0.116682790 0.914891420 0.512186450 N1 N 0.573518820 0.852076170 0.644002990 N2 N 0.407182410 1.249567430 1.156917630 N3 N 0.197577940 0.835440080 0.619670710 N4 N 0.569501750 1.127142520 0.580474030 N5 N 0.403165720 1.524634030 1.093388760 N6 N 0.193561140 1.110506710 0.556141530 #END data_T2_00174 loop_ _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 40.1435 _cell_length_b 12.3315 _cell_length_c 13.4958 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.847196000 0.387735170 0.709156090 C2 C 0.828183890 0.301926230 0.768328330 C3 C 0.817659320 0.201616470 0.732916290 C4 C 0.800648180 0.134721700 0.798715310 C5 C 0.772076960 -0.003326210 0.875961200 C6 C 0.826366850 0.491410570 0.715039190 C7 C 0.814309420 0.550462340 0.634806610 C8 C 0.795768750 0.642969020 0.655777880 C9 C 0.764379820 0.799102420 0.650292720 C10 C 0.879157120 0.410544750 0.767247640 C11 C 0.911487840 0.401557800 0.730926640 C12 C 0.937345680 0.425999610 0.795821540 C13 C 0.987898070 0.456507010 0.871403420 C14 C 0.835666070 0.447220090 0.889231510 C15 C 0.821910480 0.334292180 0.866307530 C16 C 0.804898340 0.267452890 0.932219090 C17 C 0.794360210 0.167162830 0.896922340 C18 C 0.820093360 0.523776730 0.813018980 C19 C 0.801548270 0.616299250 0.834111550 C20 C 0.789480680 0.675410340 0.753985030 C21 C 0.872883660 0.442910820 0.865227570 C22 C 0.898726720 0.467394510 0.930230380 C23 C 0.931057750 0.458440700 0.894028350 H1 H 0.852068050 0.362592440 0.633051710 H2 H 0.822507930 0.176621390 0.657247760 H3 H 0.819155740 0.525462950 0.559137980 H4 H 0.916331460 0.376553690 0.655257690 H5 H 0.787056810 -0.014815320 0.727054640 H6 H 0.780013070 0.719815940 0.520454590 H7 H 0.984640580 0.406144870 0.722886610 H8 H 0.830792460 0.472357340 0.965336500 H9 H 0.800056870 0.292450080 1.007891090 H10 H 0.796704570 0.641292260 0.909783440 H11 H 0.893880270 0.492383420 1.005901920 H12 H 0.768819030 0.079277100 1.011895140 H13 H 0.761775790 0.813910350 0.805294980 H14 H 0.966402770 0.500239660 1.007726660 O1 O 0.758035260 -0.088518420 0.891502500 O2 O 0.748787270 0.876378030 0.620147220 O3 O 1.017551070 0.464378390 0.886031190 N1 N 0.786955240 0.031786480 0.788231920 N2 N 0.780362520 0.718941720 0.594981280 N3 N 0.971766730 0.425572690 0.784322850 N4 N 0.777132940 0.082462160 0.941639170 N5 N 0.770540000 0.769617130 0.748388580 N6 N 0.961944300 0.476248030 0.937730370 #END data_T2_00175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.961 _cell_length_b 7.3304 _cell_length_c 34.2005 _cell_angle_alpha 90.0 _cell_angle_beta 90.7498 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220850590 0.573991710 0.327089010 C2 C 0.280442300 0.654233280 0.291718930 C3 C 0.330523410 0.555198450 0.261969350 C4 C 0.380626660 0.654010130 0.232213740 C5 C 0.473112930 0.749998550 0.177301040 C6 C 0.279307920 0.654232760 0.363229000 C7 C 0.328451020 0.555197090 0.393621950 C8 C 0.377603000 0.654011200 0.424023270 C9 C 0.468316810 0.749999510 0.480132100 C10 C 0.102786280 0.654232580 0.326317600 C11 C 0.003504600 0.555197860 0.325657550 C12 C -0.095802300 0.654011140 0.324994870 C13 C -0.279082090 0.749998630 0.323769930 C14 C 0.220850650 0.926006390 0.327088930 C15 C 0.280442160 0.845764830 0.291718930 C16 C 0.330523300 0.944799130 0.261969280 C17 C 0.380626490 0.845986960 0.232213730 C18 C 0.279307970 0.845765530 0.363229010 C19 C 0.328451040 0.944801860 0.393621810 C20 C 0.377603150 0.845988430 0.424023310 C21 C 0.102786200 0.845765490 0.326317570 C22 C 0.003504770 0.944800440 0.325657480 C23 C -0.095802540 0.845987540 0.324994860 H1 H 0.220853430 0.425220920 0.327088080 H2 H 0.330511210 0.407277010 0.261969420 H3 H 0.328446740 0.407275640 0.393620680 H4 H 0.003509730 0.407276270 0.325654860 H5 H 0.451795010 0.471592960 0.189957790 H6 H 0.447393690 0.471593690 0.467202200 H7 H -0.236837330 0.471593270 0.324043660 H8 H 0.220853340 1.074777190 0.327088000 H9 H 0.330511170 1.092720590 0.261969120 H10 H 0.328446670 1.092723320 0.393620350 H11 H 0.003509870 1.092722030 0.325654800 H12 H 0.451794830 1.028404240 0.189957700 H13 H 0.447391730 1.028405240 0.467202790 H14 H -0.236837530 1.028404960 0.324044450 O1 O 0.524186680 0.749998700 0.146976380 O2 O 0.518393670 0.749999920 0.511120750 O3 O -0.380294880 0.749998880 0.323086550 N1 N 0.436860460 0.600057080 0.198818320 N2 N 0.432757850 0.600058020 0.458146130 N3 N -0.207258500 0.600057360 0.324250800 N4 N 0.436860130 0.899940300 0.198818290 N5 N 0.432758230 0.899941370 0.458146040 N6 N -0.207258440 0.899940990 0.324250650 #END data_T2_00176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.8857 _cell_length_b 10.8172 _cell_length_c 24.0854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615767190 0.253443660 0.665655450 C2 C 0.647417380 0.233987920 0.724006430 C3 C 0.626270330 0.141617190 0.761038720 C4 C 0.661890530 0.139527250 0.812377740 C5 C 0.702836270 0.096265740 0.900891360 C6 C 0.586236290 0.386117710 0.664171740 C7 C 0.513627760 0.421698640 0.650887080 C8 C 0.497779880 0.547588220 0.651892320 C9 C 0.443744510 0.740509430 0.647506440 C10 C 0.682728110 0.250070330 0.626174240 C11 C 0.691267600 0.171223190 0.580954160 C12 C 0.756589200 0.182649340 0.550019700 C13 C 0.852361450 0.164313560 0.486688480 C14 C 0.716774490 0.414083970 0.691086350 C15 C 0.702375560 0.321392530 0.737843310 C16 C 0.738062630 0.319409670 0.789184890 C17 C 0.716976520 0.227134980 0.826246800 C18 C 0.641194760 0.473522960 0.678008760 C19 C 0.625421260 0.599492870 0.679033660 C20 C 0.552865820 0.635196360 0.665761480 C21 C 0.737686700 0.337475510 0.640011260 C22 C 0.803060350 0.349016620 0.609100580 C23 C 0.811675100 0.270256880 0.563888680 H1 H 0.573078590 0.185551680 0.654909590 H2 H 0.583830090 0.074110050 0.750347530 H3 H 0.471185770 0.354191210 0.640200080 H4 H 0.648823350 0.103715700 0.570271990 H5 H 0.619861580 -0.010716210 0.861974950 H6 H 0.382664630 0.579090950 0.629994810 H7 H 0.756756660 0.051568740 0.482778400 H8 H 0.759462670 0.481973780 0.701835930 H9 H 0.780511870 0.386908710 0.799866680 H10 H 0.667868760 0.666991680 0.689719560 H11 H 0.845505490 0.416515950 0.619791170 H12 H 0.779633400 0.243382070 0.902201010 H13 H 0.542436610 0.833190210 0.670219630 H14 H 0.916527850 0.305669050 0.523003760 O1 O 0.710237900 0.048185250 0.945941990 O2 O 0.398698080 0.822858700 0.641244920 O3 O 0.890045960 0.129983640 0.447891350 N1 N 0.654564640 0.061952770 0.858087960 N2 N 0.432691110 0.613649090 0.641104830 N3 N 0.782598740 0.120241410 0.503391160 N4 N 0.740613400 0.198803080 0.879752500 N5 N 0.518739730 0.750499520 0.662769720 N6 N 0.868647610 0.257091730 0.525056010 #END data_T2_00177 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 22.4142 _cell_length_b 22.4142 _cell_length_c 22.4142 _cell_angle_alpha 116.8633 _cell_angle_beta 116.8633 _cell_angle_gamma 116.8633 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880111280 0.339357030 0.473685750 C2 C 0.757837610 0.268166320 0.374123970 C3 C 0.710659530 0.243610830 0.285813670 C4 C 0.597332260 0.177060580 0.202912100 C5 C 0.417058130 0.072587200 0.047554320 C6 C 0.942622080 0.440067760 0.589109960 C7 C 1.050853420 0.560096040 0.681611850 C8 C 1.092972520 0.638156610 0.779564770 C9 C 1.199582350 0.800559300 0.957978340 C10 C 0.859407110 0.258733130 0.464418390 C11 C 0.897625040 0.226249010 0.452025350 C12 C 0.869705290 0.151753220 0.445047590 C13 C 0.847045760 0.032593880 0.429795160 C14 C 0.762446720 0.264643700 0.483338060 C15 C 0.693816330 0.227514750 0.379375940 C16 C 0.580431510 0.160920020 0.296496630 C17 C 0.533162080 0.136314410 0.208176190 C18 C 0.878600410 0.399416040 0.594362020 C19 C 0.920623840 0.477404240 0.692294720 C20 C 1.028802340 0.597410670 0.784829070 C21 C 0.795385280 0.218081210 0.469670300 C22 C 0.767396380 0.143557930 0.462708390 C23 C 0.805535280 0.111007130 0.450311700 H1 H 0.929836790 0.370932070 0.469603760 H2 H 0.760104780 0.275000160 0.281756840 H3 H 1.100294650 0.591486270 0.677551590 H4 H 0.947061990 0.257640750 0.447961530 H5 H 0.544273870 0.151060950 0.076334980 H6 H 1.260682270 0.817520230 0.909835160 H7 H 0.937910780 0.114432730 0.426257390 H8 H 0.712716020 0.233067070 0.487414870 H9 H 0.530987720 0.129517750 0.300551310 H10 H 0.871176150 0.446002920 0.696346100 H11 H 0.717944850 0.112158580 0.466756860 H12 H 0.358154020 0.032880510 0.091602930 H13 H 1.074564200 0.699340440 0.925105020 H14 H 0.751793040 -0.003745700 0.441527970 O1 O 0.335223100 0.026143940 -0.039693030 O2 O 1.276184440 0.901492910 1.055059870 O3 O 0.852232670 -0.021975880 0.419897930 N1 N 0.525245520 0.137359390 0.105349400 N2 N 1.195355800 0.760756940 0.884986720 N3 N 0.893473740 0.103132540 0.432694750 N4 N 0.425006580 0.073710600 0.113572360 N5 N 1.095116560 0.697108290 0.893209500 N6 N 0.793234280 0.039483540 0.440917340 #END data_T2_00178 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 40.2181 _cell_length_b 12.5458 _cell_length_c 20.6714 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294917830 0.378747230 0.291828190 C2 C 0.286189250 0.374932270 0.219840770 C3 C 0.255410710 0.399338780 0.192864010 C4 C 0.252479740 0.390964880 0.125999240 C5 C 0.234908740 0.389800540 0.020005490 C6 C 0.307731350 0.267609650 0.309288450 C7 C 0.295067880 0.201742170 0.357537310 C8 C 0.310258850 0.103081810 0.365918080 C9 C 0.326134500 -0.064695880 0.398796580 C10 C 0.324723990 0.453837650 0.297838400 C11 C 0.326343590 0.544581590 0.336438590 C12 C 0.355819510 0.602574720 0.335163970 C13 C 0.398058610 0.723918140 0.350219410 C14 C 0.344474540 0.320436290 0.220879170 C15 C 0.313153150 0.343205270 0.181237430 C16 C 0.310258820 0.334801840 0.114339530 C17 C 0.279506320 0.359164200 0.087306130 C18 C 0.334695400 0.235882310 0.270684830 C19 C 0.349916530 0.137204600 0.279011920 C20 C 0.337285460 0.071280740 0.327224890 C21 C 0.351688060 0.422110450 0.259234730 C22 C 0.381191920 0.480044140 0.257913680 C23 C 0.382846050 0.570774140 0.296470970 H1 H 0.273973110 0.403390320 0.321811380 H2 H 0.234588230 0.423850750 0.222680230 H3 H 0.274243750 0.226250350 0.387350310 H4 H 0.305517520 0.569084980 0.366247970 H5 H 0.202879410 0.432522420 0.096089780 H6 H 0.286399020 0.016434770 0.442878340 H7 H 0.352240900 0.738415100 0.398392170 H8 H 0.365417840 0.295791920 0.190892570 H9 H 0.331085120 0.310307970 0.084528000 H10 H 0.370741210 0.112706940 0.249197220 H11 H 0.402014760 0.455541320 0.228095590 H12 H 0.281267500 0.340287250 -0.016136170 H13 H 0.364787620 -0.075800150 0.330653530 H14 H 0.430629300 0.646178550 0.286167220 O1 O 0.217743010 0.397938490 -0.027843990 O2 O 0.327443100 -0.148559420 0.427644870 O3 O 0.413919930 0.799718830 0.369208460 N1 N 0.225982080 0.408872970 0.084181010 N2 N 0.304102110 0.019663940 0.408555920 N3 N 0.365692970 0.694971550 0.366959930 N4 N 0.268199790 0.359197790 0.023739280 N5 N 0.346319680 -0.030011680 0.348113910 N6 N 0.407910630 0.645296220 0.306517860 #END data_T2_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 12.6044 _cell_length_b 21.2759 _cell_length_c 16.9042 _cell_angle_alpha 90.0 _cell_angle_beta 140.2226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249241540 0.291640680 0.149802560 C2 C 0.330962590 0.324972740 0.126570820 C3 C 0.486942910 0.352966520 0.216037410 C4 C 0.539288830 0.380994690 0.175999620 C5 C 0.681139480 0.432722730 0.158645400 C6 C 0.083115200 0.324687020 0.067939120 C7 C 0.030647470 0.352449510 0.108094680 C8 C -0.125506460 0.380239010 0.018731860 C9 C -0.368446910 0.431517120 -0.089650360 C10 C 0.207532030 0.225280480 0.097322380 C11 C 0.259735360 0.169458810 0.162197350 C12 C 0.208290840 0.113644950 0.097563930 C13 C 0.158608800 0.010625850 0.034823510 C14 C 0.064814380 0.291679850 -0.080624620 C15 C 0.230615400 0.324993960 0.001195110 C16 C 0.282823660 0.353009770 -0.038993400 C17 C 0.438708450 0.381015930 0.050332460 C18 C -0.017232660 0.324708340 -0.057437390 C19 C -0.173473660 0.352492810 -0.146938750 C20 C -0.226087240 0.380260440 -0.106935610 C21 C 0.107184250 0.225301720 -0.028054190 C22 C 0.055615120 0.169502210 -0.092834710 C23 C 0.107710640 0.113666150 -0.028102960 H1 H 0.327188750 0.291625740 0.247188030 H2 H 0.564441330 0.352943200 0.312866010 H3 H 0.108150720 0.352430650 0.204924430 H4 H 0.337243820 0.169445230 0.259028400 H5 H 0.782715370 0.420771030 0.330405990 H6 H -0.178190080 0.419661410 0.103089150 H7 H 0.304360640 0.034342520 0.217052140 H8 H -0.013126270 0.291697910 -0.178008540 H9 H 0.205325030 0.353019390 -0.135822050 H10 H -0.250967640 0.352506810 -0.243766290 H11 H -0.021874520 0.169521500 -0.189661290 H12 H 0.490991270 0.420832820 -0.034080120 H13 H -0.469916700 0.419722200 -0.261397710 H14 H 0.012633310 0.034404320 -0.147434950 O1 O 0.787246060 0.461282670 0.183760550 O2 O -0.474847520 0.459818440 -0.114807080 O3 O 0.158968300 -0.046270430 0.034880140 N1 N 0.684407070 0.412434030 0.238975490 N2 N -0.214400850 0.411404140 0.026348640 N3 N 0.236924900 0.050984440 0.132937410 N4 N 0.527292410 0.412467180 0.042673290 N5 N -0.371515270 0.411437690 -0.169953580 N6 N 0.079810520 0.051017810 -0.063364930 #END data_T2_00180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1936 _cell_length_b 13.5086 _cell_length_c 16.4151 _cell_angle_alpha 90.0 _cell_angle_beta 66.2395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366891250 0.892383820 0.715140800 C2 C 0.353733920 0.873197080 0.812499470 C3 C 0.368697780 0.786160920 0.846497770 C4 C 0.352753060 0.783367320 0.937389350 C5 C 0.336806380 0.741420110 1.080308590 C6 C 0.297269040 0.921431900 0.714694660 C7 C 0.264736180 0.874954770 0.666442510 C8 C 0.201289180 0.912737820 0.675059210 C9 C 0.097684420 0.945682570 0.666128790 C10 C 0.412079490 0.985046890 0.687424960 C11 C 0.476096010 0.992048480 0.616266770 C12 C 0.509223870 1.083319190 0.601976890 C13 C 0.583858220 1.214978690 0.550774010 C14 C 0.311908270 1.042297580 0.816335400 C15 C 0.323817690 0.954765420 0.867559430 C16 C 0.307844130 0.952081650 0.958497220 C17 C 0.322767290 0.865125290 0.992577320 C18 C 0.267352500 1.003000690 0.769755020 C19 C 0.203881890 1.040877140 0.778443290 C20 C 0.171303160 0.994495830 0.730247370 C21 C 0.382163040 1.066615780 0.742485360 C22 C 0.415241910 1.157969890 0.728266890 C23 C 0.479238210 1.165077030 0.657164700 H1 H 0.390127890 0.829024190 0.672375820 H2 H 0.391808250 0.723171200 0.803968970 H3 H 0.287843890 0.811960200 0.623919030 H4 H 0.499200300 0.929048200 0.573749310 H5 H 0.380512260 0.641945390 0.973693160 H6 H 0.161599130 0.828954550 0.594503400 H7 H 0.606692230 1.075483000 0.488914000 H8 H 0.288670420 1.105653170 0.859105350 H9 H 0.284745510 1.015083480 1.001015440 H10 H 0.180780540 1.103874220 0.820966690 H11 H 0.392136940 1.220961490 0.770796130 H12 H 0.293541160 0.879076760 1.133761020 H13 H 0.074628310 1.066087410 0.754569620 H14 H 0.519720370 1.312615130 0.648980780 O1 O 0.336279810 0.695680930 1.143995000 O2 O 0.048756010 0.941312730 0.645946130 O3 O 0.633358590 1.265106220 0.507269580 N1 N 0.360606130 0.710025080 0.992009610 N2 N 0.155833050 0.884941970 0.637330870 N3 N 0.572154610 1.115548010 0.538547690 N4 N 0.313765980 0.837737640 1.078217600 N5 N 0.108992610 1.012654190 0.723539330 N6 N 0.525314330 1.243260450 0.624756170 #END data_T2_00181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.6573 _cell_length_b 7.061 _cell_length_c 33.7832 _cell_angle_alpha 90.0 _cell_angle_beta 45.484 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480200940 1.011895870 0.868311480 C2 C 0.462513190 0.948643020 0.920243890 C3 C 0.429439830 1.058120530 0.967304120 C4 C 0.417967260 0.974303940 1.010355180 C5 C 0.387374180 0.904017510 1.091559940 C6 C 0.559479610 0.982977760 0.819550610 C7 C 0.607964300 1.121341150 0.781925210 C8 C 0.678064900 1.066407040 0.740269470 C9 C 0.798011060 1.049419460 0.665144180 C10 C 0.444884650 0.868862190 0.860251070 C11 C 0.396991650 0.911264420 0.856871440 C12 C 0.370686980 0.760347000 0.849474820 C13 C 0.312705630 0.566212030 0.837581130 C14 C 0.518633940 0.667964720 0.861160770 C15 C 0.483424630 0.761509670 0.916353090 C16 C 0.471976410 0.677466430 0.959389860 C17 C 0.438927260 0.786735500 1.006455370 C18 C 0.580391270 0.795843320 0.815659790 C19 C 0.650501270 0.740683050 0.774010970 C20 C 0.699025140 0.878838400 0.736369600 C21 C 0.465796210 0.681727500 0.856360290 C22 C 0.439528540 0.530608600 0.848957160 C23 C 0.391646930 0.572778920 0.845575020 H1 H 0.463957890 1.157251440 0.871335100 H2 H 0.413285390 1.202638570 0.970308110 H3 H 0.591810920 1.265862830 0.784931570 H4 H 0.380839740 1.055790680 0.859880430 H5 H 0.366444340 1.170613450 1.078049210 H6 H 0.742382110 1.303724650 0.687661280 H7 H 0.298077400 0.861350360 0.845540750 H8 H 0.534876470 0.522611260 0.858140140 H9 H 0.488121870 0.532935090 0.956384440 H10 H 0.666647800 0.596155320 0.771007880 H11 H 0.455676870 0.386085290 0.845956370 H12 H 0.427236970 0.626588440 1.066738260 H13 H 0.803175020 0.759698730 0.676349250 H14 H 0.358871250 0.317325370 0.834228580 O1 O 0.364692130 0.916993430 1.137480740 O2 O 0.858460040 1.091820380 0.624728190 O3 O 0.274889760 0.510791060 0.832099610 N1 N 0.387093380 1.041301660 1.062021340 N2 N 0.738741850 1.165818240 0.696862650 N3 N 0.323164740 0.752036270 0.844522610 N4 N 0.419834590 0.748304680 1.055929510 N5 N 0.771483190 0.872821470 0.690770990 N6 N 0.355905920 0.459039020 0.838431010 #END data_T2_00182 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 20.0789 _cell_length_b 20.0789 _cell_length_c 20.0789 _cell_angle_alpha 116.1102 _cell_angle_beta 116.1102 _cell_angle_gamma 116.1102 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108713740 0.468867240 0.949915730 C2 C -0.015022180 0.335775840 0.844018450 C3 C -0.123032420 0.288322660 0.784491940 C4 C -0.226370890 0.164247490 0.689843350 C5 C -0.419138540 -0.031299080 0.530503310 C6 C 0.186971010 0.496519600 1.051229710 C7 C 0.248837320 0.584251760 1.165978350 C8 C 0.315421780 0.595397960 1.245643620 C9 C 0.436259560 0.649414940 1.408003070 C10 C 0.159911360 0.481107960 0.911774450 C11 C 0.198977820 0.555843470 0.909215950 C12 C 0.242746260 0.553982070 0.871536250 C13 C 0.321468190 0.583986610 0.817318200 C14 C 0.117073000 0.332577790 0.887449070 C15 C -0.010473670 0.261620800 0.810030400 C16 C -0.113780470 0.137481180 0.715355490 C17 C -0.221811870 0.089920000 0.655776200 C18 C 0.191519500 0.422364030 1.017241510 C19 C 0.258089120 0.433408490 1.096840980 C20 C 0.319980830 0.521070320 1.211576610 C21 C 0.164459770 0.406952280 0.877786040 C22 C 0.208229700 0.405001150 0.840079200 C23 C 0.247305330 0.479654800 0.837469180 H1 H 0.105176930 0.526463540 0.976313550 H2 H -0.126539650 0.345598140 0.810739200 H3 H 0.245322850 0.641521210 1.192223190 H4 H 0.195455210 0.613106170 0.935458380 H5 H -0.380793500 0.112996760 0.612707390 H6 H 0.402335340 0.736200310 1.416064030 H7 H 0.297212980 0.676275510 0.875268210 H8 H 0.120602150 0.274975190 0.861046850 H9 H -0.110262870 0.080214800 0.689103500 H10 H 0.261599680 0.376136240 1.070586670 H11 H 0.211732700 0.347722500 0.813823070 H12 H -0.367570720 -0.102583550 0.513898640 H13 H 0.415560810 0.520622100 1.317256900 H14 H 0.310438210 0.460697020 0.776461920 O1 O -0.526850050 -0.118763380 0.451916780 O2 O 0.501749240 0.699782630 1.507076560 O3 O 0.363662530 0.621063170 0.796763500 N1 N -0.346265730 0.088819800 0.612870910 N2 N 0.386248110 0.671744010 1.364314160 N3 N 0.287953590 0.615719400 0.858500260 N4 N -0.339144120 -0.027285660 0.559655280 N5 N 0.393369160 0.555638050 1.311098400 N6 N 0.295074640 0.499613320 0.805284230 #END data_T2_00183 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 23.9488 _cell_length_b 23.9488 _cell_length_c 23.9488 _cell_angle_alpha 118.9409 _cell_angle_beta 118.9409 _cell_angle_gamma 118.9409 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688410150 0.366768370 0.662729870 C2 C 0.808962140 0.443550370 0.716647000 C3 C 0.746966650 0.344689060 0.596961950 C4 C 0.879091320 0.440022370 0.673345810 C5 C 1.038194380 0.531176660 0.728719980 C6 C 0.754892120 0.409646700 0.773795620 C7 C 0.647425490 0.282265670 0.702174910 C8 C 0.734068040 0.349079810 0.826637260 C9 C 0.809223590 0.387601910 0.970736530 C10 C 0.737550670 0.483398840 0.736310440 C11 C 0.615516540 0.418039980 0.633158700 C12 C 0.687589400 0.546890650 0.726077980 C13 C 0.735857890 0.699908370 0.811960460 C14 C 1.033776830 0.712292950 1.011588620 C15 C 0.996876410 0.631550670 0.906461450 C16 C 1.129209420 0.727106700 0.983069720 C17 C 1.067442480 0.628459770 0.863601510 C18 C 0.942807640 0.597648140 0.963611280 C19 C 1.029672370 0.664687330 1.088286670 C20 C 0.922419640 0.537517480 1.016893420 C21 C 0.925466340 0.671400490 0.926126200 C22 C 0.997761260 0.800459420 1.019268380 C23 C 0.875940140 0.735327660 0.916333260 H1 H 0.542450440 0.220740000 0.515292220 H2 H 0.601835620 0.199498680 0.450366150 H3 H 0.502297490 0.137073410 0.555578370 H4 H 0.470391900 0.272845290 0.486561320 H5 H 0.750081450 0.258610640 0.461973070 H6 H 0.540453910 0.127169890 0.683540680 H7 H 0.473297980 0.413087130 0.538174950 H8 H 1.179739370 0.858320430 1.159025040 H9 H 1.274334280 0.872304850 1.129664350 H10 H 1.174800190 0.809883620 1.234880610 H11 H 1.142892550 0.945653420 1.165861910 H12 H 1.296376920 0.805156060 1.013792370 H13 H 1.086748680 0.673715800 1.235360710 H14 H 1.019593210 0.959632520 1.089995340 O1 O 1.074049600 0.529484660 0.706766790 O2 O 0.798713230 0.356849010 0.997782620 O3 O 0.710512520 0.732383100 0.806850080 N1 N 0.865640070 0.385204320 0.595699510 N2 N 0.669563360 0.262253470 0.802949470 N3 N 0.606737450 0.529688690 0.666986850 N4 N 1.159859680 0.679558680 0.892894190 N5 N 0.963783350 0.556607770 1.100144240 N6 N 0.900957670 0.824043400 0.964181830 #END data_T2_00184 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 25.84 _cell_length_b 25.84 _cell_length_c 13.8598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381349850 0.480094620 0.205040960 C2 C 0.408800140 0.440378350 0.141173250 C3 C 0.405743650 0.437453530 0.041066000 C4 C 0.433761010 0.398324220 -0.003930710 C5 C 0.471895610 0.341905070 -0.111042550 C6 C 0.349276220 0.448988360 0.277444910 C7 C 0.296153960 0.453299300 0.291941790 C8 C 0.274097310 0.421411490 0.361581710 C9 C 0.219822150 0.378363480 0.466039510 C10 C 0.423786890 0.506882000 0.263583230 C11 C 0.433329700 0.559869560 0.266393170 C12 C 0.473955430 0.576669420 0.324335650 C13 C 0.535368210 0.623478300 0.407200310 C14 C 0.436638240 0.415693520 0.303128140 C15 C 0.438882600 0.405337710 0.194542750 C16 C 0.466935420 0.366176130 0.149626420 C17 C 0.463913450 0.363202130 0.049562800 C18 C 0.379358840 0.413947440 0.330814710 C19 C 0.357346410 0.382021120 0.400503180 C20 C 0.304249670 0.386289220 0.415075340 C21 C 0.453869590 0.471841100 0.316953010 C22 C 0.494521690 0.488591740 0.374954050 C23 C 0.504107800 0.541547440 0.377829100 H1 H 0.357983610 0.507311120 0.163583950 H2 H 0.382513680 0.464520050 -0.000147630 H3 H 0.272923150 0.480362900 0.250723100 H4 H 0.410097730 0.586929700 0.225168720 H5 H 0.422854030 0.401796010 -0.157765890 H6 H 0.192081170 0.435177700 0.370560940 H7 H 0.480968040 0.659574760 0.316672650 H8 H 0.460004680 0.388474850 0.344579820 H9 H 0.490171500 0.339118170 0.190847640 H10 H 0.380581630 0.354960270 0.441719460 H11 H 0.517755620 0.461527380 0.416165030 H12 H 0.510308360 0.299927470 -0.002612980 H13 H 0.279535420 0.333309820 0.525715800 H14 H 0.568421720 0.557706260 0.471827330 O1 O 0.484629330 0.320446390 -0.184963650 O2 O 0.181525680 0.364295510 0.508966750 O3 O 0.560962640 0.659024460 0.438177390 N1 N 0.439313100 0.384567490 -0.100367370 N2 N 0.223450180 0.415786840 0.393812490 N3 N 0.493658920 0.625684950 0.343429890 N4 N 0.486413640 0.329703980 -0.016806160 N5 N 0.270550620 0.360923070 0.477373360 N6 N 0.540759540 0.570821220 0.426990820 #END data_T2_00185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6861 _cell_length_b 15.0289 _cell_length_c 17.7623 _cell_angle_alpha 90.0 _cell_angle_beta 65.3653 _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 0.010298320 0.742910710 0.882036390 C2 C 0.058482950 0.840438540 0.865028130 C3 C 0.106955230 0.894084340 0.913187130 C4 C 0.146029810 0.981446690 0.887120360 C5 C 0.222221980 1.127974160 0.871428680 C6 C -0.150659820 0.737851540 0.886485780 C7 C -0.278098090 0.705226920 0.952698030 C8 C -0.414964930 0.706291440 0.944682350 C9 C -0.663463350 0.693543310 0.962299490 C10 C 0.111657190 0.691433660 0.804268200 C11 C 0.204832360 0.619803570 0.801343850 C12 C 0.288641050 0.581858890 0.724175180 C13 C 0.447425510 0.497119530 0.614163490 C14 C -0.006419320 0.802863030 0.749959010 C15 C 0.049386860 0.873058480 0.793164640 C16 C 0.088452660 0.960437880 0.767007280 C17 C 0.136912680 1.014142490 0.815089790 C18 C -0.159756160 0.770471790 0.814621910 C19 C -0.296600730 0.771581320 0.806516660 C20 C -0.424082520 0.738987410 0.872651770 C21 C 0.102561110 0.724053920 0.732404210 C22 C 0.186329480 0.686157580 0.655163390 C23 C 0.279523980 0.614554570 0.652144730 H1 H 0.017363970 0.717576250 0.937856660 H2 H 0.113990680 0.868884640 0.968683010 H3 H -0.271065600 0.680033570 1.008196670 H4 H 0.211860850 0.594617530 0.856845890 H5 H 0.216832600 1.050553070 0.971202910 H6 H -0.594010800 0.652822030 1.054391790 H7 H 0.423023320 0.473016060 0.735675460 H8 H -0.013484320 0.828203270 0.694140390 H9 H 0.081438680 0.985624040 0.711501610 H10 H -0.303617690 0.796773690 0.751013710 H11 H 0.179307850 0.711357020 0.599663820 H12 H 0.190389040 1.145384500 0.762284910 H13 H -0.620454810 0.747651540 0.845473160 H14 H 0.396577200 0.567846320 0.526757560 O1 O 0.266815560 1.199863560 0.882651870 O2 O -0.798169350 0.677460290 0.991910640 O3 O 0.537649010 0.441306020 0.573297960 N1 N 0.197711770 1.051420350 0.919718760 N2 N -0.560744290 0.679400250 0.997537290 N3 N 0.390533200 0.511195570 0.699420160 N4 N 0.183470110 1.102493780 0.807201190 N5 N -0.574986310 0.730474220 0.885019940 N6 N 0.376291600 0.562269480 0.586902550 #END data_T2_00186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0163 _cell_length_b 10.9346 _cell_length_c 21.3596 _cell_angle_alpha 90.0 _cell_angle_beta 73.6595 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371309930 0.692193710 0.809034570 C2 C 0.390024190 0.556956970 0.811351640 C3 C 0.443571970 0.510051820 0.833981170 C4 C 0.452189450 0.383729650 0.832057420 C5 C 0.487722370 0.185256300 0.839214760 C6 C 0.374526210 0.719485680 0.738005910 C7 C 0.415047670 0.809267040 0.698942570 C8 C 0.410628490 0.819667760 0.635316090 C9 C 0.422094560 0.873529150 0.528606460 C10 C 0.294689720 0.703539660 0.847882880 C11 C 0.268085470 0.779874640 0.901224640 C12 C 0.196526400 0.776817840 0.930028680 C13 C 0.084080340 0.805836340 0.993910010 C14 C 0.291346800 0.550931620 0.765353590 C15 C 0.346516080 0.480096290 0.787584800 C16 C 0.355070780 0.353706730 0.785636260 C17 C 0.408580170 0.306690250 0.808235370 C18 C 0.331017910 0.642624470 0.714238810 C19 C 0.326545620 0.652920110 0.650597170 C20 C 0.367019270 0.742628200 0.611493770 C21 C 0.251181320 0.626678340 0.824115880 C22 C 0.179583980 0.623528670 0.852879370 C23 C 0.152917180 0.699778650 0.906206680 H1 H 0.405106100 0.751891570 0.827495140 H2 H 0.477167540 0.569416890 0.852341430 H3 H 0.448647440 0.868626050 0.717300990 H4 H 0.301690250 0.839226830 0.919580730 H5 H 0.537748520 0.333847020 0.869367050 H6 H 0.477660570 0.963970770 0.585006760 H7 H 0.168216610 0.901972600 1.010996240 H8 H 0.257553770 0.491227410 0.746892690 H9 H 0.321463160 0.294350810 0.767286000 H10 H 0.292942120 0.593558260 0.632245080 H11 H 0.145985400 0.564160390 0.834524680 H12 H 0.411263960 0.110401060 0.800273240 H13 H 0.351174900 0.740526920 0.515912950 H14 H 0.041731760 0.678528450 0.941901490 O1 O 0.519385900 0.096924540 0.849745070 O2 O 0.440457810 0.924559860 0.476259340 O3 O 0.034026580 0.843117020 1.035772000 N1 N 0.499309410 0.308108850 0.850353880 N2 N 0.443111580 0.897506020 0.584364210 N3 N 0.153661230 0.839542310 0.982813700 N4 N 0.431188170 0.187767150 0.813141940 N5 N 0.374990700 0.777163810 0.547152040 N6 N 0.085540120 0.719199980 0.945601680 #END data_T2_00187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2461 _cell_length_b 16.3078 _cell_length_c 17.4411 _cell_angle_alpha 90.0 _cell_angle_beta 141.757 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832548290 0.323207150 0.299838340 C2 C 0.796022430 0.233775030 0.258535270 C3 C 0.825320700 0.197940340 0.203397470 C4 C 0.783356310 0.115305180 0.172525370 C5 C 0.736983830 -0.016774590 0.104925570 C6 C 0.657904720 0.358008770 0.233061440 C7 C 0.571020510 0.426656760 0.156481860 C8 C 0.412861480 0.448530500 0.104177340 C9 C 0.152071400 0.509328880 -0.002959030 C10 C 0.957054120 0.320911180 0.437486250 C11 C 1.121736220 0.358337020 0.532799710 C12 C 1.215209430 0.348975140 0.652428900 C13 C 1.418832880 0.352121070 0.862612000 C14 C 0.705785420 0.239962750 0.343051130 C15 C 0.727050750 0.188481780 0.282047550 C16 C 0.685023020 0.105807660 0.251224430 C17 C 0.714224370 0.069906590 0.196092360 C18 C 0.588932340 0.312715220 0.256573680 C19 C 0.430721390 0.334522970 0.204309250 C20 C 0.343728870 0.403131850 0.127744020 C21 C 0.888081940 0.275617540 0.460998660 C22 C 0.981437520 0.266203830 0.580626610 C23 C 1.146077720 0.303576670 0.675995920 H1 H 0.886119850 0.358386360 0.281572730 H2 H 0.878603770 0.232922740 0.185252000 H3 H 0.624296030 0.461635630 0.138328330 H4 H 1.175002470 0.393312000 0.514636510 H5 H 0.839962010 0.074273710 0.089046780 H6 H 0.304483140 0.555927570 -0.009711270 H7 H 1.464204400 0.411986190 0.782708750 H8 H 0.652210370 0.204779460 0.361311460 H9 H 0.631771440 0.070828820 0.269396240 H10 H 0.377462300 0.299540700 0.222473130 H11 H 0.928168600 0.231217990 0.598780760 H12 H 0.639450800 -0.057400880 0.157400380 H13 H 0.103972800 0.424254360 0.058644040 H14 H 1.263691360 0.280313010 0.851062080 O1 O 0.730464270 -0.077178180 0.061087840 O2 O 0.027159540 0.555447830 -0.068611970 O3 O 1.550381820 0.366381370 0.972177160 N1 N 0.795620730 0.061545550 0.117638040 N2 N 0.294728100 0.512070870 0.025246730 N3 N 1.379484660 0.377452440 0.766456300 N4 N 0.687631160 -0.009370680 0.154451640 N5 N 0.186737720 0.441154350 0.062059620 N6 N 1.271494690 0.306535820 0.803269570 #END data_T2_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 11.1482 _cell_length_b 20.1308 _cell_length_c 14.1046 _cell_angle_alpha 90.0 _cell_angle_beta 49.3902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267523630 0.338980500 0.063641390 C2 C 0.289946010 0.264295140 0.037323370 C3 C 0.279894570 0.215679100 0.112391940 C4 C 0.304147980 0.150188150 0.071991090 C5 C 0.333966740 0.036681670 0.047828620 C6 C 0.418540560 0.372047190 -0.050435280 C7 C 0.516661300 0.414050590 -0.049180920 C8 C 0.649097390 0.439203670 -0.163410430 C9 C 0.878549350 0.492988210 -0.323816890 C10 C 0.135782650 0.360086240 0.063551540 C11 C -0.003878430 0.392007210 0.160669590 C12 C -0.109286080 0.407069880 0.142331560 C13 C -0.318799560 0.442227930 0.158903710 C14 C 0.328531160 0.308981780 -0.141803240 C15 C 0.323140160 0.247972930 -0.074459270 C16 C 0.347415950 0.182477380 -0.114988790 C17 C 0.337419220 0.133827960 -0.040051360 C18 C 0.451735170 0.355724850 -0.162218730 C19 C 0.584183390 0.380848380 -0.276563970 C20 C 0.682369180 0.422843450 -0.275453330 C21 C 0.168977030 0.343763860 -0.048231870 C22 C 0.063643610 0.358805260 -0.066712350 C23 C -0.076015000 0.390709750 0.030289360 H1 H 0.241741970 0.351656600 0.150467840 H2 H 0.254243570 0.228288060 0.198727290 H3 H 0.491017530 0.426655560 0.037153020 H4 H -0.029513310 0.404607730 0.247001720 H5 H 0.282676690 0.084684050 0.202970460 H6 H 0.781233970 0.502439180 -0.137270050 H7 H -0.314939760 0.455951460 0.304666600 H8 H 0.354316200 0.296301510 -0.228629560 H9 H 0.373037060 0.169874310 -0.201314600 H10 H 0.609811640 0.368241450 -0.362891200 H11 H 0.089281230 0.346194140 -0.153041820 H12 H 0.379177170 0.037232680 -0.121998560 H13 H 0.877733540 0.454989250 -0.462239390 H14 H -0.218437650 0.408501370 -0.020303730 O1 O 0.341246520 -0.021483050 0.065422160 O2 O 0.996057640 0.527216900 -0.381459350 O3 O -0.443698650 0.466150110 0.199000160 N1 N 0.302799830 0.090734260 0.122859280 N2 N 0.769155920 0.481488930 -0.195399280 N3 N -0.256161130 0.438023840 0.217964520 N4 N 0.354772100 0.065178360 -0.052160030 N5 N 0.821128910 0.455932710 -0.370418830 N6 N -0.204188570 0.412467610 0.042945000 #END data_T2_00189 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 27.5469 _cell_length_b 27.5469 _cell_length_c 13.065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214264710 0.653028960 0.054066240 C2 C 0.203250950 0.629667510 -0.049580520 C3 C 0.221751730 0.585747900 -0.084949700 C4 C 0.207255410 0.570656700 -0.181859650 C5 C 0.194915590 0.530220410 -0.333863350 C6 C 0.234220290 0.703653580 0.030724550 C7 C 0.278772300 0.721959270 0.062884340 C8 C 0.290328960 0.769108400 0.033527110 C9 C 0.326066490 0.843537510 0.006206660 C10 C 0.165164580 0.660846750 0.106211220 C11 C 0.151644900 0.643141920 0.201823490 C12 C 0.105115140 0.654268010 0.235929570 C13 C 0.033647990 0.662211050 0.325733150 C14 C 0.155548050 0.704331350 -0.055391220 C15 C 0.171303110 0.657581250 -0.109136260 C16 C 0.156765630 0.642528080 -0.206094230 C17 C 0.175233280 0.598635310 -0.241553860 C18 C 0.202272320 0.731567520 -0.028831700 C19 C 0.213785510 0.778739970 -0.058261620 C20 C 0.258306890 0.797087120 -0.026167390 C21 C 0.133216520 0.688760640 0.046654970 C22 C 0.086658540 0.699922380 0.080678190 C23 C 0.073093070 0.682246560 0.176235550 H1 H 0.239080380 0.631346270 0.100322910 H2 H 0.246421670 0.564189650 -0.038946050 H3 H 0.303444020 0.700399840 0.108881260 H4 H 0.176318840 0.621581240 0.247812640 H5 H 0.240507680 0.502190150 -0.219138150 H6 H 0.360574350 0.789034340 0.092205790 H7 H 0.092865000 0.623021050 0.384713810 H8 H 0.130733230 0.726012250 -0.101653630 H9 H 0.132088360 0.664085610 -0.252081890 H10 H 0.189110010 0.800296350 -0.104255860 H11 H 0.061985320 0.721477770 0.034676310 H12 H 0.147630520 0.583339510 -0.392276010 H13 H 0.267696890 0.870184390 -0.080930230 H14 H -0.000011870 0.704171360 0.211576780 O1 O 0.196942850 0.500164780 -0.401322170 O2 O 0.354639740 0.876917600 0.007617830 O3 O 0.003020230 0.658865050 0.391800050 N1 N 0.218483890 0.529694090 -0.239365270 N2 N 0.330795620 0.798001720 0.051848940 N3 N 0.080390990 0.642728900 0.325469070 N4 N 0.168462740 0.573398930 -0.332612360 N5 N 0.280774630 0.841706500 -0.041398770 N6 N 0.030369840 0.686433660 0.232221430 #END data_T2_00190 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 64.5315 _cell_length_b 64.5315 _cell_length_c 7.0431 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142865720 0.750008900 -0.097913560 C2 C 0.132752430 0.768956860 -0.006017530 C3 C 0.122600610 0.784886160 -0.101387480 C4 C 0.114398740 0.800821860 0.008385210 C5 C 0.098413050 0.830233700 0.121415410 C6 C 0.165456400 0.750011600 -0.032116350 C7 C 0.182811230 0.750009870 -0.149437890 C8 C 0.202121460 0.750008610 -0.061617720 C9 C 0.236908660 0.750005550 0.010894860 C10 C 0.132759740 0.731057680 -0.006005100 C11 C 0.122614540 0.715123310 -0.101364260 C12 C 0.114416620 0.699186770 0.008422930 C13 C 0.098434050 0.669774410 0.121479170 C14 C 0.146336480 0.750011110 0.267081570 C15 C 0.134640880 0.768958020 0.192576690 C16 C 0.126441960 0.784888580 0.302579630 C17 C 0.116291570 0.800823040 0.207441130 C18 C 0.167344880 0.750012790 0.166479130 C19 C 0.186652600 0.750012310 0.254533480 C20 C 0.204014340 0.750009810 0.137438580 C21 C 0.134648190 0.731058860 0.192590530 C22 C 0.126455920 0.715125780 0.302604810 C23 C 0.116309440 0.699187910 0.207478430 H1 H 0.141398690 0.750008690 -0.252170100 H2 H 0.121141080 0.784883250 -0.254762650 H3 H 0.181351810 0.750008590 -0.302813130 H4 H 0.121155280 0.715123930 -0.254739780 H5 H 0.099570600 0.823452870 -0.170368350 H6 H 0.226363590 0.750001610 -0.271550270 H7 H 0.099587090 0.676554440 -0.170307530 H8 H 0.147803140 0.750012720 0.421338390 H9 H 0.127899270 0.784887560 0.455956550 H10 H 0.188110010 0.750012920 0.407910340 H11 H 0.127913620 0.715128220 0.455981580 H12 H 0.105060580 0.823456310 0.406975220 H13 H 0.231853740 0.750004590 0.305793440 H14 H 0.105077480 0.676557650 0.407036130 O1 O 0.089062530 0.846475530 0.128872000 O2 O 0.255596640 0.749999630 -0.004023420 O3 O 0.089082150 0.653533490 0.128953260 N1 N 0.103568330 0.818706150 -0.039345010 N2 N 0.222168750 0.750003910 -0.133988940 N3 N 0.103590160 0.681299600 -0.039293250 N4 N 0.106525080 0.818707950 0.271596330 N5 N 0.225125530 0.750005860 0.176952530 N6 N 0.106546890 0.681301500 0.271648540 #END data_T2_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 12.7863 _cell_length_b 11.8332 _cell_length_c 17.3599 _cell_angle_alpha 90.0 _cell_angle_beta 67.2048 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156037890 0.222512980 0.564888820 C2 C 0.252125290 0.282153920 0.580535970 C3 C 0.244070170 0.332285170 0.655152190 C4 C 0.341613220 0.382427810 0.656761480 C5 C 0.475533090 0.474991760 0.691604060 C6 C 0.145614640 0.282179960 0.490015400 C7 C 0.047980190 0.332349340 0.488500850 C8 C 0.055924090 0.382516930 0.413959840 C9 C 0.024483270 0.475109890 0.308266180 C10 C 0.198847950 0.103176330 0.535278490 C11 C 0.145999290 0.002833690 0.571843380 C12 C 0.198744080 -0.097545340 0.535396080 C13 C 0.249991180 -0.282799170 0.500010520 C14 C 0.343905240 0.222493640 0.434978800 C15 C 0.354344010 0.282143230 0.509851740 C16 C 0.451996810 0.332263620 0.511371160 C17 C 0.444069630 0.382417070 0.585912940 C18 C 0.247834010 0.282169460 0.419330710 C19 C 0.255909110 0.332327880 0.344718390 C20 C 0.158380640 0.382506500 0.343111100 C21 C 0.301067470 0.103165680 0.464593810 C22 C 0.353926960 0.002812410 0.428061630 C23 C 0.301200250 -0.097556170 0.464547680 H1 H 0.076641620 0.222524030 0.619793490 H2 H 0.165125520 0.332281000 0.709742010 H3 H -0.030962390 0.332353150 0.543092440 H4 H 0.067058870 0.002846990 0.626436900 H5 H 0.307890920 0.453670050 0.778153210 H6 H -0.105049240 0.453767670 0.427204060 H7 H 0.101416980 -0.240085440 0.602757350 H8 H 0.423304350 0.222488160 0.380076550 H9 H 0.530941340 0.332243190 0.456781230 H10 H 0.334855670 0.332315300 0.290130180 H11 H 0.432875480 0.002809350 0.373474990 H12 H 0.605056460 0.453639190 0.572663570 H13 H 0.192115420 0.453735000 0.221713440 H14 H 0.398581450 -0.240116290 0.397266450 O1 O 0.521198310 0.526111340 0.730407750 O2 O -0.021174460 0.526227290 0.269456320 O3 O 0.250012370 -0.385099280 0.500040390 N1 N 0.363108170 0.438714920 0.719405750 N2 N -0.023145950 0.438820640 0.391136290 N3 N 0.169959950 -0.210195790 0.555329830 N4 N 0.523153290 0.438698060 0.608734640 N5 N 0.136899380 0.438804510 0.280465260 N6 N 0.330005500 -0.210212260 0.444658760 #END data_T2_00192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.6724 _cell_length_b 22.6146 _cell_length_c 31.5318 _cell_angle_alpha 90.0 _cell_angle_beta 132.1657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151615420 1.138103620 0.344899730 C2 C 0.165554120 1.100864480 0.388680860 C3 C 0.055193550 1.061549610 0.376627000 C4 C 0.089897410 1.031718680 0.422642660 C5 C 0.090595330 0.972528310 0.482219330 C6 C 0.173743690 1.202423110 0.364133940 C7 C 0.070259450 1.248525170 0.331437300 C8 C 0.111852710 1.304129710 0.356804410 C9 C 0.125273530 1.402610420 0.378269900 C10 C 0.292080830 1.122564300 0.352530890 C11 C 0.288097140 1.101494800 0.310084100 C12 C 0.429212100 1.089906790 0.325699630 C13 C 0.626309050 1.064374390 0.329168760 C14 C 0.409746940 1.154986790 0.448209820 C15 C 0.306003870 1.110050670 0.444891950 C16 C 0.340886900 1.080235460 0.490967890 C17 C 0.230673690 1.040926180 0.478984430 C18 C 0.314194210 1.211609400 0.420345400 C19 C 0.355955720 1.267211110 0.445779420 C20 C 0.252629070 1.313337360 0.413146330 C21 C 0.432531550 1.131750510 0.408742390 C22 C 0.573791720 1.120180760 0.424425570 C23 C 0.569988140 1.099114280 0.382041260 H1 H 0.042520070 1.130967440 0.301238860 H2 H -0.053268460 1.054453260 0.333212990 H3 H -0.038208200 1.241428130 0.288024830 H4 H 0.179622740 1.094397170 0.266673380 H5 H -0.097495460 0.973879160 0.393273440 H6 H -0.065740180 1.367621400 0.298105380 H7 H 0.392948440 1.057955490 0.253158190 H8 H 0.518838270 1.162121190 0.491872090 H9 H 0.449365760 1.087327920 0.534378590 H10 H 0.464429060 1.274302930 0.489191640 H11 H 0.682258480 1.127272320 0.467839550 H12 H 0.310813110 1.000584680 0.556687660 H13 H 0.342569910 1.394327610 0.461519200 H14 H 0.801257410 1.084662250 0.416572230 O1 O 0.052110390 0.937298990 0.499562660 O2 O 0.093827680 1.454454570 0.374563380 O3 O 0.696281460 1.047722410 0.315530260 N1 N 0.007959770 0.990332390 0.425906310 N2 N 0.037653220 1.358631720 0.336890390 N3 N 0.466702680 1.068993870 0.294843380 N4 N 0.227863680 1.004715240 0.513916660 N5 N 0.257556730 1.373014580 0.424900900 N6 N 0.686606610 1.083376610 0.382853960 #END data_T2_00193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4344 _cell_length_b 25.4953 _cell_length_c 15.6732 _cell_angle_alpha 90.0 _cell_angle_beta 118.3164 _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 0.553416560 0.127796050 0.129874200 C2 C 0.497407840 0.181750770 0.152983900 C3 C 0.614458620 0.227125920 0.172386990 C4 C 0.536447630 0.272511850 0.191804410 C5 C 0.477655290 0.356273070 0.227657050 C6 C 0.549075250 0.089980920 0.204649900 C7 C 0.709593780 0.058176650 0.267519180 C8 C 0.675046960 0.026362840 0.330402440 C9 C 0.696459760 -0.032353030 0.446458780 C10 C 0.376400830 0.111656030 0.031975730 C11 C 0.391716010 0.098098360 -0.050357060 C12 C 0.211931410 0.084540260 -0.132712060 C13 C -0.034707130 0.059520070 -0.284707220 C14 C 0.206331960 0.127795910 0.129875090 C15 C 0.308558670 0.181750610 0.152984280 C16 C 0.230314310 0.227125720 0.172387850 C17 C 0.347159370 0.272511720 0.191804750 C18 C 0.360225010 0.089980780 0.204650440 C19 C 0.325445460 0.058176580 0.267520090 C20 C 0.485758590 0.026362690 0.330403090 C21 C 0.187550300 0.111655920 0.031976120 C22 C 0.007570030 0.098098190 -0.050355990 C23 C 0.022643490 0.084540100 -0.132711770 H1 H 0.700105420 0.127797750 0.129875480 H2 H 0.760298380 0.227124150 0.172376620 H3 H 0.855439070 0.058177750 0.267514360 H4 H 0.537568150 0.098102650 -0.050355190 H5 H 0.743897570 0.336967110 0.219392050 H6 H 0.944206500 -0.018824920 0.419698310 H7 H 0.274826630 0.065298280 -0.249680350 H8 H 0.059646290 0.127797410 0.129877000 H9 H 0.084454400 0.227124070 0.172378090 H10 H 0.179591020 0.058177720 0.267515780 H11 H -0.138277630 0.098102260 -0.050353380 H12 H 0.194884410 0.336966830 0.219393240 H13 H 0.395192100 -0.018826330 0.419698530 H14 H -0.274186290 0.065296850 -0.249678520 O1 O 0.497453420 0.402528830 0.247455720 O2 O 0.760537250 -0.064784990 0.510536310 O3 O -0.118649060 0.045712070 -0.368648920 N1 N 0.611438400 0.323449960 0.213598050 N2 N 0.798814140 -0.009347350 0.400971530 N3 N 0.172698640 0.069323960 -0.225143100 N4 N 0.315754890 0.323449730 0.213598530 N5 N 0.503131000 -0.009347370 0.400972530 N6 N -0.122985070 0.069323970 -0.225142400 #END data_T2_00194 loop_ _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 7.3471 _cell_length_b 15.7232 _cell_length_c 21.8017 _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 0.736000540 0.116366490 0.798257350 C2 C 0.749989490 0.205871530 0.825347400 C3 C 0.607580610 0.252440170 0.850727290 C4 C 0.648354400 0.333114210 0.873040380 C5 C 0.643617680 0.467129050 0.915550710 C6 C 0.807091530 0.122788890 0.732472740 C7 C 0.712698420 0.099491360 0.679736950 C8 C 0.801509580 0.110275450 0.623919500 C9 C 0.885432270 0.115295490 0.522242520 C10 C 0.873829830 0.061904300 0.833225500 C11 C 0.835540080 -0.012567300 0.865227550 C12 C 0.980462780 -0.052964890 0.894172470 C13 C 1.167942880 -0.142402080 0.948934960 C14 C 1.061954630 0.177012590 0.792798680 C15 C 0.927341580 0.238868970 0.822377320 C16 C 0.968338210 0.319561580 0.844685800 C17 C 0.826118790 0.366188380 0.870063440 C18 C 0.984444650 0.155786630 0.729502580 C19 C 1.073459700 0.166613610 0.673695450 C20 C 0.979274210 0.143349820 0.620942380 C21 C 1.051183120 0.094902050 0.830255420 C22 C 1.196299320 0.054554590 0.859185950 C23 C 1.158226840 -0.019890840 0.891195560 H1 H 0.598241330 0.090738620 0.800564730 H2 H 0.470616840 0.226948630 0.853024670 H3 H 0.575729280 0.074006020 0.682033710 H4 H 0.698564560 -0.038045500 0.867523370 H5 H 0.407401690 0.392086850 0.909727040 H6 H 0.628790520 0.069974080 0.549653130 H7 H 0.887415380 -0.165930200 0.940297990 H8 H 1.199709360 0.202645860 0.790492080 H9 H 1.105315150 0.345038930 0.842395800 H10 H 1.210431380 0.192097020 0.671404820 H11 H 1.333265020 0.080044970 0.856894080 H12 H 0.922990910 0.488015690 0.901092640 H13 H 1.144381520 0.165901140 0.541018380 H14 H 1.403005690 -0.070002280 0.931662450 O1 O 0.591918480 0.532004070 0.939848450 O2 O 0.882706640 0.108920690 0.466915990 O3 O 1.222386950 -0.200916260 0.980007520 N1 N 0.541467460 0.395256560 0.900638800 N2 N 0.748541790 0.093968350 0.563829970 N3 N 0.990463950 -0.126706220 0.929215410 N4 N 0.819149760 0.446921030 0.895988570 N5 N 1.026223760 0.145633360 0.559179650 N6 N 1.268146320 -0.075041280 0.924565260 #END data_T2_00195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6626 _cell_length_b 21.1207 _cell_length_c 9.9198 _cell_angle_alpha 90.0 _cell_angle_beta 62.076 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738555790 0.171986940 0.206068820 C2 C 0.729114360 0.121589010 0.322306790 C3 C 0.732162570 0.132499090 0.458656030 C4 C 0.722123380 0.080086670 0.549187970 C5 C 0.709332280 0.010997020 0.736272150 C6 C 0.835935670 0.152051310 0.054185480 C7 C 0.928837720 0.188578770 -0.034964260 C8 C 1.008662870 0.161790960 -0.169986470 C9 C 1.161705680 0.139996530 -0.399169240 C10 C 0.634667560 0.165284210 0.185944120 C11 C 0.558311870 0.212930850 0.207643750 C12 C 0.468834710 0.197263690 0.183511220 C13 C 0.309411760 0.195992140 0.158994030 C14 C 0.715253820 0.059332510 0.124507910 C15 C 0.716435670 0.060293680 0.277929210 C16 C 0.706372460 0.007816140 0.368386450 C17 C 0.709415160 0.018648830 0.504707330 C18 C 0.823257070 0.090755550 0.009807580 C19 C 0.903047310 0.063894460 -0.125234510 C20 C 0.995954970 0.100352940 -0.214467400 C21 C 0.621988760 0.103988420 0.141566350 C22 C 0.532521840 0.088247250 0.117373730 C23 C 0.456126440 0.135826000 0.139030640 H1 H 0.748404740 0.219596830 0.240542350 H2 H 0.741944420 0.179840050 0.492928420 H3 H 0.938624070 0.235917860 -0.000686530 H4 H 0.568103850 0.260267850 0.241927200 H5 H 0.729244500 0.108938620 0.752531330 H6 H 1.143387630 0.227040530 -0.286975350 H7 H 0.363109420 0.278298510 0.224057230 H8 H 0.705406620 0.011720940 0.090041580 H9 H 0.696570390 -0.039520870 0.334113460 H10 H 0.893249710 0.016555630 -0.159502340 H11 H 0.522730210 0.040906300 0.083110780 H12 H 0.692385630 -0.069256310 0.623519400 H13 H 1.106528280 0.048846100 -0.415989940 H14 H 0.326251820 0.100103820 0.095041940 O1 O 0.705777260 -0.010192590 0.851868190 O2 O 1.249720060 0.144929270 -0.513463660 O3 O 0.224871860 0.212250710 0.157762500 N1 N 0.721770070 0.074019780 0.688990090 N2 N 1.109161430 0.184487090 -0.283339220 N3 N 0.379323120 0.232438120 0.194624320 N4 N 0.701918740 -0.021951050 0.619507720 N5 N 1.089310570 0.088516060 -0.352821280 N6 N 0.359471880 0.136467030 0.125142380 #END data_T2_00196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4605 _cell_length_b 17.8582 _cell_length_c 12.8873 _cell_angle_alpha 90.0 _cell_angle_beta 95.8549 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105074330 0.255631470 0.078459910 C2 C 0.010630730 0.248170110 -0.006553290 C3 C -0.089259880 0.283122150 -0.007128470 C4 C -0.164839100 0.269108780 -0.091987930 C5 C -0.314958340 0.264612030 -0.211799720 C6 C 0.133197220 0.176009970 0.115645740 C7 C 0.136377500 0.150266510 0.217847140 C8 C 0.163903870 0.075547480 0.235785300 C9 C 0.204081210 -0.040975750 0.305689040 C10 C 0.201016260 0.283147980 0.023740130 C11 C 0.261192440 0.347506200 0.048635270 C12 C 0.345721010 0.362913890 -0.010756400 C13 C 0.491096680 0.412729630 -0.083576090 C14 C 0.148377120 0.168515450 -0.071489540 C15 C 0.034192040 0.200770210 -0.088140890 C16 C -0.041333330 0.186704440 -0.173088620 C17 C -0.141223040 0.221598720 -0.173765240 C18 C 0.156758550 0.128609680 0.034057670 C19 C 0.184304350 0.053847830 0.051885130 C20 C 0.187519840 0.028037130 0.154007960 C21 C 0.224577630 0.235747760 -0.057848120 C22 C 0.309119030 0.251087920 -0.117325650 C23 C 0.369337080 0.315403960 -0.092533540 H1 H 0.086769650 0.292448880 0.141831380 H2 H -0.107447210 0.319734270 0.055880480 H3 H 0.118182030 0.186876870 0.280855080 H4 H 0.242987540 0.384114330 0.111642360 H5 H -0.311883280 0.329072990 -0.075015240 H6 H 0.163309570 0.049308890 0.398748510 H7 H 0.426047600 0.464680210 0.042362780 H8 H 0.166674510 0.131697750 -0.134863310 H9 H -0.023128110 0.150102010 -0.236101680 H10 H 0.202501590 0.017243650 -0.011128880 H11 H 0.327307230 0.214481210 -0.180340250 H12 H -0.243387350 0.191274290 -0.312202930 H13 H 0.231808020 -0.088489850 0.161561580 H14 H 0.494545070 0.326880540 -0.194823590 O1 O -0.404379780 0.275247210 -0.255383870 O2 O 0.219767300 -0.092201870 0.366875090 O3 O 0.564845190 0.453364570 -0.101221610 N1 N -0.269943940 0.294177860 -0.117004790 N2 N 0.174529600 0.032487510 0.326144770 N3 N 0.420310670 0.421005220 -0.007190190 N4 N -0.233053700 0.219963350 -0.244747520 N5 N 0.211419200 -0.041727230 0.198401940 N6 N 0.457200430 0.346790580 -0.134933270 #END data_T2_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 42.8333 _cell_length_b 7.3369 _cell_length_c 11.4299 _cell_angle_alpha 90.0 _cell_angle_beta 38.9463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124583180 0.200503450 0.593565410 C2 C 0.111673290 0.168716680 0.502468680 C3 C 0.089765770 0.294764910 0.491372110 C4 C 0.080998050 0.239310310 0.402380650 C5 C 0.059068510 0.216196450 0.272176700 C6 C 0.097928350 0.050785680 0.740046450 C7 C 0.064453990 0.077645590 0.928777240 C8 C 0.044122410 -0.077020420 1.039646840 C9 C 0.000858260 -0.283223190 1.278278090 C10 C 0.180152090 0.161172370 0.443382870 C11 C 0.215817380 0.280875510 0.382613400 C12 C 0.264641990 0.219082090 0.243913250 C13 C 0.349012040 0.184287080 0.021933560 C14 C 0.147976500 -0.122438640 0.454969240 C15 C 0.124401680 -0.006996480 0.427058370 C16 C 0.115656950 -0.062658970 0.337977380 C17 C 0.093756050 0.063188700 0.326794900 C18 C 0.110656740 -0.124928680 0.664635860 C19 C 0.090345410 -0.279781960 0.775380760 C20 C 0.056880290 -0.253142570 0.964061420 C21 C 0.192880560 -0.014542000 0.367971940 C22 C 0.241708580 -0.076550210 0.229218180 C23 C 0.277399990 0.042960860 0.168327630 H1 H 0.114695510 0.336988180 0.652139470 H2 H 0.079940740 0.430472990 0.549600350 H3 H 0.054625850 0.213353670 0.987008790 H4 H 0.205985520 0.416583450 0.440849460 H5 H 0.047092090 0.456639580 0.403089980 H6 H -0.006195500 -0.000580330 1.324174250 H7 H 0.312535750 0.427436290 0.173973080 H8 H 0.157862180 -0.258921840 0.396394390 H9 H 0.125492340 -0.198360100 0.279724930 H10 H 0.100177750 -0.415483130 0.717131630 H11 H 0.251537170 -0.212252110 0.170974230 H12 H 0.084095380 -0.054185130 0.183860580 H13 H 0.030808440 -0.511405900 1.104945230 H14 H 0.349538890 -0.083390230 -0.045253600 O1 O 0.043435740 0.252062300 0.221143760 O2 O -0.026549220 -0.348466190 1.430922150 O3 O 0.392082590 0.213712890 -0.079803650 N1 N 0.060201790 0.328308670 0.367410880 N2 N 0.010351810 -0.099368140 1.228985080 N3 N 0.308484310 0.300970010 0.153150800 N4 N 0.080130830 0.053192580 0.249339820 N5 N 0.030280590 -0.374484420 1.110914380 N6 N 0.328413250 0.025853660 0.035079500 #END data_T2_00198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5165 _cell_length_b 32.0921 _cell_length_c 19.848 _cell_angle_alpha 90.0 _cell_angle_beta 21.681 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318759120 0.169072450 0.945745380 C2 C 0.627375710 0.171179240 0.792435750 C3 C 0.715734660 0.192894090 0.797757150 C4 C 1.007501210 0.190905750 0.643573620 C5 C 1.457207660 0.197592870 0.428629820 C6 C 0.334852780 0.184402510 0.863435240 C7 C 0.177211150 0.217243620 0.928455530 C8 C 0.222903650 0.226379760 0.833994340 C9 C 0.218444640 0.253592810 0.729289010 C10 C 0.241456810 0.122783520 0.987336490 C11 C 0.005354410 0.103810160 1.156519450 C12 C -0.027417980 0.061119440 1.166242490 C13 C -0.176679930 -0.007319010 1.253815120 C14 C 0.680570760 0.126888820 0.661995240 C15 C 0.824237350 0.148227060 0.638047220 C16 C 1.116178050 0.146206320 0.483710060 C17 C 1.204820580 0.167900190 0.488826160 C18 C 0.531715890 0.161450230 0.709045560 C19 C 0.577659190 0.170555360 0.614404970 C20 C 0.420223670 0.203374240 0.679246310 C21 C 0.438320080 0.099831170 0.832946760 C22 C 0.405800140 0.057122240 0.842470570 C23 C 0.169900820 0.038113900 1.011495440 H1 H 0.165855720 0.186901080 1.065662230 H2 H 0.563679370 0.210616480 0.917004000 H3 H 0.025172260 0.234968190 1.047693870 H4 H -0.146665820 0.121537410 1.275747970 H5 H 1.090140560 0.226762730 0.684754540 H6 H -0.043972120 0.278027940 0.960020190 H7 H -0.405654190 0.039165340 1.440203250 H8 H 0.833489400 0.109061560 0.542071550 H9 H 1.268200080 0.128476380 0.364485210 H10 H 0.729697240 0.152827590 0.495171800 H11 H 0.557856320 0.039397140 0.723227530 H12 H 1.662448010 0.160037250 0.235923320 H13 H 0.528330380 0.211302010 0.511191040 H14 H 0.166650120 -0.027560010 0.991372560 O1 O 1.651067250 0.207637830 0.352659130 O2 O 0.161459980 0.274967910 0.714215280 O3 O -0.313560980 -0.038762080 1.344896270 N1 N 1.165520620 0.208429700 0.603410940 N2 N 0.104718560 0.256386350 0.860874750 N3 N -0.233642430 0.032961310 1.310040930 N4 N 1.473749200 0.172493140 0.361683050 N5 N 0.412948610 0.220449970 0.619146020 N6 N 0.074587690 -0.002975210 1.068312210 #END data_T2_00199 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 20.9447 _cell_length_b 20.9447 _cell_length_c 20.9447 _cell_angle_alpha 117.8491 _cell_angle_beta 117.8491 _cell_angle_gamma 117.8491 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313172880 0.943461040 0.943454850 C2 C 0.210802020 0.882502520 0.814336260 C3 C 0.224788130 0.880409590 0.754937850 C4 C 0.119833660 0.819849250 0.637053970 C5 C -0.021926760 0.733631860 0.445034850 C6 C 0.373157910 1.062341390 1.062328900 C7 C 0.523698530 1.211513630 1.211506010 C8 C 0.555323460 1.302242210 1.302242760 C9 C 0.665619980 1.495219950 1.495236090 C10 C 0.210836010 0.814378540 0.882546850 C11 C 0.224852530 0.755013240 0.880499120 C12 C 0.119914290 0.637147180 0.819963420 C13 C -0.021834310 0.445139130 0.733761650 C14 C 0.101556840 0.839426400 0.839421080 C15 C 0.095661560 0.825897130 0.757731510 C16 C -0.009423020 0.765266670 0.639796010 C17 C 0.004425440 0.763112190 0.580317520 C18 C 0.258016820 1.005735840 1.005723860 C19 C 0.289484790 1.096369400 1.096362740 C20 C 0.439915260 1.245505440 1.245506470 C21 C 0.095694670 0.757772710 0.825941580 C22 C -0.009359650 0.639869990 0.765356800 C23 C 0.004506310 0.580410200 0.763227100 H1 H 0.402606540 0.987428950 0.987419800 H2 H 0.313706840 0.924115860 0.798650900 H3 H 0.612617680 1.255223420 1.255216720 H4 H 0.313772700 0.798727720 0.924207660 H5 H 0.164812180 0.829244650 0.565033520 H6 H 0.794262590 1.526476000 1.526498760 H7 H 0.164883070 0.565115220 0.829341250 H8 H 0.012121380 0.795458630 0.795451270 H9 H -0.098352710 0.721538860 0.596075550 H10 H 0.200555600 1.052645130 1.052640040 H11 H -0.098287510 0.596150890 0.721632600 H12 H -0.169918780 0.664684120 0.400474590 H13 H 0.459532220 1.361915550 1.361941570 H14 H -0.169846170 0.400556760 0.664785200 O1 O -0.068345750 0.701685420 0.354661110 O2 O 0.758395060 1.617447380 1.617485960 O3 O -0.068262590 0.354754460 0.701799810 N1 N 0.101143190 0.800602750 0.553470420 N2 N 0.689922270 1.452788770 1.452806210 N3 N 0.101241320 0.553582050 0.800741760 N4 N -0.079133730 0.711974860 0.464843540 N5 N 0.509645400 1.364161240 1.364179190 N6 N -0.079035990 0.464954020 0.712114370 #END data_T2_00200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.0773 _cell_length_b 16.9736 _cell_length_c 30.5934 _cell_angle_alpha 114.2267 _cell_angle_beta 29.1197 _cell_angle_gamma 133.16 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208061370 0.324687060 0.414132830 C2 C 0.164266740 0.219769930 0.416254960 C3 C -0.185080950 0.099334370 0.504437120 C4 C -0.163167380 0.017130240 0.489966090 C5 C -0.284807400 -0.151277160 0.508084230 C6 C 0.546917280 0.440393050 0.371037790 C7 C 0.519390310 0.505506330 0.421196690 C8 C 0.863208820 0.608898540 0.368686910 C9 C 1.335647530 0.783017430 0.316599570 C10 C 0.364755180 0.360441070 0.330186800 C11 C 0.183972990 0.358276750 0.346006880 C12 C 0.374477150 0.394363690 0.259153730 C13 C 0.563949090 0.444257430 0.143683930 C14 C 0.868681340 0.392749930 0.231468170 C15 C 0.523711040 0.256803200 0.316866850 C16 C 0.546076140 0.174664660 0.302268560 C17 C 0.197112420 0.054249530 0.390346930 C18 C 0.906363910 0.477426550 0.271649100 C19 C 1.250554670 0.580837170 0.219026110 C20 C 1.223489650 0.646018010 0.269067600 C21 C 0.724201830 0.397474480 0.230798010 C22 C 0.915133640 0.433607380 0.143837440 C23 C 0.734756210 0.431482940 0.159534740 H1 H -0.071139650 0.295918380 0.491333420 H2 H -0.462681300 0.070735900 0.581190880 H3 H 0.241782080 0.476902190 0.497954190 H4 H -0.093643950 0.329666390 0.422768740 H5 H -0.737729880 -0.162013810 0.636895430 H6 H 0.745811100 0.693342880 0.461585870 H7 H 0.039272710 0.383178010 0.303291630 H8 H 1.147871880 0.421511810 0.154270750 H9 H 0.823678170 0.203267550 0.225506010 H10 H 1.528149070 0.609434560 0.142267200 H11 H 1.192720970 0.462199220 0.067082640 H12 H 0.307228590 -0.054352870 0.347959230 H13 H 1.790773870 0.801006290 0.172648470 H14 H 1.084236610 0.490841690 0.014354670 O1 O -0.451460170 -0.254526610 0.545596020 O2 O 1.497085840 0.868936830 0.315332640 O3 O 0.569066850 0.461539840 0.107428270 N1 N -0.447948120 -0.107004340 0.559269140 N2 N 0.939720010 0.693073220 0.395293810 N3 N 0.278903540 0.402989180 0.247220840 N4 N 0.114837890 -0.049021000 0.403655970 N5 N 1.502505750 0.751056190 0.239680880 N6 N 0.841689540 0.460972100 0.091607680 #END data_T2_00201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.6283 _cell_length_b 17.0612 _cell_length_c 18.1771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762643620 0.465806610 0.866272500 C2 C 0.700304700 0.396914600 0.860983480 C3 C 0.719189300 0.318911110 0.876425870 C4 C 0.653335980 0.264741640 0.868255990 C5 C 0.568795810 0.154352220 0.863471850 C6 C 0.763032630 0.504599250 0.790402780 C7 C 0.834674700 0.517155480 0.746475980 C8 C 0.821589350 0.553573380 0.678929080 C9 C 0.834435280 0.610372520 0.564572060 C10 C 0.721494230 0.524932050 0.918717840 C11 C 0.758194310 0.554559710 0.982698860 C12 C 0.710156350 0.608046940 1.023088620 C13 C 0.658491730 0.696345380 1.107940320 C14 C 0.611882530 0.508245640 0.824270630 C15 C 0.618275480 0.420005870 0.838130270 C16 C 0.552330880 0.365881620 0.829939370 C17 C 0.571116030 0.287886560 0.845349700 C18 C 0.681002900 0.527690600 0.767549310 C19 C 0.667814450 0.564126330 0.699989000 C20 C 0.739369290 0.576718290 0.656022510 C21 C 0.639464390 0.548023410 0.895864490 C22 C 0.591335080 0.601530340 0.936211990 C23 C 0.627936580 0.631191860 1.000182390 H1 H 0.826358590 0.447868080 0.884023070 H2 H 0.782540620 0.301082940 0.894081900 H3 H 0.898025240 0.499321900 0.764129250 H4 H 0.821544150 0.536719930 1.000348680 H5 H 0.698041600 0.148898610 0.895154150 H6 H 0.941236350 0.566393540 0.621514260 H7 H 0.780152610 0.645082850 1.118970230 H8 H 0.548166220 0.526179010 0.806519030 H9 H 0.488978220 0.383720120 0.812296050 H10 H 0.604461070 0.581959540 0.682342940 H11 H 0.527981060 0.619357690 0.918562220 H12 H 0.459570120 0.216028180 0.828716370 H13 H 0.702765240 0.633524930 0.555076710 H14 H 0.541681710 0.712213770 1.052531550 O1 O 0.544812090 0.087000910 0.867154870 O2 O 0.864233440 0.635361370 0.507751100 O3 O 0.652656700 0.738705570 1.161129700 N1 N 0.650030090 0.184070530 0.878755740 N2 N 0.877509290 0.574579270 0.622792070 N3 N 0.726845690 0.648202220 1.088090380 N4 N 0.521595930 0.220224800 0.842974280 N5 N 0.749075030 0.610733130 0.587010310 N6 N 0.598411250 0.684356180 1.052308810 #END data_T2_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 36.0249 _cell_length_b 24.6423 _cell_length_c 10.3767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615503880 0.561018020 0.511274850 C2 C 0.582951600 0.584904710 0.587048360 C3 C 0.575077470 0.639849380 0.601767190 C4 C 0.544023110 0.653384850 0.674689080 C5 C 0.496832260 0.696448330 0.783889560 C6 C 0.636874460 0.525119450 0.605928990 C7 C 0.674352410 0.529785700 0.636543690 C8 C 0.688659810 0.493027560 0.725352640 C9 C 0.725185050 0.443270390 0.863854290 C10 C 0.598483650 0.522633780 0.411621600 C11 C 0.603668600 0.525223750 0.278852320 C12 C 0.585672910 0.486392450 0.204238170 C13 C 0.562578060 0.432810970 0.041127930 C14 C 0.574266590 0.487325190 0.614793590 C15 C 0.560514390 0.544808280 0.643372860 C16 C 0.529437120 0.558288030 0.716338870 C17 C 0.521533710 0.613195220 0.731144470 C18 C 0.614437120 0.485022810 0.662254030 C19 C 0.628711530 0.448223580 0.751116650 C20 C 0.666170420 0.452837890 0.781808510 C21 C 0.576046240 0.482537130 0.467946530 C22 C 0.558028050 0.443662060 0.393424820 C23 C 0.563183550 0.446202900 0.260693360 H1 H 0.632931300 0.592163920 0.467527790 H2 H 0.592405260 0.670813800 0.558254500 H3 H 0.691679650 0.560752730 0.593038880 H4 H 0.620995350 0.556193770 0.235356880 H5 H 0.537731580 0.740174030 0.683353250 H6 H 0.746789920 0.508385520 0.756550730 H7 H 0.597917140 0.498819730 0.003355540 H8 H 0.556838090 0.456181900 0.658545890 H9 H 0.512107820 0.527319100 0.759826150 H10 H 0.611381700 0.417257190 0.794611700 H11 H 0.540697850 0.412698430 0.436929410 H12 H 0.472503100 0.623607790 0.847097280 H13 H 0.681561820 0.391818330 0.920293170 H14 H 0.532689260 0.382252670 0.167099910 O1 O 0.476981540 0.731326360 0.828605170 O2 O 0.751566710 0.426883370 0.924733230 O3 O 0.556028710 0.414324200 -0.064536590 N1 N 0.528481960 0.703087430 0.708054100 N2 N 0.724030970 0.486280620 0.776536220 N3 N 0.584787640 0.477322710 0.072015540 N4 N 0.493351700 0.640308000 0.796241880 N5 N 0.688900670 0.423501380 0.864724780 N6 N 0.549657260 0.414543370 0.160203820 #END data_T2_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 17.4676 _cell_length_b 12.5055 _cell_length_c 12.3824 _cell_angle_alpha 90.0 _cell_angle_beta 108.2691 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.681183430 0.831008250 0.305654630 C2 C 0.673241870 0.926049950 0.379179920 C3 C 0.625320800 0.929827980 0.450173100 C4 C 0.626415190 1.024081630 0.510318540 C5 C 0.607019830 1.158547740 0.626046540 C6 C 0.658901990 0.873015910 0.183681750 C7 C 0.598910950 0.832198970 0.090248850 C8 C 0.587941010 0.881841340 -0.014067140 C9 C 0.546289400 0.933964710 -0.201852350 C10 C 0.771068190 0.804014990 0.340901120 C11 C 0.805393740 0.705192770 0.379708980 C12 C 0.888762390 0.696818570 0.407674800 C13 C 1.021221470 0.641869470 0.464033740 C14 C 0.768414300 0.991956060 0.286337410 C15 C 0.720704370 1.013621690 0.368669310 C16 C 0.721865760 1.107960730 0.428793290 C17 C 0.673988040 1.111856950 0.499783570 C18 C 0.706364660 0.960588300 0.173170990 C19 C 0.695456870 1.010333680 0.068868980 C20 C 0.635513780 0.969616990 -0.024602380 C21 C 0.818531010 0.891587410 0.330390520 C22 C 0.901939000 0.883326520 0.358328990 C23 C 0.936335200 0.784593650 0.397139850 H1 H 0.644315850 0.762989680 0.313820330 H2 H 0.588672380 0.862188820 0.458294200 H3 H 0.562258110 0.764565100 0.098371110 H4 H 0.768735580 0.637565010 0.387832180 H5 H 0.547983030 1.010377710 0.613436730 H6 H 0.492389930 0.804764280 -0.144508470 H7 H 0.927184750 0.537364750 0.465130840 H8 H 0.805279010 1.059979020 0.278175050 H9 H 0.758528610 1.175586710 0.420680150 H10 H 0.732115390 1.077964850 0.060756930 H11 H 0.938592220 0.950963790 0.350217250 H12 H 0.685963610 1.264962250 0.582881040 H13 H 0.630371500 1.059347450 -0.175065480 H14 H 1.065165260 0.791948830 0.434572740 O1 O 0.583173600 1.208568110 0.692864440 O2 O 0.510162560 0.938500390 -0.302648500 O3 O 1.081235560 0.587294160 0.498084760 N1 N 0.586791380 1.054492370 0.586867210 N2 N 0.534782540 0.862174330 -0.122101240 N3 N 0.941478450 0.612044860 0.448109580 N4 N 0.661104050 1.191604430 0.570410740 N5 N 0.609094840 0.999286920 -0.138557700 N6 N 1.015791020 0.749157420 0.431653360 #END data_T2_00204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.7138 _cell_length_b 9.7827 _cell_length_c 17.1192 _cell_angle_alpha 90.0 _cell_angle_beta 109.4281 _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 0.390807240 1.104337510 0.930266590 C2 C 0.362032570 1.139402460 0.842022290 C3 C 0.373269580 1.224093450 0.787059250 C4 C 0.342406130 1.243174550 0.709206370 C5 C 0.303821020 1.307063440 0.575514710 C6 C 0.365145720 1.145398340 0.986723320 C7 C 0.378998330 1.235149780 1.053457080 C8 C 0.350752650 1.259277200 1.097331350 C9 C 0.317002590 1.332462250 1.188293710 C10 C 0.394026550 0.948337360 0.934220690 C11 C 0.432162130 0.872391840 0.956774590 C12 C 0.428205210 0.730784440 0.956451260 C13 C 0.439281910 0.498091170 0.965838050 C14 C 0.315907990 0.987560370 0.889566680 C15 C 0.321279840 1.075863730 0.819877550 C16 C 0.290373070 1.094847370 0.742013700 C17 C 0.301558660 1.179488060 0.687010080 C18 C 0.324392700 1.081859390 0.964578420 C19 C 0.296100920 1.105902470 1.008410900 C20 C 0.309905040 1.195590930 1.075135120 C21 C 0.353273520 0.884798210 0.912075710 C22 C 0.349265160 0.743145430 0.911728790 C23 C 0.387357850 0.667098010 0.934255060 H1 H 0.422461140 1.153693700 0.947465160 H2 H 0.404745380 1.273151490 0.804163550 H3 H 0.410472720 1.284216370 1.070557670 H4 H 0.463634870 0.921468630 0.973871140 H5 H 0.367244370 1.377355490 0.635960330 H6 H 0.379314040 1.400596930 1.196966080 H7 H 0.491258120 0.636743030 0.993288110 H8 H 0.284253070 0.938210060 0.872363640 H9 H 0.258901450 1.045762650 0.724912280 H10 H 0.264627920 1.056826130 0.991305880 H11 H 0.317790450 0.694079290 0.894620110 H12 H 0.248769960 1.192638940 0.571581940 H13 H 0.260839900 1.215878410 1.132589250 H14 H 0.372783650 0.452026430 0.928911420 O1 O 0.293791710 1.359929540 0.507814430 O2 O 0.309646560 1.390442470 1.244664220 O3 O 0.456676990 0.387174530 0.977136330 N1 N 0.342843060 1.319279500 0.640890060 N2 N 0.354130240 1.341034550 1.165639650 N3 N 0.458841100 0.626541860 0.975148310 N4 N 0.279036050 1.219796000 0.606217710 N5 N 0.290323060 1.241551780 1.130967030 N6 N 0.395033920 0.527058650 0.940475590 #END data_T2_00205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5716 _cell_length_b 10.0372 _cell_length_c 22.1252 _cell_angle_alpha 90.0 _cell_angle_beta 64.966 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215313570 0.230748250 0.735742590 C2 C 0.173628270 0.325508120 0.715693800 C3 C 0.171935350 0.463635280 0.721710810 C4 C 0.130611480 0.532352290 0.700527120 C5 C 0.071634340 0.689487770 0.673318630 C6 C 0.167705270 0.131965920 0.785197060 C7 C 0.161023230 0.107324660 0.849675770 C8 C 0.114714680 0.013227180 0.886961720 C9 C 0.046547220 -0.130122870 0.967654190 C10 C 0.256407310 0.150283050 0.673228890 C11 C 0.324309940 0.141088290 0.643544740 C12 C 0.352603920 0.062451920 0.586642700 C13 C 0.422121890 -0.052356900 0.493500580 C14 C 0.144818990 0.107204770 0.687339780 C15 C 0.135272180 0.258287770 0.689357760 C16 C 0.093913880 0.326900420 0.668139780 C17 C 0.092166240 0.464975730 0.674129810 C18 C 0.129348850 0.064745200 0.758860950 C19 C 0.083000880 -0.029411390 0.796104170 C20 C 0.076269190 -0.054149530 0.860564550 C21 C 0.218050920 0.083062330 0.646892650 C22 C 0.246287960 0.004352900 0.589973580 C23 C 0.314158790 -0.004924570 0.560245400 H1 H 0.245105150 0.282964950 0.756199200 H2 H 0.201564040 0.515544210 0.742045150 H3 H 0.190648200 0.159240880 0.870012210 H4 H 0.353930520 0.193012750 0.663883840 H5 H 0.136551310 0.743214430 0.714828720 H6 H 0.113588890 -0.007150880 0.984290980 H7 H 0.457422130 0.064073820 0.550199920 H8 H 0.115024890 0.054995670 0.666883720 H9 H 0.064296970 0.274980500 0.647794890 H10 H 0.053380340 -0.081324220 0.775761360 H11 H 0.216662910 -0.047552360 0.569633610 H12 H 0.025044220 0.547795050 0.638265830 H13 H 0.002082570 -0.202573010 0.907727960 H14 H 0.345914900 -0.131348040 0.473637840 O1 O 0.049680680 0.794866900 0.665581750 O2 O 0.019526710 -0.190699790 1.019499470 O3 O 0.471127710 -0.097135730 0.449346390 N1 N 0.117245140 0.667332550 0.699420370 N2 N 0.095759700 -0.034534790 0.951475050 N3 N 0.417373530 0.032054080 0.545446910 N4 N 0.057190610 0.562084880 0.658185640 N5 N 0.035704810 -0.139781950 0.910240520 N6 N 0.357318730 -0.073193180 0.504212150 #END data_T2_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 12.4259 _cell_length_b 36.7368 _cell_length_c 20.4925 _cell_angle_alpha 90.0 _cell_angle_beta 146.0046 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173786130 0.580684310 0.178553260 C2 C 0.293715190 0.615330230 0.246663740 C3 C 0.452874060 0.619504480 0.367233380 C4 C 0.542816720 0.653337870 0.412621850 C5 C 0.739020800 0.702835880 0.529219960 C6 C -0.033870960 0.591355520 0.089958800 C7 C -0.150227500 0.575369060 0.078739850 C8 C -0.335864180 0.589035000 -0.007697690 C9 C -0.648244970 0.601309620 -0.134393000 C10 C 0.177280930 0.571444370 0.107535170 C11 C 0.238543930 0.538721720 0.111131250 C12 C 0.230585880 0.535648690 0.039521250 C13 C 0.246137390 0.517030980 -0.059803430 C14 C 0.050595070 0.633444060 0.044751260 C15 C 0.226686630 0.644036810 0.173861760 C16 C 0.316529360 0.677897560 0.219144710 C17 C 0.475632450 0.682111200 0.339650670 C18 C -0.100900060 0.620062320 0.017156400 C19 C -0.286573310 0.633762800 -0.069350170 C20 C -0.403048920 0.617808430 -0.080669040 C21 C 0.110252030 0.600151180 0.034732780 C22 C 0.102198500 0.597115150 -0.036958040 C23 C 0.163401730 0.564421940 -0.033449830 H1 H 0.225853670 0.558387470 0.235104680 H2 H 0.504643300 0.597331860 0.423454370 H3 H -0.098453980 0.553198320 0.134966610 H4 H 0.290321810 0.516553170 0.167364540 H5 H 0.783486690 0.653015730 0.599758680 H6 H -0.486564470 0.560065630 -0.007788320 H7 H 0.332280660 0.482913900 0.060522460 H8 H -0.001465220 0.655742530 -0.011794090 H9 H 0.264766280 0.700065770 0.162915190 H10 H -0.338332300 0.655932850 -0.125574070 H11 H 0.050442790 0.619287350 -0.093175960 H12 H 0.588624950 0.736470210 0.388112620 H13 H -0.681429000 0.643519610 -0.219436620 H14 H 0.137414790 0.566368150 -0.151125670 O1 O 0.865922080 0.722225520 0.613757780 O2 O -0.802213170 0.600138840 -0.184224170 O3 O 0.273307620 0.498807360 -0.094490250 N1 N 0.701452810 0.666602340 0.526223870 N2 N -0.486526260 0.579661670 -0.042056130 N3 N 0.279348800 0.507491300 0.021813480 N4 N 0.596505560 0.711548570 0.412236980 N5 N -0.591473340 0.624608090 -0.156042630 N6 N 0.174401970 0.552437710 -0.092173120 #END data_T2_00207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.4161 _cell_length_b 11.8407 _cell_length_c 12.9009 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393223820 0.778817830 0.854532490 C2 C 0.379544290 0.898060510 0.828627780 C3 C 0.396041480 0.998352240 0.862005820 C4 C 0.379274990 1.098648400 0.829817760 C5 C 0.362848700 1.283762070 0.799055370 C6 C 0.359689610 0.718351270 0.904577440 C7 C 0.359485670 0.667509350 1.001842420 C8 C 0.326015690 0.616628970 1.033547040 C9 C 0.278766220 0.522732870 1.120691220 C10 C 0.399970540 0.720010850 0.750595630 C11 C 0.433640540 0.670606360 0.718369660 C12 C 0.434053690 0.621173460 0.620550030 C13 C 0.449338990 0.529954960 0.468643180 C14 C 0.334043720 0.778778830 0.737861140 C15 C 0.347344350 0.898039080 0.765146710 C16 C 0.330542500 0.998308940 0.732876930 C17 C 0.347000190 1.098626960 0.766189080 C18 C 0.327489440 0.718329910 0.841096110 C19 C 0.293986010 0.667466280 0.872712160 C20 C 0.293740770 0.616607560 0.969918480 C21 C 0.367770370 0.719989530 0.687114130 C22 C 0.368141200 0.670563210 0.589240310 C23 C 0.401778980 0.621151970 0.556921450 H1 H 0.418234690 0.778838190 0.903841730 H2 H 0.420911840 0.998362240 0.911024900 H3 H 0.384355050 0.667526770 1.050865200 H4 H 0.458508760 0.670632240 0.767397050 H5 H 0.409720510 1.241123590 0.891086750 H6 H 0.332744080 0.544389490 1.185540420 H7 H 0.488903750 0.551030340 0.588588870 H8 H 0.309032430 0.778766000 0.688553480 H9 H 0.305676310 0.998286640 0.683841970 H10 H 0.269118850 0.667451230 0.823680860 H11 H 0.343272760 0.670556050 0.540213780 H12 H 0.316110390 1.241061670 0.706537710 H13 H 0.239134030 0.544324940 1.000990850 H14 H 0.395293330 0.550966240 0.404040610 O1 O 0.362689180 1.385993850 0.799636020 O2 O 0.261587160 0.470868040 1.186375770 O3 O 0.466693400 0.479604560 0.402316630 N1 N 0.388171870 1.211232450 0.848331720 N2 N 0.316167480 0.559531300 1.123765830 N3 N 0.462232770 0.565712020 0.565402370 N4 N 0.337756070 1.211198910 0.748938560 N5 N 0.265751560 0.559498330 1.024373000 N6 N 0.411816870 0.565679030 0.466009180 #END data_T2_00208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.2915 _cell_length_b 16.953 _cell_length_c 17.9092 _cell_angle_alpha 90.0 _cell_angle_beta 97.2494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160931460 0.785210960 0.802690510 C2 C 0.246176780 0.807273360 0.843162970 C3 C 0.261409610 0.851893190 0.908678630 C4 C 0.343730130 0.865529350 0.936812060 C5 C 0.466375240 0.904240360 1.005051380 C6 C 0.158617560 0.815483880 0.721988770 C7 C 0.100213800 0.867019640 0.685591480 C8 C 0.108877990 0.887564330 0.611787910 C9 C 0.095582220 0.939014910 0.491901340 C10 C 0.159609290 0.695150310 0.797429370 C11 C 0.102060250 0.645503650 0.824493100 C12 C 0.111583480 0.564842480 0.814172000 C13 C 0.099876390 0.429508520 0.811451860 C14 C 0.280273240 0.730059430 0.736163720 C15 C 0.311110660 0.777265240 0.806965600 C16 C 0.393493900 0.790852800 0.835048480 C17 C 0.408815000 0.835451450 0.900530590 C18 C 0.223551890 0.785475700 0.685791130 C19 C 0.232299600 0.805978680 0.611960690 C20 C 0.173963000 0.857486590 0.575506250 C21 C 0.224543690 0.665142010 0.761231800 C22 C 0.234145260 0.584463130 0.750862580 C23 C 0.176668170 0.534764600 0.777890610 H1 H 0.110496330 0.808521230 0.830807920 H2 H 0.211257420 0.875060640 0.936634910 H3 H 0.050065240 0.890192130 0.713549450 H4 H 0.051915750 0.668682140 0.852452850 H5 H 0.351221020 0.935469970 1.037757430 H6 H 0.011754170 0.967299560 0.567964970 H7 H 0.015699760 0.500853570 0.860527720 H8 H 0.330712030 0.706752560 0.708049060 H9 H 0.443640100 0.767669360 0.807094130 H10 H 0.282449320 0.782800180 0.584007940 H11 H 0.284298890 0.561290670 0.722911190 H12 H 0.539993850 0.848231970 0.932526370 H13 H 0.200525820 0.880060420 0.462732830 H14 H 0.204471670 0.413615600 0.755295100 O1 O 0.516132970 0.933922660 1.052753360 O2 O 0.070260150 0.975720980 0.435709220 O3 O 0.075449150 0.363076860 0.819979220 N1 N 0.380232070 0.906662680 0.999541940 N2 N 0.062706510 0.936444640 0.560108180 N3 N 0.066381930 0.500141760 0.833744730 N4 N 0.481899820 0.859678550 0.942867370 N5 N 0.164374580 0.889460930 0.503433670 N6 N 0.168050090 0.453157790 0.777070270 #END data_T2_00209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5544 _cell_length_b 14.5294 _cell_length_c 28.507 _cell_angle_alpha 90.0 _cell_angle_beta 137.0755 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374599400 0.438815100 0.317444180 C2 C 0.452227470 0.366018120 0.326785970 C3 C 0.564167160 0.380594570 0.355190190 C4 C 0.620701010 0.305101600 0.359200800 C5 C 0.749226720 0.205096950 0.377240890 C6 C 0.256611280 0.438598560 0.240776910 C7 C 0.204031760 0.514217840 0.196838150 C8 C 0.096005380 0.499780920 0.128493180 C9 C -0.079169730 0.512459310 0.013006020 C10 C 0.347527860 0.402245680 0.355099120 C11 C 0.371439370 0.447280830 0.407306120 C12 C 0.339932630 0.402249620 0.435133900 C13 C 0.305987670 0.358460820 0.497144670 C14 C 0.275988260 0.278571820 0.274044930 C15 C 0.398572890 0.278829640 0.303172400 C16 C 0.455026860 0.203241500 0.307157090 C17 C 0.566921770 0.217710400 0.335532370 C18 C 0.202956350 0.351409530 0.217163110 C19 C 0.094890520 0.336862850 0.148804580 C20 C 0.042225900 0.412389580 0.104824530 C21 C 0.293873010 0.315056540 0.331485410 C22 C 0.262298540 0.269926890 0.359272680 C23 C 0.286153490 0.314858620 0.411465540 H1 H 0.416277890 0.506537200 0.335785880 H2 H 0.605604110 0.447931140 0.373431910 H3 H 0.245472830 0.581553010 0.215078350 H4 H 0.412884910 0.514614540 0.425544360 H5 H 0.791396150 0.344810610 0.404679720 H6 H 0.032991560 0.626203620 0.071223700 H7 H 0.385628360 0.485208610 0.514458470 H8 H 0.234315190 0.210847810 0.255703300 H9 H 0.413588770 0.135905000 0.288925100 H10 H 0.053456420 0.269524970 0.130571080 H11 H 0.220868260 0.202587660 0.341036890 H12 H 0.635414480 0.091340360 0.336031550 H13 H -0.122992140 0.372733940 0.002575390 H14 H 0.229644210 0.231739050 0.445809200 O1 O 0.835052270 0.174001120 0.393738600 O2 O -0.161068650 0.543594380 -0.044231640 O3 O 0.302110260 0.358401950 0.537932480 N1 N 0.730331020 0.295417410 0.384025620 N2 N 0.020938180 0.558625530 0.072113150 N3 N 0.350753960 0.426754220 0.486691350 N4 N 0.646323510 0.158905350 0.347053670 N5 N -0.063069100 0.422113310 0.035141000 N6 N 0.266746740 0.290241830 0.449719360 #END data_T2_00210 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 23.183 _cell_length_b 7.5003 _cell_length_c 15.8759 _cell_angle_alpha 90.0 _cell_angle_beta 101.2302 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252170930 0.984777410 0.233540590 C2 C 0.291377760 1.063202140 0.175715750 C3 C 0.324333020 0.966410750 0.127068930 C4 C 0.357301160 1.062984930 0.078415570 C5 C 0.418154380 1.156800130 -0.011366440 C6 C 0.274263730 1.063200630 0.322949960 C7 C 0.292833830 0.966407590 0.398136480 C8 C 0.311406560 1.062983290 0.473342780 C9 C 0.345683840 1.156796860 0.612143420 C10 C 0.190863640 1.063200890 0.201949360 C11 C 0.139312260 0.966409140 0.175360260 C12 C 0.087748340 1.062984390 0.148759590 C13 C -0.007417080 1.156797830 0.099661630 C14 C 0.252170900 1.328819450 0.233540910 C15 C 0.291377640 1.250395760 0.175715980 C16 C 0.324332890 1.347187520 0.127069270 C17 C 0.357301030 1.250613730 0.078415740 C18 C 0.274263710 1.250395440 0.322950260 C19 C 0.292833770 1.347188340 0.398136710 C20 C 0.311406590 1.250612490 0.473343140 C21 C 0.190863560 1.250395850 0.201949520 C22 C 0.139312280 1.347187760 0.175360670 C23 C 0.087748170 1.250612800 0.148759760 H1 H 0.252172660 0.839376070 0.233539210 H2 H 0.324326670 0.821839520 0.127065800 H3 H 0.292831910 0.821836350 0.398132600 H4 H 0.139315590 0.821837770 0.175355820 H5 H 0.404128000 0.884699860 0.009326720 H6 H 0.337775180 0.884696710 0.580152690 H7 H 0.014519960 0.884697980 0.110960270 H8 H 0.252172490 1.474220790 0.233539850 H9 H 0.324326580 1.491758760 0.127066040 H10 H 0.292831810 1.491759580 0.398132780 H11 H 0.139315520 1.491759130 0.175356630 H12 H 0.404127800 1.428900120 0.009327220 H13 H 0.337773890 1.428897240 0.580154130 H14 H 0.014519550 1.428898650 0.110962560 O1 O 0.451759440 1.156800730 -0.060947240 O2 O 0.364602570 1.156796840 0.688796260 O3 O -0.059968770 1.156798050 0.072533840 N1 N 0.394303030 1.010254330 0.023810960 N2 N 0.332245600 1.010251620 0.557751590 N3 N 0.029876120 1.010252570 0.118903720 N4 N 0.394302790 1.303345600 0.023811230 N5 N 0.332245760 1.303343020 0.557751870 N6 N 0.029876120 1.303344240 0.118903800 #END data_T2_00211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9365 _cell_length_b 11.776 _cell_length_c 23.1777 _cell_angle_alpha 90.0 _cell_angle_beta 88.2054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426386900 1.339136000 0.378800300 C2 C 0.485227630 1.383547510 0.349701750 C3 C 0.495939010 1.494593400 0.331498870 C4 C 0.552729880 1.518095290 0.305859010 C5 C 0.637423560 1.599692210 0.261771870 C6 C 0.405186200 1.240366460 0.341542750 C7 C 0.348579930 1.230994590 0.316469690 C8 C 0.338037690 1.134046460 0.283964530 C9 C 0.298464710 0.993348440 0.227216030 C10 C 0.444805740 1.286959540 0.436128490 C11 C 0.421531820 1.316797630 0.490588020 C12 C 0.444333480 1.259076990 0.537634260 C13 C 0.466302510 1.190781280 0.627704980 C14 C 0.508360690 1.183347670 0.365586940 C15 C 0.529829590 1.298782790 0.342512420 C16 C 0.586665450 1.322170860 0.316874750 C17 C 0.597435560 1.433133570 0.298652990 C18 C 0.449788440 1.155601200 0.334353290 C19 C 0.439307400 1.058570400 0.301845380 C20 C 0.382743400 1.049084490 0.276758320 C21 C 0.489408060 1.202194300 0.428939090 C22 C 0.512258690 1.144374290 0.475963700 C23 C 0.489039060 1.174115410 0.530428300 H1 H 0.391743690 1.404978670 0.384383270 H2 H 0.461492310 1.560055840 0.337057520 H3 H 0.314134800 1.296460920 0.322024450 H4 H 0.387088360 1.382268360 0.496138170 H5 H 0.558222350 1.694305440 0.281553760 H6 H 0.247902500 1.139190990 0.249922920 H7 H 0.401568280 1.319960520 0.616565190 H8 H 0.543006040 1.117509580 0.360001370 H9 H 0.621112000 1.256704830 0.311328550 H10 H 0.473755480 0.993108170 0.296295350 H11 H 0.546708260 1.078915900 0.470409000 H12 H 0.687887170 1.447881790 0.260653220 H13 H 0.377566590 0.892765590 0.229023200 H14 H 0.531232200 1.073534950 0.595664520 O1 O 0.671850320 1.668212020 0.239415330 O2 O 0.264263250 0.939099610 0.197876240 O3 O 0.466098500 1.176539050 0.679435370 N1 N 0.578078610 1.617429520 0.283269820 N2 N 0.287812990 1.098190790 0.253675800 N3 N 0.431535050 1.267254430 0.596624300 N4 N 0.647912460 1.484712440 0.272013490 N5 N 0.357646990 0.965473940 0.242419100 N6 N 0.501369160 1.134537510 0.585367770 #END data_T2_00212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3696 _cell_length_b 15.8699 _cell_length_c 30.069 _cell_angle_alpha 90.0 _cell_angle_beta 133.0397 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832320030 0.115677880 0.192041940 C2 C 1.086032690 0.133079200 0.255413600 C3 C 1.141282290 0.130288430 0.309846760 C4 C 1.384441560 0.148179350 0.362937750 C5 C 1.751177480 0.172187590 0.461512090 C6 C 0.766668550 0.194198950 0.153999020 C7 C 0.553326350 0.242822730 0.123142620 C8 C 0.527828370 0.312132130 0.090920590 C9 C 0.398738840 0.431023190 0.032043120 C10 C 0.872852200 0.044896220 0.165062100 C11 C 0.748868360 -0.032032740 0.143531610 C12 C 0.812764850 -0.088308390 0.120643090 C13 C 0.848672110 -0.201197450 0.078994960 C14 C 1.166594410 0.152458410 0.189629690 C15 C 1.267911430 0.153091450 0.254100990 C16 C 1.511248300 0.170996080 0.307176890 C17 C 1.566743250 0.168238080 0.361622110 C18 C 0.948548470 0.214211460 0.152686430 C19 C 0.923296600 0.283530800 0.120472850 C20 C 0.710130300 0.332191180 0.089604950 C21 C 1.054732430 0.064908610 0.163749540 C22 C 1.118836290 0.008675280 0.140861790 C23 C 0.995066070 -0.068249740 0.119327430 H1 H 0.691052010 0.100134510 0.193063440 H2 H 1.000811290 0.114824690 0.310857510 H3 H 0.412863960 0.227363080 0.124157110 H4 H 0.608415360 -0.047487360 0.144550310 H5 H 1.423283350 0.139875590 0.440547930 H6 H 0.185110590 0.376834860 0.047362990 H7 H 0.597069200 -0.201962460 0.090363050 H8 H 1.307872600 0.168003830 0.188612130 H9 H 1.651711610 0.186443560 0.306160590 H10 H 1.063768270 0.298982330 0.119460200 H11 H 1.259316640 0.024132060 0.139853050 H12 H 1.952033040 0.198054310 0.436732170 H13 H 0.713856920 0.435013000 0.043545860 H14 H 1.125815390 -0.143782970 0.086546060 O1 O 1.903364930 0.179907000 0.516311380 O2 O 0.277093530 0.491131110 -0.000116930 O3 O 0.818196580 -0.269082780 0.056368630 N1 N 1.500802020 0.151035200 0.423653170 N2 N 0.342649670 0.372690770 0.055880670 N3 N 0.727932230 -0.168694260 0.096084580 N4 N 1.785571830 0.182368530 0.421598020 N5 N 0.627420220 0.404024500 0.053825810 N6 N 1.012703180 -0.137360750 0.094029710 #END data_T2_00213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7062 _cell_length_b 10.3933 _cell_length_c 19.4338 _cell_angle_alpha 90.0 _cell_angle_beta 71.8938 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.432776980 0.464377000 0.854618130 C2 C 0.434964470 0.610918840 0.860642370 C3 C 0.485464390 0.687265840 0.835726900 C4 C 0.478149600 0.819348560 0.846414920 C5 C 0.489894930 1.038793670 0.850609610 C6 C 0.405189520 0.414258520 0.931816120 C7 C 0.430650720 0.325214260 0.966767560 C8 C 0.398287840 0.291861200 1.037331460 C9 C 0.363804390 0.205980370 1.152020530 C10 C 0.387822540 0.435733350 0.814701980 C11 C 0.398687670 0.364792100 0.751163650 C12 C 0.351727500 0.349556320 0.723210980 C13 C 0.290304270 0.297119450 0.656076890 C14 C 0.329899550 0.563496840 0.917957740 C15 C 0.378988700 0.664849840 0.895105480 C16 C 0.371602300 0.796968970 0.905829470 C17 C 0.422043700 0.873405000 0.880958120 C18 C 0.349213420 0.468189920 0.966279550 C19 C 0.316787470 0.434918790 1.036870830 C20 C 0.342181870 0.345917740 1.071874920 C21 C 0.331846390 0.489664840 0.849165330 C22 C 0.284825070 0.474495890 0.821266680 C23 C 0.295621700 0.403612560 0.757754070 H1 H 0.476256660 0.422490240 0.827849470 H2 H 0.528692640 0.645608660 0.809105260 H3 H 0.473880990 0.283564340 0.940148160 H4 H 0.441920310 0.323150320 0.724547070 H5 H 0.562086690 0.916050490 0.803528470 H6 H 0.446647830 0.153598020 1.079467990 H7 H 0.379364410 0.237066370 0.625428380 H8 H 0.286421680 0.605391220 0.944727050 H9 H 0.328369580 0.838615360 0.932439990 H10 H 0.273556730 0.476572260 1.063483590 H11 H 0.241596540 0.516157010 0.847882540 H12 H 0.399356740 1.072836480 0.903717960 H13 H 0.283917180 0.310381420 1.179657400 H14 H 0.216633970 0.393850080 0.725618830 O1 O 0.511872800 1.145052690 0.843387970 O2 O 0.360248280 0.143610480 1.205812970 O3 O 0.271878800 0.253255610 0.609458600 N1 N 0.518118820 0.921170340 0.828748550 N2 N 0.410142630 0.207996990 1.086862340 N3 N 0.347201990 0.286037610 0.662174910 N4 N 0.430476900 1.005610780 0.882707770 N5 N 0.322500830 0.292438020 1.140821810 N6 N 0.259560070 0.370478710 0.716134240 #END data_T2_00214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.9465 _cell_length_b 11.3919 _cell_length_c 15.8603 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.634000870 0.247543410 0.927041870 C2 C 0.646512050 0.117688770 0.937847420 C3 C 0.669510910 0.047318600 0.878658560 C4 C 0.677699630 -0.069201040 0.900598050 C5 C 0.699271060 -0.264116160 0.905660720 C6 C 0.579984520 0.257126340 0.941035830 C7 C 0.547027430 0.304016830 0.884522800 C8 C 0.499249770 0.304794420 0.909144630 C9 C 0.417537910 0.326368230 0.919161630 C10 C 0.657491160 0.311705600 1.000967610 C11 C 0.689719620 0.404455190 0.994846850 C12 C 0.707146220 0.451095360 1.069871640 C13 C 0.745776660 0.557307520 1.172911840 C14 C 0.607649900 0.165481500 1.071402060 C15 C 0.632174450 0.073039020 1.016394000 C16 C 0.640346360 -0.043505220 1.038432700 C17 C 0.663328740 -0.113954620 0.979327250 C18 C 0.565646770 0.212476190 1.019582860 C19 C 0.517862620 0.213191840 1.044298580 C20 C 0.484878720 0.260040630 0.987873880 C21 C 0.643153480 0.267055420 1.079514750 C22 C 0.660554860 0.313630730 1.154621690 C23 C 0.692775360 0.406341950 1.148600700 H1 H 0.645137690 0.282221040 0.866030370 H2 H 0.680586870 0.081810960 0.818000630 H3 H 0.558102720 0.338500920 0.823862070 H4 H 0.700793960 0.438929820 0.934182740 H5 H 0.713483960 -0.159445460 0.799393890 H6 H 0.455557390 0.381155530 0.811757640 H7 H 0.756065270 0.592553880 1.044061380 H8 H 0.596513470 0.130796280 1.132411560 H9 H 0.629276410 -0.077980340 1.099099090 H10 H 0.506791980 0.178708620 1.104962210 H11 H 0.649483040 0.279138390 1.215282040 H12 H 0.671802430 -0.289249430 1.027740660 H13 H 0.413875660 0.251354090 1.040105170 H14 H 0.714382910 0.462751510 1.272408360 O1 O 0.715151650 -0.359397450 0.886718220 O2 O 0.376383100 0.350658990 0.902961620 O3 O 0.771084060 0.628304740 1.208075550 N1 N 0.699230050 -0.161544800 0.857615420 N2 N 0.457968200 0.344110230 0.869175320 N3 N 0.739045840 0.541872190 1.086468080 N4 N 0.676781570 -0.231453430 0.980596790 N5 N 0.435519600 0.274200900 0.992156490 N6 N 0.716597370 0.471962920 1.209449470 #END data_T2_00215 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 14.9336 _cell_length_b 7.4435 _cell_length_c 23.3156 _cell_angle_alpha 90.0 _cell_angle_beta 99.7901 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248388490 0.076666450 0.063913830 C2 C 0.188667230 0.155688170 0.010006590 C3 C 0.138424340 0.058157880 -0.035315800 C4 C 0.088174690 0.155467590 -0.080652960 C5 C -0.004552410 0.249996610 -0.164330980 C6 C 0.343294020 0.155688020 0.065316040 C7 C 0.423102350 0.058157190 0.066503660 C8 C 0.502931350 0.155469600 0.067693480 C9 C 0.650263740 0.249999080 0.069890120 C10 C 0.213196610 0.155688600 0.116424310 C11 C 0.183578700 0.058159350 0.160572470 C12 C 0.153947950 0.155471580 0.204729730 C13 C 0.099257630 0.250001420 0.286224590 C14 C 0.248388380 0.423331920 0.063913370 C15 C 0.188667250 0.344309210 0.010006460 C16 C 0.138424200 0.441838190 -0.035316220 C17 C 0.088174630 0.344527150 -0.080653110 C18 C 0.343294090 0.344310260 0.065315820 C19 C 0.423102090 0.441841530 0.066503120 C20 C 0.502931490 0.344529550 0.067693240 C21 C 0.213196540 0.344310980 0.116424120 C22 C 0.183578640 0.441841530 0.160571920 C23 C 0.153947880 0.344530710 0.204729640 H1 H 0.248387270 -0.069843620 0.063912020 H2 H 0.138421030 -0.087515760 -0.035310070 H3 H 0.423098390 -0.087516460 0.066504790 H4 H 0.183574310 -0.087514440 0.160568270 H5 H 0.016819840 -0.024178170 -0.145043470 H6 H 0.616306680 -0.024176050 0.069392630 H7 H 0.111844680 -0.024173520 0.267434250 H8 H 0.248387120 0.569842010 0.063911270 H9 H 0.138420410 0.587511840 -0.035311040 H10 H 0.423097690 0.587515170 0.066503810 H11 H 0.183574290 0.587515310 0.160567410 H12 H 0.016819650 0.524171820 -0.145044060 H13 H 0.616307440 0.524174190 0.069393360 H14 H 0.111846380 0.524176860 0.267434330 O1 O -0.055759540 0.249996340 -0.210540610 O2 O 0.731627960 0.249999370 0.071114150 O3 O 0.069040890 0.250002210 0.331223310 N1 N 0.031778780 0.102333950 -0.131536560 N2 N 0.592528530 0.102336170 0.069035450 N3 N 0.120691470 0.102338280 0.254289200 N4 N 0.031778670 0.397660150 -0.131536750 N5 N 0.592528440 0.397662500 0.069034870 N6 N 0.120691180 0.397664890 0.254288720 #END data_T2_00216 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 19.8199 _cell_length_b 19.8199 _cell_length_c 19.8199 _cell_angle_alpha 117.4568 _cell_angle_beta 117.4568 _cell_angle_gamma 117.4568 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.523149900 0.739930270 0.450932970 C2 C 0.364162260 0.576867800 0.295612920 C3 C 0.302337010 0.461551990 0.246437770 C4 C 0.155078340 0.320296030 0.100486850 C5 C -0.079403870 0.070905110 -0.126645880 C6 C 0.586139130 0.795372670 0.434002620 C7 C 0.711000620 0.863815290 0.501205440 C8 C 0.750475170 0.906371100 0.471669260 C9 C 0.860621160 0.996223950 0.459399440 C10 C 0.515228270 0.816037930 0.505479740 C11 C 0.580413250 0.901805310 0.632749900 C12 C 0.560186340 0.961678330 0.663288300 C13 C 0.560140250 1.083483990 0.761886200 C14 C 0.371186750 0.693838720 0.278798700 C15 C 0.281479160 0.551789620 0.201954720 C16 C 0.134148270 0.410539250 0.055924200 C17 C 0.072202950 0.295159510 0.006610890 C18 C 0.503455480 0.770294230 0.340343690 C19 C 0.542809870 0.812801720 0.310689660 C20 C 0.667599680 0.881234440 0.377792940 C21 C 0.432544460 0.790959420 0.411820760 C22 C 0.412223610 0.850792130 0.442235200 C23 C 0.477311180 0.936541950 0.569412610 H1 H 0.587369890 0.759404710 0.523677350 H2 H 0.366197190 0.480929630 0.318780890 H3 H 0.774854700 0.883182870 0.573539600 H4 H 0.644260620 0.921161470 0.705073790 H5 H 0.085277130 0.161943890 0.051027110 H6 H 0.945880730 1.009089100 0.587565110 H7 H 0.670759290 1.088938680 0.864464040 H8 H 0.306959610 0.674354430 0.206046260 H9 H 0.070293830 0.391179700 -0.016399440 H10 H 0.478949480 0.793432360 0.238357230 H11 H 0.348357070 0.831411930 0.369892740 H12 H -0.155095600 0.089037340 -0.221251880 H13 H 0.705510430 0.936185900 0.315288730 H14 H 0.430389070 1.016034730 0.592186530 O1 O -0.186009570 -0.059876130 -0.226155340 O2 O 0.944345890 1.052808730 0.478565670 O3 O 0.582976140 1.157668250 0.842241950 N1 N 0.060971620 0.183344740 0.017293250 N2 N 0.865956100 0.975733400 0.519146480 N3 N 0.608651380 1.050460870 0.778176260 N4 N -0.068486370 0.144079540 -0.129348470 N5 N 0.736497620 0.936467380 0.372503950 N6 N 0.479192680 1.011194890 0.631533760 #END data_T2_00217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 20.7275 _cell_length_b 14.1222 _cell_length_c 10.8239 _cell_angle_alpha 90.0 _cell_angle_beta 62.646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170068980 1.156321400 0.577437270 C2 C 0.135514730 1.059632380 0.583265620 C3 C 0.079533370 1.018681970 0.700440480 C4 C 0.055518630 0.929774420 0.684217500 C5 C -0.002752570 0.786609670 0.712528380 C6 C 0.251430440 1.138244020 0.522176810 C7 C 0.292940960 1.163398510 0.587982110 C8 C 0.366439790 1.140619350 0.520368540 C9 C 0.488129440 1.119508710 0.453831020 C10 C 0.162158580 1.212771230 0.464535640 C11 C 0.128579510 1.300571910 0.481887950 C12 C 0.126964950 1.340449570 0.365814730 C13 C 0.110022510 1.434974600 0.209842370 C14 C 0.226955750 1.071031710 0.340062880 C15 C 0.166466930 1.013226340 0.454109850 C16 C 0.142494150 0.924285690 0.437720590 C17 C 0.086542730 0.883260500 0.554761470 C18 C 0.282382880 1.091837580 0.393020290 C19 C 0.355902300 1.069001100 0.325259570 C20 C 0.397464090 1.094105160 0.390912350 C21 C 0.193110950 1.166364780 0.335378990 C22 C 0.191540640 1.206175000 0.219166920 C23 C 0.157989000 1.293935790 0.236358930 H1 H 0.146026040 1.192364200 0.677760260 H2 H 0.055626810 1.054529850 0.800182300 H3 H 0.269033540 1.199239780 0.687729070 H4 H 0.104671310 1.336405540 0.581640960 H5 H -0.030737880 0.881702450 0.878821120 H6 H 0.418667040 1.186481180 0.641976330 H7 H 0.072497700 1.475272090 0.418618430 H8 H 0.250996580 1.034983290 0.239744250 H9 H 0.166396500 0.888453540 0.337966570 H10 H 0.379803850 1.033162470 0.225510570 H11 H 0.215441810 1.170328870 0.119423600 H12 H 0.059244700 0.746792780 0.503345890 H13 H 0.508650460 1.051573340 0.266499440 H14 H 0.162481760 1.340363270 0.043142180 O1 O -0.043498190 0.720392730 0.763907330 O2 O 0.546766960 1.120709600 0.452819240 O3 O 0.092088980 1.500009760 0.159459740 N1 N 0.001925930 0.869932130 0.777175630 N2 N 0.422291000 1.155005560 0.555643680 N3 N 0.098511020 1.425148480 0.346708760 N4 N 0.050388070 0.797273680 0.574954880 N5 N 0.470753150 1.082346520 0.353423260 N6 N 0.146973070 1.352489520 0.144488050 #END data_T2_00218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6401 _cell_length_b 11.8174 _cell_length_c 33.204 _cell_angle_alpha 90.0 _cell_angle_beta 147.3909 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268688040 0.316182310 0.126361250 C2 C 0.308048750 0.199094210 0.134017120 C3 C 0.341741160 0.170274330 0.113633930 C4 C 0.374767950 0.058696650 0.125137470 C5 C 0.435992530 -0.111111890 0.132431710 C6 C 0.149521160 0.299743040 0.079280960 C7 C 0.049875620 0.355563410 0.012853810 C8 C -0.050458870 0.328652330 -0.021689920 C9 C -0.235345700 0.315110250 -0.099368900 C10 C 0.347699070 0.349048990 0.204601470 C11 C 0.414724970 0.446303400 0.243560840 C12 C 0.481108770 0.460831190 0.314430490 C13 C 0.603920410 0.523764380 0.431303030 C14 C 0.267505880 0.168974400 0.183108460 C15 C 0.307405540 0.118998410 0.164893390 C16 C 0.340432850 0.007348580 0.176440330 C17 C 0.374123320 -0.021585380 0.156085560 C18 C 0.148877800 0.219646630 0.110157320 C19 C 0.048567390 0.192635790 0.075660880 C20 C -0.051103830 0.248370020 0.009258020 C21 C 0.347055900 0.268952540 0.235477980 C22 C 0.413416480 0.283376700 0.306367410 C23 C 0.480464170 0.380549390 0.345378550 H1 H 0.269187890 0.378393320 0.102377530 H2 H 0.342245820 0.232140160 0.089794590 H3 H 0.050378050 0.417422850 -0.010988820 H4 H 0.415224400 0.508155500 0.219714130 H5 H 0.422742310 0.035200930 0.089436640 H6 H -0.191866760 0.425416960 -0.122773110 H7 H 0.576493100 0.616419850 0.363057120 H8 H 0.267006520 0.106757620 0.207090570 H9 H 0.339944410 -0.054503460 0.200293080 H10 H 0.048076710 0.130777490 0.099510370 H11 H 0.412922280 0.221511230 0.330212670 H12 H 0.420872510 -0.197650020 0.179198610 H13 H -0.193736890 0.192567890 -0.033010640 H14 H 0.574621370 0.383569950 0.452818490 O1 O 0.469981040 -0.182718560 0.127914770 O2 O -0.337264110 0.329814250 -0.150803680 O3 O 0.671934300 0.580675160 0.487303950 N1 N 0.412387250 0.002408120 0.111471990 N2 N -0.162512800 0.367398650 -0.087031750 N3 N 0.556168420 0.546076430 0.367394740 N4 N 0.411380320 -0.122998810 0.159815420 N5 N -0.163520000 0.241991130 -0.038688620 N6 N 0.555161550 0.420668920 0.415738130 #END data_T2_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 19.0527 _cell_length_b 23.203 _cell_length_c 13.0472 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689769300 0.608382820 0.438905420 C2 C 0.716774620 0.548014420 0.413125060 C3 C 0.687653610 0.496285630 0.446404180 C4 C 0.720105390 0.445688520 0.414359360 C5 C 0.753125170 0.351807990 0.383755340 C6 C 0.751420530 0.640404630 0.487871910 C7 C 0.751443080 0.666375190 0.584026210 C8 C 0.813042150 0.693499410 0.614862190 C9 C 0.899847320 0.743060320 0.700297430 C10 C 0.676018610 0.638124630 0.336217610 C11 C 0.612633040 0.662156500 0.304838260 C12 C 0.610807000 0.687336580 0.208107820 C13 C 0.580554640 0.733306260 0.058105410 C14 C 0.799313960 0.610420160 0.322665120 C15 C 0.776377950 0.549123070 0.349878540 C16 C 0.808894740 0.498540570 0.317752360 C17 C 0.779847260 0.446799700 0.350965750 C18 C 0.811024310 0.641513230 0.424625120 C19 C 0.872685490 0.668630040 0.455373020 C20 C 0.872784290 0.694610560 0.551468710 C21 C 0.735622360 0.639233210 0.272970630 C22 C 0.733874850 0.664411380 0.176185980 C23 C 0.670548730 0.688447780 0.144714300 H1 H 0.643473240 0.607519820 0.488032490 H2 H 0.641617490 0.495432700 0.495242250 H3 H 0.705408870 0.665518500 0.632867920 H4 H 0.566601150 0.661295560 0.353684520 H5 H 0.665761100 0.371963250 0.475436400 H6 H 0.800083060 0.730160780 0.765226800 H7 H 0.507770440 0.721216110 0.177298460 H8 H 0.845610880 0.611279330 0.273539610 H9 H 0.854922910 0.499399630 0.268898650 H10 H 0.918715540 0.669485430 0.406522920 H11 H 0.779907430 0.665262790 0.127340590 H12 H 0.839037040 0.375186000 0.291569170 H13 H 0.973358840 0.733384870 0.581359060 H14 H 0.681046950 0.724439990 -0.006567980 O1 O 0.754863990 0.299657250 0.384358520 O2 O 0.931284180 0.770131890 0.764973460 O3 O 0.547349530 0.758376410 -0.007234220 N1 N 0.705226550 0.387947570 0.432832190 N2 N 0.830872820 0.722993360 0.703904250 N3 N 0.557455300 0.714642640 0.153980730 N4 N 0.798548150 0.389683360 0.333806250 N5 N 0.924194650 0.724728850 0.604878640 N6 N 0.650777080 0.716378140 0.054954760 #END data_T2_00220 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 12.4428 _cell_length_b 11.14 _cell_length_c 19.9146 _cell_angle_alpha 90.0 _cell_angle_beta 70.8091 _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 0.793858060 0.369465860 0.460510980 C2 C 0.680674420 0.302454760 0.477903440 C3 C 0.587532040 0.315356780 0.539592000 C4 C 0.491934770 0.245990880 0.545361070 C5 C 0.316572310 0.153865370 0.580432280 C6 C 0.886184010 0.273000400 0.446043540 C7 C 0.965879750 0.261117290 0.480943520 C8 C 1.043164200 0.166969650 0.459911290 C9 C 1.186863560 0.029124300 0.445514200 C10 C 0.811753010 0.432877530 0.389527760 C11 C 0.828816660 0.555430690 0.376914590 C12 C 0.843443590 0.595752540 0.308360500 C13 C 0.871496010 0.706082980 0.206258630 C14 C 0.789527740 0.223119810 0.360996410 C15 C 0.678318460 0.222827840 0.423757360 C16 C 0.582739460 0.153384910 0.429451790 C17 C 0.489573270 0.166178880 0.491089110 C18 C 0.883828040 0.193372810 0.391897190 C19 C 0.961086880 0.099143680 0.370802210 C20 C 1.040802790 0.087157200 0.405639330 C21 C 0.809396920 0.353250030 0.335381330 C22 C 0.824024000 0.393457810 0.266773930 C23 C 0.841082130 0.515940780 0.254088630 H1 H 0.795684900 0.431313670 0.502570100 H2 H 0.589354030 0.376863340 0.581404380 H3 H 0.967696460 0.322617970 0.522759730 H4 H 0.830627590 0.616924340 0.418735340 H5 H 0.360143970 0.281645990 0.644799220 H6 H 1.156904940 0.167453040 0.521276300 H7 H 0.868157850 0.787202040 0.302246860 H8 H 0.787694560 0.161268260 0.318940380 H9 H 0.580921590 0.091898280 0.387629420 H10 H 0.959263900 0.037651220 0.328983630 H11 H 0.822195830 0.331958100 0.224959740 H12 H 0.353294510 0.050158330 0.487388490 H13 H 1.150057720 -0.064033570 0.363864460 H14 H 0.861310870 0.555713840 0.144835640 O1 O 0.220383320 0.125028210 0.614785020 O2 O 1.266884480 -0.024947770 0.452539820 O3 O 0.887619530 0.789050870 0.164862940 N1 N 0.386671140 0.236673680 0.598440190 N2 N 1.131939810 0.129848550 0.482905610 N3 N 0.861886980 0.709544510 0.278024400 N4 N 0.382982330 0.112000980 0.513663010 N5 N 1.128250620 0.005175250 0.398128720 N6 N 0.858197670 0.584871370 0.193247320 #END data_T2_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 19.7473 _cell_length_b 9.9394 _cell_length_c 60.4403 _cell_angle_alpha 90.0 _cell_angle_beta 12.2385 _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 0.884374980 0.731419310 0.490987930 C2 C 0.812948220 0.684138090 0.490223030 C3 C 1.008771770 0.602886670 0.414744280 C4 C 0.900523640 0.570889580 0.428191360 C5 C 0.833531730 0.490350010 0.414170330 C6 C 0.867629510 0.885126470 0.495803590 C7 C 1.109464080 0.972922140 0.425008860 C8 C 1.047215490 1.110006280 0.443150060 C9 C 1.065101680 1.341501210 0.437799880 C10 C 0.602525740 0.684915410 0.595159630 C11 C 0.621438080 0.604320450 0.607905810 C12 C 0.336215780 0.572963970 0.709606070 C13 C -0.057418230 0.493580450 0.858471440 C14 C 0.343316860 0.819062730 0.649230990 C15 C 0.518557760 0.731825010 0.576323340 C16 C 0.409942550 0.699888070 0.589883650 C17 C 0.605448720 0.618687270 0.514491830 C18 C 0.573237420 0.932813820 0.581904350 C19 C 0.510628640 1.069924410 0.600150000 C20 C 0.752140410 1.157804410 0.529450550 C21 C 0.308133210 0.732602590 0.681260520 C22 C 0.022606280 0.701322480 0.783045900 C23 C 0.041141400 0.620761540 0.795906420 H1 H 1.113043660 0.694377730 0.424108480 H2 H 1.236115640 0.566051210 0.348255390 H3 H 1.336817490 0.936087210 0.358515300 H4 H 0.848803180 0.567486570 0.541406680 H5 H 1.242884290 0.445104780 0.302194970 H6 H 1.454874870 1.224335270 0.323833960 H7 H 0.427217130 0.448045470 0.708951030 H8 H 0.114654130 0.856102070 0.716107110 H9 H 0.182566030 0.736710040 0.656386590 H10 H 0.283261510 1.106746960 0.666648370 H11 H -0.204749370 0.738146770 0.849538780 H12 H 0.387046740 0.583737690 0.552501480 H13 H 0.599035030 1.362969190 0.574141690 H14 H -0.428620370 0.586680910 0.959257800 O1 O 0.878011000 0.432675430 0.382598700 O2 O 1.156431630 1.456142650 0.411027370 O3 O -0.193327080 0.436525320 0.916850520 N1 N 1.032419060 0.493935100 0.369175620 N2 N 1.230728720 1.222816580 0.389408100 N3 N 0.269487860 0.496725080 0.749639820 N4 N 0.571488250 0.568598910 0.503983940 N5 N 0.769798570 1.297480570 0.524216070 N6 N -0.191443170 0.571388820 0.884448100 #END data_T2_00222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0179 _cell_length_b 12.5322 _cell_length_c 29.7308 _cell_angle_alpha 90.0 _cell_angle_beta 47.6805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209769970 0.388993210 0.203769620 C2 C 0.285553530 0.287463420 0.208004220 C3 C 0.204386920 0.228439060 0.260526500 C4 C 0.295358780 0.138065330 0.254876500 C5 C 0.388120930 -0.015035670 0.269851070 C6 C 0.355096330 0.474617200 0.176599790 C7 C 0.332428340 0.572997010 0.202713270 C8 C 0.481906760 0.640063730 0.170644490 C9 C 0.682629100 0.777523750 0.136860140 C10 C 0.198080970 0.366768150 0.155914260 C11 C 0.043374120 0.374421050 0.164641710 C12 C 0.060778020 0.350730210 0.115185100 C13 C 0.017743650 0.320682770 0.049310920 C14 C 0.516027740 0.333240730 0.100254840 C15 C 0.452188620 0.257128560 0.151681660 C16 C 0.543344920 0.166733730 0.145959000 C17 C 0.462381230 0.107659890 0.198423010 C18 C 0.521732630 0.444282200 0.120276890 C19 C 0.671389920 0.511290840 0.088144610 C20 C 0.648929830 0.609658390 0.114190910 C21 C 0.364717250 0.336432990 0.099591330 C22 C 0.382333970 0.312715420 0.050073700 C23 C 0.227800060 0.320324840 0.058731700 H1 H 0.080338290 0.412553360 0.247518760 H2 H 0.075684870 0.251866390 0.304022300 H3 H 0.203730400 0.596421320 0.246211310 H4 H -0.085318910 0.397842240 0.208142360 H5 H 0.143771260 0.060842280 0.341762520 H6 H 0.413388750 0.786436590 0.220006080 H7 H -0.195313720 0.368175840 0.139861200 H8 H 0.645461370 0.309676060 0.056507680 H9 H 0.672030240 0.143304630 0.102458160 H10 H 0.800079280 0.487858850 0.044645970 H11 H 0.511028720 0.289280840 0.006577520 H12 H 0.628204800 -0.027346030 0.178024390 H13 H 0.897821980 0.698249880 0.056267200 H14 H 0.289121030 0.279989740 -0.023877430 O1 O 0.393229510 -0.091187820 0.293708180 O2 O 0.747348260 0.861837120 0.133785580 O3 O -0.052144940 0.312466740 0.028523620 N1 N 0.254036490 0.062746130 0.297012690 N2 N 0.506240240 0.741450640 0.183127510 N3 N -0.063116220 0.350250170 0.108156240 N4 N 0.514938920 0.015250400 0.208827780 N5 N 0.767143190 0.693954690 0.094942760 N6 N 0.197786700 0.302754020 0.019971340 #END data_T2_00223 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 13.9127 _cell_length_b 7.0694 _cell_length_c 34.2274 _cell_angle_alpha 90.0 _cell_angle_beta 135.4799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.554278730 0.232628420 0.371892530 C2 C 0.593120120 0.298550610 0.424251820 C3 C 0.661675940 0.191663130 0.472125230 C4 C 0.687629930 0.277660340 0.515449640 C5 C 0.754108780 0.352150070 0.597394860 C6 C 0.399111540 0.259104760 0.323495910 C7 C 0.304488410 0.119032870 0.286631180 C8 C 0.167232540 0.171847930 0.245196140 C9 C -0.067485270 0.185103610 0.170713950 C10 C 0.618782800 0.374935700 0.362383710 C11 C 0.708911480 0.332268480 0.358240660 C12 C 0.756460720 0.482511000 0.349540270 C13 C 0.862823210 0.675579500 0.335476150 C14 C 0.478477840 0.575830100 0.363780920 C15 C 0.551876760 0.485287070 0.419838190 C16 C 0.577781540 0.571509910 0.463147480 C17 C 0.646290770 0.464830950 0.511025800 C18 C 0.357867760 0.445842310 0.319082260 C19 C 0.220593250 0.498883620 0.277653430 C20 C 0.125892930 0.359018750 0.240772240 C21 C 0.577539210 0.561673480 0.357970120 C22 C 0.625016490 0.712116970 0.349262880 C23 C 0.715121680 0.669681260 0.345116420 H1 H 0.586314890 0.087581200 0.375322280 H2 H 0.693536600 0.047451570 0.475532860 H3 H 0.336347390 -0.025182230 0.290041300 H4 H 0.740768020 0.188048970 0.361653480 H5 H 0.793973100 0.085116370 0.584413030 H6 H 0.041803780 -0.067810630 0.193782240 H7 H 0.893517080 0.381218680 0.344635620 H8 H 0.446443030 0.720875380 0.360354210 H9 H 0.545937540 0.715734670 0.459738150 H10 H 0.188747540 0.643104910 0.274246530 H11 H 0.593167660 0.856333980 0.345858360 H12 H 0.674072540 0.627987550 0.571582150 H13 H -0.078097470 0.475061410 0.180950260 H14 H 0.773614060 0.924089760 0.331803510 O1 O 0.802235290 0.341605170 0.643869260 O2 O -0.185687070 0.140751280 0.130797600 O3 O 0.932993050 0.730521880 0.328940750 N1 N 0.752255930 0.213451580 0.567872610 N2 N 0.048684970 0.070399850 0.202486920 N3 N 0.845327280 0.490405890 0.343574800 N4 N 0.687680860 0.505827140 0.560962180 N5 N -0.015890370 0.362775210 0.195576660 N6 N 0.780752250 0.782781730 0.336664590 #END data_T2_00224 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 48.3932 _cell_length_b 7.2957 _cell_length_c 74.558 _cell_angle_alpha 90.0 _cell_angle_beta 5.5612 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088113390 0.573157110 0.576467230 C2 C 0.101933870 0.653780000 0.548619770 C3 C 0.113464450 0.554273990 0.525261170 C4 C 0.125026050 0.653555350 0.501878370 C5 C 0.146412950 0.749999800 0.458692040 C6 C 0.341668600 0.653778920 0.422882130 C7 C 0.554860710 0.554271640 0.293749160 C8 C 0.768102800 0.653554970 0.164586590 C9 C 1.161659700 0.749998490 -0.073793940 C10 C -0.179299560 0.653780620 0.757924360 C11 C -0.404210280 0.554275860 0.910535080 C12 C -0.629184680 0.653559940 1.063187750 C13 C -1.044402380 0.750005570 1.344925890 C14 C 0.088116400 0.926845800 0.576465220 C15 C 0.101935290 0.846222370 0.548618850 C16 C 0.113467460 0.945727410 0.525259160 C17 C 0.125027310 0.846445100 0.501877520 C18 C 0.341670480 0.846222530 0.422880900 C19 C 0.554863710 0.945729160 0.293747130 C20 C 0.768104970 0.846445140 0.164585170 C21 C -0.179298140 0.846224370 0.757923430 C22 C -0.404206680 0.945731200 0.910532660 C23 C -0.629183560 0.846449300 1.063187020 H1 H 0.088115290 0.423678830 0.576465420 H2 H 0.113436040 0.405649100 0.525280510 H3 H 0.554845510 0.405646740 0.293758810 H4 H -0.404209190 0.405650830 0.910532900 H5 H 0.141479250 0.470270360 0.468648850 H6 H 1.070922970 0.470269000 -0.018830740 H7 H -0.948728960 0.470275870 1.280004000 H8 H 0.088120580 1.076324070 0.576461900 H9 H 0.113440960 1.094352310 0.525277120 H10 H 0.554850280 1.094354050 0.293755520 H11 H -0.404203010 1.094356220 0.910528810 H12 H 0.141483460 1.029729530 0.468646030 H13 H 1.070925480 1.029728470 -0.018832030 H14 H -0.948721800 1.029735480 1.279999660 O1 O 0.158222390 0.749999730 0.434843850 O2 O 1.378965270 0.749998210 -0.205413630 O3 O -1.273722470 0.750006750 1.500523120 N1 N 0.138004290 0.599345470 0.475633630 N2 N 1.007415820 0.599344450 0.019635050 N3 N -0.881685200 0.599350620 1.234517640 N4 N 0.138006140 0.900654770 0.475632400 N5 N 1.007418980 0.900653890 0.019632920 N6 N -0.881682950 0.900660340 1.234516080 #END data_T2_00225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9188 _cell_length_b 12.5036 _cell_length_c 34.9852 _cell_angle_alpha 90.0 _cell_angle_beta 149.0552 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733691650 0.766602710 0.035322110 C2 C 0.872233430 0.662029710 0.076945070 C3 C 0.883062340 0.599662900 0.112748460 C4 C 1.019416070 0.506877890 0.147590490 C5 C 1.216315100 0.348918960 0.212331430 C6 C 0.915327990 0.850669290 0.071316970 C7 C 0.962430340 0.946955470 0.102397610 C8 C 1.135044190 1.012860690 0.132507060 C9 C 1.398828400 1.147770020 0.188502680 C10 C 0.566167630 0.750113300 -0.043493860 C11 C 0.319675340 0.761804490 -0.108948560 C12 C 0.198623590 0.743085360 -0.175396330 C13 C -0.079578440 0.721806580 -0.297605190 C14 C 0.956963470 0.712509060 0.033584750 C15 C 0.993715590 0.632597430 0.075999650 C16 C 1.130173490 0.539793490 0.110825490 C17 C 1.141180570 0.477377110 0.146642860 C18 C 1.036811270 0.821236840 0.070371670 C19 C 1.209544240 0.887085260 0.100474680 C20 C 1.256809570 0.983359990 0.131559620 C21 C 0.687650720 0.720680700 -0.044439250 C22 C 0.566788180 0.701934800 -0.110871370 C23 C 0.320387680 0.713584680 -0.176344020 H1 H 0.639335700 0.789461640 0.036058340 H2 H 0.789217970 0.622393710 0.113470430 H3 H 0.868599730 0.969682910 0.103124920 H4 H 0.225861130 0.784528320 -0.108214890 H5 H 1.008379320 0.424708950 0.198673700 H6 H 1.175452480 1.156063780 0.176851340 H7 H -0.178011050 0.766070680 -0.268171370 H8 H 1.051328470 0.689645280 0.032852330 H9 H 1.223972850 0.517062020 0.110087350 H10 H 1.303357150 0.864350490 0.099741810 H11 H 0.660617890 0.679196980 -0.111597890 H12 H 1.361546690 0.339144550 0.195925380 H13 H 1.528617140 1.070501080 0.174101790 H14 H 0.175157120 0.680508500 -0.270919770 O1 O 1.291427620 0.269834320 0.248344990 O2 O 1.510846250 1.230425930 0.219674550 O3 O -0.266835290 0.718182950 -0.364830630 N1 N 1.067892050 0.428075540 0.187509320 N2 N 1.224194810 1.112167650 0.167106710 N3 N -0.041800890 0.747408420 -0.249159710 N4 N 1.258097860 0.381992980 0.186029000 N5 N 1.414401960 1.066084850 0.165626870 N6 N 0.148405820 0.701325430 -0.250639760 #END data_T2_00226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.1753 _cell_length_b 7.0843 _cell_length_c 28.1939 _cell_angle_alpha 90.0 _cell_angle_beta 136.3016 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379929430 0.421518830 0.485847820 C2 C 0.428076270 0.497112950 0.559226030 C3 C 0.476268120 0.396124530 0.616289530 C4 C 0.515325730 0.490675200 0.678880150 C5 C 0.591395880 0.579794620 0.791992430 C6 C 0.322527760 0.451695560 0.463637460 C7 C 0.281949430 0.312501980 0.440314020 C8 C 0.232215560 0.368847380 0.422493300 C9 C 0.144418520 0.387460670 0.387196920 C10 C 0.378062160 0.553679010 0.441380180 C11 C 0.384203590 0.500248080 0.399364480 C12 C 0.381205990 0.642376550 0.362852310 C13 C 0.379668340 0.819312180 0.293062540 C14 C 0.363662070 0.769438740 0.495651840 C15 C 0.419225110 0.686416560 0.564560270 C16 C 0.458263790 0.781193270 0.627140260 C17 C 0.506454040 0.680418950 0.684226820 C18 C 0.313676520 0.641000310 0.468971800 C19 C 0.263945020 0.697574780 0.451165000 C20 C 0.223343760 0.558591350 0.427840020 C21 C 0.369210980 0.742983980 0.446714530 C22 C 0.366199170 0.885318600 0.410215370 C23 C 0.372334300 0.832119910 0.368198920 H1 H 0.386805850 0.274477940 0.481706830 H2 H 0.483103890 0.249929120 0.612164740 H3 H 0.288787130 0.166303920 0.436194220 H4 H 0.391043350 0.354046630 0.395250400 H5 H 0.585705990 0.305953830 0.758783340 H6 H 0.176494460 0.129874920 0.388185370 H7 H 0.391878850 0.525235530 0.302022450 H8 H 0.356788370 0.916478380 0.499797570 H9 H 0.451428300 0.927399540 0.631255300 H10 H 0.257111390 0.843778420 0.455284920 H11 H 0.359367270 1.031518950 0.414340740 H12 H 0.559974500 0.856288160 0.774291020 H13 H 0.150761950 0.680209880 0.403691440 H14 H 0.366146050 1.075569710 0.317528970 O1 O 0.635854020 0.576618230 0.852980410 O2 O 0.098378610 0.345354500 0.366216720 O3 O 0.381279040 0.864635570 0.253055410 N1 N 0.566779240 0.433856810 0.744536560 N2 N 0.184012430 0.269150700 0.397893830 N3 N 0.385460510 0.638955090 0.317282230 N4 N 0.552920920 0.730251800 0.752888450 N5 N 0.170154210 0.565545570 0.406246110 N6 N 0.371602380 0.935350410 0.325634470 #END data_T2_00227 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 46.4045 _cell_length_b 19.9108 _cell_length_c 12.5987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578588280 0.698161880 0.419976880 C2 C 0.581721130 0.665684250 0.310550840 C3 C 0.605559870 0.670865720 0.244017840 C4 C 0.604210140 0.637420950 0.147195010 C5 C 0.612714740 0.592569690 -0.018294060 C6 C 0.551224550 0.740893520 0.415167760 C7 C 0.549414170 0.809334310 0.436609050 C8 C 0.522409130 0.839158840 0.427791110 C9 C 0.483567150 0.911068180 0.424731500 C10 C 0.572170660 0.640902160 0.497398750 C11 C 0.587979420 0.625249210 0.587957870 C12 C 0.578599460 0.570956960 0.648268280 C13 C 0.572287030 0.487618770 0.772787320 C14 C 0.533768780 0.629434510 0.366129960 C15 C 0.557334780 0.628289620 0.281252880 C16 C 0.555954800 0.594800020 0.184421620 C17 C 0.579767100 0.599939330 0.117828920 C18 C 0.526838030 0.703498710 0.385869480 C19 C 0.499808610 0.733267770 0.377012020 C20 C 0.497966010 0.801677320 0.398424780 C21 C 0.547784140 0.603507240 0.468100490 C22 C 0.538374110 0.549183220 0.528361160 C23 C 0.554156480 0.533475400 0.618902330 H1 H 0.597530520 0.727207880 0.442730430 H2 H 0.624393970 0.699741770 0.266654500 H3 H 0.568248620 0.838211680 0.459237680 H4 H 0.606814230 0.654128350 0.610577220 H5 H 0.643385050 0.652943420 0.059052660 H6 H 0.525149650 0.944527960 0.464654390 H7 H 0.606376110 0.556854810 0.783276650 H8 H 0.514827170 0.600388450 0.343369440 H9 H 0.537121440 0.565915470 0.161803560 H10 H 0.480975580 0.704384540 0.354386100 H11 H 0.519541300 0.520301950 0.505726170 H12 H 0.572490250 0.544231490 -0.026121300 H13 H 0.454254580 0.835816060 0.379482750 H14 H 0.535480900 0.448143700 0.698103900 O1 O 0.624160400 0.578150460 -0.101574000 O2 O 0.468865440 0.961125480 0.431169480 O3 O 0.575553080 0.451938590 0.849648890 N1 N 0.623684650 0.632071300 0.063744040 N2 N 0.513089620 0.904817410 0.443123230 N3 N 0.589062020 0.542208660 0.741174270 N4 N 0.585502670 0.573522000 0.017871910 N5 N 0.474907640 0.846268230 0.397250410 N6 N 0.550880040 0.483659250 0.695301580 #END data_T2_00228 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 25.0023 _cell_length_b 9.3471 _cell_length_c 16.0319 _cell_angle_alpha 90.0 _cell_angle_beta 130.3198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344470660 0.293535760 0.170265040 C2 C 0.332498200 0.279783650 0.064178430 C3 C 0.346989610 0.159714690 0.030439590 C4 C 0.332281710 0.168540970 -0.069241300 C5 C 0.317898960 0.128561460 -0.224417590 C6 C 0.391920520 0.423918760 0.230073430 C7 C 0.456396290 0.425073770 0.335859090 C8 C 0.491677710 0.555153970 0.375734420 C9 C 0.569544170 0.738948000 0.478114280 C10 C 0.273449840 0.333742020 0.136321930 C11 C 0.238297590 0.259040540 0.163239180 C12 C 0.173925150 0.313237900 0.124219590 C13 C 0.067869670 0.356979060 0.080986160 C14 C 0.292507700 0.522888120 0.052961780 C15 C 0.304225050 0.404574590 0.000353720 C16 C 0.289478310 0.413555940 -0.099388570 C17 C 0.303942800 0.293621970 -0.133214450 C18 C 0.363647300 0.548710530 0.166248320 C19 C 0.398884360 0.678917550 0.206029400 C20 C 0.463338950 0.680235390 0.311761260 C21 C 0.245176490 0.458533780 0.072496690 C22 C 0.180786130 0.512883060 0.033410400 C23 C 0.145586270 0.438318640 0.060246580 H1 H 0.366432200 0.196603640 0.219838450 H2 H 0.368819180 0.063336660 0.079731610 H3 H 0.478228650 0.328693740 0.385148360 H4 H 0.260133440 0.162658370 0.212525600 H5 H 0.359044750 -0.029202000 -0.103249740 H6 H 0.589422970 0.529611080 0.539923790 H7 H 0.130138620 0.179901760 0.176332570 H8 H 0.270547340 0.619816970 0.003384320 H9 H 0.267636600 0.509931630 -0.148681910 H10 H 0.377045430 0.775291320 0.156733420 H11 H 0.158950840 0.609255310 -0.015888030 H12 H 0.276850440 0.333584010 -0.288798130 H13 H 0.507228300 0.892398470 0.354376790 H14 H 0.047945000 0.542689780 -0.009213950 O1 O 0.317780960 0.071946510 -0.292447190 O2 O 0.620363250 0.805913960 0.552323030 O3 O 0.017121400 0.346583970 0.074758920 N1 N 0.340110240 0.071039110 -0.126181340 N2 N 0.555607580 0.593740990 0.475428430 N3 N 0.126012410 0.266654510 0.135361100 N4 N 0.295842570 0.266425700 -0.226112540 N5 N 0.511340170 0.789127550 0.375497020 N6 N 0.081744740 0.462041130 0.035429470 #END data_T2_00229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.8597 _cell_length_b 17.4699 _cell_length_c 24.0345 _cell_angle_alpha 90.0 _cell_angle_beta 46.2735 _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 0.085643900 0.550621140 0.809683580 C2 C 0.027839180 0.474028420 0.828088030 C3 C -0.085096700 0.462058580 0.882691800 C4 C -0.121620530 0.387774970 0.890798320 C5 C -0.222396140 0.277875910 0.926074460 C6 C 0.163614590 0.538194000 0.820938740 C7 C 0.164864670 0.580184530 0.869538970 C8 C 0.242560160 0.559877480 0.871632290 C9 C 0.352584360 0.549600920 0.895802310 C10 C 0.158476370 0.563841880 0.723425290 C11 C 0.155374730 0.627382610 0.690034500 C12 C 0.228709510 0.628627820 0.610118720 C13 C 0.330681230 0.658125400 0.482934000 C14 C 0.221633180 0.439773040 0.726930760 C15 C 0.101831230 0.413715960 0.783062030 C16 C 0.065412760 0.339374860 0.791103040 C17 C -0.047456500 0.327322280 0.845667630 C18 C 0.237607070 0.477881100 0.775912560 C19 C 0.315375550 0.457499420 0.777949310 C20 C 0.316724340 0.499424600 0.826501690 C21 C 0.232468870 0.503528930 0.678399000 C22 C 0.305884840 0.504698200 0.598445430 C23 C 0.302873440 0.568175290 0.564988090 H1 H 0.028168350 0.597466710 0.844658880 H2 H -0.142236720 0.508642590 0.917458730 H3 H 0.107719210 0.626764710 0.904310550 H4 H 0.098223060 0.673958420 0.724811610 H5 H -0.298174180 0.383908660 0.978190740 H6 H 0.228229170 0.632678740 0.950470420 H7 H 0.208155330 0.732020550 0.572497430 H8 H 0.279103170 0.392923980 0.691958820 H9 H 0.122561560 0.292798870 0.756322210 H10 H 0.372519030 0.410919690 0.743173050 H11 H 0.363022610 0.458114190 0.563674660 H12 H -0.083068330 0.208570990 0.847293460 H13 H 0.443337060 0.457342200 0.819571980 H14 H 0.423262990 0.556683530 0.441599970 O1 O -0.298525610 0.233878010 0.958016240 O2 O 0.392878990 0.560626940 0.921600230 O3 O 0.366502520 0.691100390 0.425160340 N1 N -0.226297870 0.356315270 0.938651380 N2 N 0.266082140 0.589004070 0.912730550 N3 N 0.247328810 0.681937580 0.559180940 N4 N -0.110447640 0.261883330 0.868153590 N5 N 0.381931990 0.494571790 0.842233140 N6 N 0.363178790 0.587505260 0.488683280 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2562 _cell_length_b 7.024 _cell_length_c 24.1496 _cell_angle_alpha 90.0 _cell_angle_beta 52.3657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352398940 1.293774220 0.009468230 C2 C 0.383085920 1.243644150 0.032519430 C3 C 0.397141300 1.368847370 0.061596570 C4 C 0.425151980 1.295192320 0.079180790 C5 C 0.470766170 1.246086150 0.116640330 C6 C 0.381730090 1.236493000 -0.067519450 C7 C 0.394651740 1.355689580 -0.122584510 C8 C 0.421523290 1.276017200 -0.189157980 C9 C 0.465027880 1.215802770 -0.307007670 C10 C 0.309343000 1.159211170 0.049428460 C11 C 0.261399640 1.213427270 0.092720300 C12 C 0.227392150 1.068761610 0.124531830 C13 C 0.158539290 0.888596060 0.188263560 C14 C 0.377212320 0.939940390 -0.010980780 C15 C 0.396586840 1.051122730 0.021393100 C16 C 0.424604020 0.977233230 0.038964190 C17 C 0.438684270 1.102223310 0.068028640 C18 C 0.395231150 1.043970440 -0.078645940 C19 C 0.422114800 0.964071380 -0.145217060 C20 C 0.435055730 1.083047930 -0.200310350 C21 C 0.322844020 0.966688390 0.038302090 C22 C 0.288862620 0.821811330 0.070087710 C23 C 0.240924370 0.875792970 0.113379720 H1 H 0.341913330 1.443315230 0.018110810 H2 H 0.386709340 1.517527690 0.070193940 H3 H 0.384223070 1.504373640 -0.113988160 H4 H 0.250974870 1.362115900 0.101315190 H5 H 0.442187120 1.515009940 0.122894450 H6 H 0.436929330 1.487280650 -0.264955060 H7 H 0.156344400 1.187729120 0.188473690 H8 H 0.387700210 0.790402100 -0.019622780 H9 H 0.435025930 0.828541780 0.030375910 H10 H 0.432539930 0.815383630 -0.153806390 H11 H 0.299291680 0.673127870 0.061496600 H12 H 0.481436400 0.955321050 0.090548590 H13 H 0.476177890 0.927590580 -0.297301220 H14 H 0.195593710 0.628039710 0.156126600 O1 O 0.492219240 1.272249760 0.140406170 O2 O 0.485308470 1.235823140 -0.369007060 O3 O 0.116780250 0.842384620 0.226547210 N1 N 0.444969440 1.378231980 0.108491840 N2 N 0.440057360 1.352300910 -0.254298630 N3 N 0.177603520 1.072105380 0.169812390 N4 N 0.466107940 1.076798840 0.091071300 N5 N 0.461196140 1.050867990 -0.271719310 N6 N 0.198742200 0.770672020 0.152391890 #END data_T2_00231 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 12.563 _cell_length_b 10.7944 _cell_length_c 36.8471 _cell_angle_alpha 90.0 _cell_angle_beta 34.0419 _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 0.134540960 0.354574270 0.540488820 C2 C 0.252827240 0.285938870 0.535521710 C3 C 0.450309420 0.278049240 0.480539230 C4 C 0.531372060 0.210975050 0.485921870 C5 C 0.731820410 0.112996910 0.469494910 C6 C -0.002302260 0.258831950 0.563192960 C7 C -0.019382260 0.228128750 0.531478600 C8 C -0.152943730 0.138247400 0.560139400 C9 C -0.348599520 -0.001804150 0.586676120 C10 C 0.011399380 0.446980270 0.596212600 C11 C 0.005899230 0.574484250 0.592256060 C12 C -0.116064970 0.642848440 0.648679040 C13 C -0.290308630 0.794853400 0.726452530 C14 C -0.072660390 0.249305730 0.647906920 C15 C 0.140088470 0.228662290 0.593968080 C16 C 0.220984190 0.161540900 0.599426840 C17 C 0.418371260 0.153565360 0.544504110 C18 C -0.115041700 0.201554810 0.621639670 C19 C -0.248709570 0.111619140 0.650367390 C20 C -0.265944730 0.080837250 0.618721690 C21 C -0.101340020 0.389703250 0.654659360 C22 C -0.223426960 0.457975090 0.711144180 C23 C -0.229065600 0.585438940 0.707261170 H1 H 0.222115110 0.399061140 0.495089930 H2 H 0.537370020 0.322296500 0.435403930 H3 H 0.067688380 0.272368770 0.486340670 H4 H 0.092981330 0.618715610 0.547115020 H5 H 0.836470240 0.212220500 0.395076480 H6 H -0.152670320 0.107129450 0.502359620 H7 H -0.099264820 0.836460410 0.630318220 H8 H -0.160224210 0.204814160 0.693303610 H9 H 0.133907660 0.117317630 0.644568620 H10 H -0.335776300 0.067388700 0.695506600 H11 H -0.310483120 0.413735810 0.756280430 H12 H 0.508722080 0.045708640 0.564988830 H13 H -0.480422250 -0.059381030 0.672272800 H14 H -0.427016310 0.669948090 0.800231030 O1 O 0.873715900 0.074742150 0.444247980 O2 O -0.425470720 -0.063276970 0.585161440 O3 O -0.355305930 0.894649530 0.753223600 N1 N 0.719386220 0.184992620 0.441657560 N2 N -0.205822900 0.086678840 0.542003900 N3 N -0.155912340 0.768875980 0.661698550 N4 N 0.542869870 0.095314120 0.533167740 N5 N -0.382338610 -0.003000360 0.633513910 N6 N -0.332428210 0.679197030 0.753208700 #END data_T2_00232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9954 _cell_length_b 23.4941 _cell_length_c 14.3839 _cell_angle_alpha 90.0 _cell_angle_beta 45.7699 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431607160 1.274296650 0.687551090 C2 C 0.397961730 1.327289630 0.693031270 C3 C 0.376238270 1.374307370 0.772987290 C4 C 0.346719130 1.418426890 0.763399470 C5 C 0.295626930 1.501118120 0.784821430 C6 C 0.389149690 1.223613370 0.714360250 C7 C 0.360005510 1.183436430 0.812269110 C8 C 0.323071460 1.140339730 0.820625390 C9 C 0.258304940 1.062069890 0.875150860 C10 C 0.498249050 1.268450180 0.546276500 C11 C 0.560841140 1.265997700 0.502849670 C12 C 0.615664980 1.260639740 0.369837420 C13 C 0.720245880 1.252023560 0.163453990 C14 C 0.417758640 1.269122710 0.528200330 C15 C 0.390426840 1.324474400 0.606328230 C16 C 0.360911190 1.368580950 0.596621880 C17 C 0.339166730 1.415605150 0.676494820 C18 C 0.381614630 1.220798110 0.627656810 C19 C 0.344678220 1.177710050 0.635901920 C20 C 0.315518850 1.137517920 0.733720850 C21 C 0.490714070 1.265634970 0.459572880 C22 C 0.545513840 1.260271260 0.326483640 C23 C 0.608112650 1.257817980 0.282932880 H1 H 0.437458350 1.276484830 0.754899220 H2 H 0.382064790 1.376480870 0.839937900 H3 H 0.365827530 1.185612250 0.879226330 H4 H 0.566657800 1.268176060 0.569814860 H5 H 0.317485910 1.485825630 0.895897150 H6 H 0.283323450 1.083872700 0.978585330 H7 H 0.706224070 1.257788940 0.327035090 H8 H 0.411904430 1.266937510 0.460856540 H9 H 0.355099060 1.366406390 0.529649650 H10 H 0.338861660 1.175537760 0.568936180 H11 H 0.539691850 1.258101190 0.259525860 H12 H 0.295580720 1.477641500 0.643838390 H13 H 0.261419210 1.075687510 0.726525080 H14 H 0.684318760 1.249603560 0.074976400 O1 O 0.269497640 1.547562130 0.820646830 O2 O 0.224634410 1.019619840 0.929242070 O3 O 0.780084930 1.248054620 0.073475820 N1 N 0.320073440 1.470366430 0.827265820 N2 N 0.288110250 1.094389930 0.904622950 N3 N 0.683681620 1.257049860 0.295179540 N4 N 0.308276040 1.465958630 0.691513720 N5 N 0.276312450 1.089982300 0.768871390 N6 N 0.671883990 1.252642280 0.159427560 #END data_T2_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 40.2259 _cell_length_b 7.1695 _cell_length_c 23.0416 _cell_angle_alpha 90.0 _cell_angle_beta 137.5678 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145209120 0.597602040 0.031624450 C2 C 0.110419180 0.615391030 -0.065139370 C3 C 0.088947180 0.468319830 -0.123049760 C4 C 0.058209250 0.513758740 -0.208857600 C5 C 0.005530680 0.513566620 -0.355048360 C6 C 0.192280700 0.702003590 0.075608800 C7 C 0.239659790 0.627771520 0.136068430 C8 C 0.277787170 0.746074030 0.168661960 C9 C 0.352199250 0.880354560 0.240989890 C10 C 0.121653350 0.709661580 0.050483300 C11 C 0.109627480 0.641849410 0.089783510 C12 C 0.088331910 0.766566910 0.101205450 C13 C 0.053070960 0.912684540 0.134454410 C14 C 0.128728780 0.940146530 -0.017980130 C15 C 0.101452230 0.801769950 -0.092129130 C16 C 0.070707170 0.847439210 -0.177950730 C17 C 0.049221420 0.700570920 -0.235910150 C18 C 0.183313750 0.888383670 0.048618850 C19 C 0.221419520 1.006894770 0.081166710 C20 C 0.268799450 0.932886600 0.141609380 C21 C 0.112686310 0.896041770 0.023493260 C22 C 0.091387420 1.020970590 0.034882210 C23 C 0.079344110 0.953378740 0.074153010 H1 H 0.152173510 0.452831600 0.052586020 H2 H 0.095870550 0.324381540 -0.102201860 H3 H 0.246582890 0.483829270 0.156911580 H4 H 0.116550450 0.497902510 0.110621350 H5 H 0.029670660 0.264224420 -0.285238750 H6 H 0.347047040 0.600024840 0.260442200 H7 H 0.073186780 0.629608720 0.162887840 H8 H 0.121763140 1.084913090 -0.038946850 H9 H 0.063779800 0.991384610 -0.198792270 H10 H 0.214491910 1.150836300 0.060320540 H11 H 0.084459910 1.164907970 0.014031100 H12 H 0.003602330 0.806056030 -0.363702350 H13 H 0.320979160 1.141858050 0.181980360 H14 H 0.047119420 1.171441790 0.084425890 O1 O -0.021078580 0.461878800 -0.428310110 O2 O 0.395774810 0.902936880 0.288413150 O3 O 0.036072440 0.941785870 0.160271410 N1 N 0.031429470 0.404338560 -0.281932050 N2 N 0.328298040 0.718434290 0.228481030 N3 N 0.072148730 0.746121170 0.137254950 N4 N 0.017389770 0.696154230 -0.324190280 N5 N 0.314258360 1.010249800 0.186222430 N6 N 0.058108910 1.037936960 0.094996290 #END data_T2_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 15.4948 _cell_length_b 23.5545 _cell_length_c 14.3351 _cell_angle_alpha 90.0 _cell_angle_beta 40.2319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335422080 0.979399420 0.468711630 C2 C 0.482032720 0.981654850 0.317783390 C3 C 0.591610950 0.986189960 0.286674790 C4 C 0.717510940 0.987574830 0.141703490 C5 C 0.942755310 0.991518580 -0.076151890 C6 C 0.265542740 1.028105870 0.475366040 C7 C 0.193054040 1.071715170 0.576783060 C8 C 0.136836550 1.112177660 0.564373100 C9 C 0.025967510 1.188232920 0.591174220 C10 C 0.278508740 0.924589470 0.474478480 C11 C 0.216972990 0.881148000 0.575111720 C12 C 0.171722500 0.834537210 0.561910320 C13 C 0.081101490 0.749889600 0.587244970 C14 C 0.364408240 0.973783730 0.266164730 C15 C 0.497803850 0.978599300 0.207577610 C16 C 0.623691930 0.979974600 0.062501280 C17 C 0.733318830 0.984512150 0.031241440 C18 C 0.281314060 1.025050390 0.365159490 C19 C 0.225135630 1.065499740 0.352606990 C20 C 0.152644470 1.109115170 0.453910800 C21 C 0.294280140 0.921533910 0.364271810 C22 C 0.249054280 0.874932720 0.350936990 C23 C 0.187530270 0.831474510 0.451448580 H1 H 0.323176260 0.981773430 0.554309940 H2 H 0.579423610 0.988544310 0.371793460 H3 H 0.180875170 1.074072190 0.661895180 H4 H 0.204803690 0.883508310 0.660216500 H5 H 0.869735630 0.994697620 0.121524130 H6 H 0.030402720 1.174786610 0.732471720 H7 H 0.080912120 0.773483080 0.728848760 H8 H 0.376662790 0.971411000 0.180559790 H9 H 0.635865920 0.977609250 -0.022606500 H10 H 0.237317890 1.063137040 0.267492810 H11 H 0.261245500 0.872573470 0.265815770 H12 H 0.915585230 0.985814710 -0.198861170 H13 H 0.076249290 1.165903330 0.412088570 H14 H 0.126759120 0.764600720 0.408465130 O1 O 1.062777880 0.994541960 -0.165958500 O2 O -0.039643640 1.231072870 0.636490870 O3 O 0.026713950 0.703985630 0.631720170 N1 N 0.845238150 0.991759740 0.073852400 N2 N 0.060154120 1.160217090 0.645311630 N3 N 0.107362230 0.784853740 0.641950120 N4 N 0.869931270 0.986975570 -0.098698110 N5 N 0.084847900 1.155433190 0.472760510 N6 N 0.132056010 0.780069640 0.469398870 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.4967 _cell_length_b 18.1354 _cell_length_c 15.8222 _cell_angle_alpha 90.0 _cell_angle_beta 95.3589 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346066860 0.382649940 0.811421210 C2 C 0.255431810 0.392974270 0.840485750 C3 C 0.218210450 0.350133580 0.900396630 C4 C 0.134648930 0.368520990 0.918190050 C5 C 0.000647030 0.375714120 0.969408100 C6 C 0.333469870 0.373237000 0.714980960 C7 C 0.361872390 0.313789820 0.669333550 C8 C 0.343957020 0.315573140 0.581546260 C9 C 0.331117750 0.292128420 0.437917260 C10 C 0.392946030 0.456251630 0.827553020 C11 C 0.471339510 0.466610770 0.876588920 C12 C 0.503422800 0.538216990 0.883513850 C13 C 0.582857520 0.643637340 0.914688620 C14 C 0.263650640 0.491602070 0.736476400 C15 C 0.210589210 0.452255290 0.799708150 C16 C 0.126994440 0.470719020 0.817449680 C17 C 0.089702060 0.427939840 0.877317710 C18 C 0.288626890 0.432518320 0.674203030 C19 C 0.270655280 0.434376500 0.586385820 C20 C 0.299009940 0.374991970 0.540673650 C21 C 0.348103040 0.515533060 0.786775170 C22 C 0.380122900 0.587196680 0.793641480 C23 C 0.458476090 0.597635740 0.842641610 H1 H 0.380895510 0.336602960 0.843095810 H2 H 0.252849810 0.304355380 0.931892680 H3 H 0.396505840 0.268008740 0.700829840 H4 H 0.505966130 0.420826190 0.908085200 H5 H 0.091535790 0.294734870 1.012166200 H6 H 0.394090470 0.218215670 0.525584630 H7 H 0.624541290 0.540019550 0.962081140 H8 H 0.228816860 0.537647290 0.704803590 H9 H 0.092368700 0.516507250 0.785960340 H10 H 0.236023760 0.480161890 0.554896670 H11 H 0.345484700 0.632978590 0.762151900 H12 H -0.038828700 0.467073710 0.893619700 H13 H 0.263727660 0.390555160 0.407037360 H14 H 0.494177640 0.712358300 0.843533020 O1 O -0.060942620 0.363280050 1.008978040 O2 O 0.336452060 0.262781640 0.369884770 O3 O 0.639126720 0.685449500 0.943201840 N1 N 0.079461070 0.338133600 0.973256970 N2 N 0.362455430 0.266553590 0.518116270 N3 N 0.578028080 0.567559070 0.926384850 N4 N 0.009250510 0.430950650 0.909411120 N5 N 0.292244350 0.359370400 0.454270330 N6 N 0.507817050 0.660376130 0.862539030 #END data_T2_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 18.2896 _cell_length_b 13.7842 _cell_length_c 24.1227 _cell_angle_alpha 90.0 _cell_angle_beta 42.9831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239057050 1.230638730 0.272600670 C2 C 0.273640020 1.158469950 0.298150540 C3 C 0.294319140 1.060244350 0.278674610 C4 C 0.325017540 1.006606390 0.307850460 C5 C 0.377280370 0.888134160 0.340471370 C6 C 0.133802840 1.275291070 0.351227540 C7 C 0.036863340 1.275307330 0.376399920 C8 C -0.050076310 1.319942610 0.450228440 C9 C -0.214907460 1.382845050 0.565247020 C10 C 0.321935100 1.312438420 0.227600850 C11 C 0.383216010 1.343662270 0.148811780 C12 C 0.454540580 1.419505650 0.118651680 C13 C 0.581804580 1.540001430 0.041748610 C14 C 0.256888470 1.310009370 0.359150010 C15 C 0.283342140 1.201655780 0.345242070 C16 C 0.314054590 1.148089830 0.374465110 C17 C 0.334742280 1.049892580 0.355051430 C18 C 0.143504880 1.318477080 0.398319490 C19 C 0.056599070 1.363153530 0.472191400 C20 C -0.040351870 1.363228800 0.497429730 C21 C 0.331637320 1.355624450 0.274692720 C22 C 0.402951360 1.431508020 0.244602890 C23 C 0.464265330 1.462791800 0.165852510 H1 H 0.231521020 1.197091450 0.236023440 H2 H 0.286834020 1.026898490 0.242298800 H3 H 0.029375670 1.241954920 0.340027380 H4 H 0.375724960 1.310302330 0.112443280 H5 H 0.352253030 0.857655890 0.269940590 H6 H -0.189893180 1.310573660 0.475718930 H7 H 0.539506110 1.454428830 -0.003543660 H8 H 0.264424540 1.343550570 0.395728850 H9 H 0.321555830 1.181448950 0.410827630 H10 H 0.064097760 1.396506260 0.508557190 H11 H 0.410446270 1.464853600 0.280972920 H12 H 0.380458620 0.983203320 0.406842860 H13 H -0.161687730 1.436123230 0.612620800 H14 H 0.567710010 1.579977770 0.133359360 O1 O 0.403456730 0.810757960 0.345452610 O2 O -0.308612700 1.405645720 0.615723910 O3 O 0.649412280 1.594579880 -0.013757630 N1 N 0.351119390 0.909236180 0.300064260 N2 N -0.156000600 1.332876870 0.492552230 N3 N 0.526240900 1.467456240 0.044268610 N4 N 0.366310240 0.976852740 0.373795950 N5 N -0.140810040 1.400492920 0.566284270 N6 N 0.541431780 1.535072460 0.118000490 #END data_T2_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 11.1802 _cell_length_b 20.1942 _cell_length_c 21.644 _cell_angle_alpha 90.0 _cell_angle_beta 116.8834 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258442850 1.131895840 0.870905330 C2 C 0.211940580 1.204068800 0.858884130 C3 C 0.109474960 1.231088590 0.870597560 C4 C 0.082302200 1.298133060 0.856400110 C5 C -0.000745190 1.404396990 0.841495700 C6 C 0.246579170 1.106678900 0.801714900 C7 C 0.173229390 1.051792310 0.765338910 C8 C 0.175193930 1.036909760 0.703046680 C9 C 0.145935730 0.991971610 0.599390930 C10 C 0.408464570 1.133625150 0.920607330 C11 C 0.471225560 1.101418820 0.984213150 C12 C 0.609329630 1.109226660 1.021929010 C13 C 0.831327730 1.106169050 1.102848730 C14 C 0.392451190 1.203089370 0.824815110 C15 C 0.284854860 1.242805170 0.833806420 C16 C 0.257792080 1.309883690 0.819586170 C17 C 0.155386010 1.336959530 0.831264150 C18 C 0.319493730 1.145415540 0.776636940 C19 C 0.321547930 1.130588340 0.714326990 C20 C 0.248277590 1.075736280 0.677910460 C21 C 0.481379300 1.172361860 0.895529450 C22 C 0.619543140 1.180214360 0.933201370 C23 C 0.682413360 1.148053020 0.996793150 H1 H 0.201803980 1.101809230 0.890383630 H2 H 0.053175170 1.201170410 0.889971430 H3 H 0.116920940 1.021877000 0.784709860 H4 H 0.414906820 1.071506680 1.003580510 H5 H -0.079166550 1.328072480 0.878487080 H6 H 0.055131610 0.950492110 0.656843360 H7 H 0.682591060 1.055053840 1.117759810 H8 H 0.449083560 1.233179240 0.805335520 H9 H 0.314116540 1.339798780 0.800224670 H10 H 0.377863880 1.160506220 0.694962600 H11 H 0.675848960 1.210135160 0.913833180 H12 H 0.132806040 1.440685210 0.805582390 H13 H 0.267106440 1.063103740 0.583939010 H14 H 0.894564230 1.167665460 1.044854370 O1 O -0.066786030 1.452358880 0.840205580 O2 O 0.109619140 0.956427570 0.549095610 O3 O 0.933739490 1.093769540 1.154481070 N1 N -0.010953590 1.340038370 0.862049600 N2 N 0.114651310 0.986860610 0.654722120 N3 N 0.701570340 1.084648730 1.085844390 N4 N 0.103209260 1.400688420 0.822785240 N5 N 0.228813450 1.047510890 0.615457460 N6 N 0.815732880 1.145299090 1.046579900 #END data_T2_00238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4614 _cell_length_b 12.9357 _cell_length_c 28.7518 _cell_angle_alpha 90.0 _cell_angle_beta 127.9764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123414080 0.452762420 0.704509680 C2 C -0.010104070 0.513148840 0.665489460 C3 C -0.139666130 0.474048300 0.639560970 C4 C -0.248719070 0.541753930 0.605458340 C5 C -0.458954740 0.620076100 0.546074250 C6 C 0.192305800 0.462887230 0.675386460 C7 C 0.232966330 0.381512520 0.657773350 C8 C 0.294186250 0.406937350 0.631994760 C9 C 0.398206040 0.407228740 0.587981940 C10 C 0.213040500 0.512205730 0.762730260 C11 C 0.271088220 0.472311960 0.818556250 C12 C 0.349688220 0.539229030 0.866233200 C13 C 0.485777570 0.616100010 0.957788520 C14 C 0.159962300 0.642793000 0.689987920 C15 C 0.009782120 0.616544650 0.657588260 C16 C -0.099215340 0.684369190 0.623488750 C17 C -0.228786710 0.645390140 0.597538780 C18 C 0.212192020 0.566283660 0.667485120 C19 C 0.273417280 0.591835660 0.641700890 C20 C 0.314118580 0.510573700 0.624075000 C21 C 0.232926690 0.615602310 0.754828970 C22 C 0.311539020 0.682633850 0.802483810 C23 C 0.369620630 0.642865020 0.858313680 H1 H 0.107963090 0.372450740 0.710645340 H2 H -0.155015440 0.394196380 0.645669590 H3 H 0.217607630 0.301660500 0.663877660 H4 H 0.255718810 0.392459640 0.824655460 H5 H -0.437106020 0.463673710 0.570334500 H6 H 0.347639360 0.268811420 0.608706780 H7 H 0.427776840 0.460037950 0.947256920 H8 H 0.175404110 0.723105280 0.683849120 H9 H -0.083849040 0.764224390 0.617392830 H10 H 0.288774410 0.671690740 0.635600740 H11 H 0.326886060 0.762488610 0.796378560 H12 H -0.379294320 0.764261080 0.547364340 H13 H 0.405454250 0.569398710 0.585737640 H14 H 0.485591030 0.760624940 0.924286850 O1 O -0.580557400 0.634712680 0.515467250 O2 O 0.450168440 0.378774180 0.565873330 O3 O 0.555407240 0.629940300 1.010534030 N1 N -0.388229050 0.528748270 0.573983900 N2 N 0.345793030 0.346476980 0.609868960 N3 N 0.420786940 0.525337680 0.926543770 N4 N -0.357093020 0.690636360 0.561612930 N5 N 0.376928330 0.508365110 0.597497600 N6 N 0.451922340 0.687226040 0.914172560 #END data_T2_00239 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 24.7742 _cell_length_b 7.1608 _cell_length_c 65.0156 _cell_angle_alpha 90.0 _cell_angle_beta 16.9161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504020290 0.950605510 0.593724120 C2 C 0.296973000 0.937108620 0.674142130 C3 C 0.172748320 1.085729800 0.720199840 C4 C -0.010799680 1.044283140 0.791896920 C5 C -0.323661830 1.050781370 0.913033890 C6 C 0.605598970 0.862712630 0.574941080 C7 C 0.740931710 0.948771770 0.537572820 C8 C 0.817008910 0.844739050 0.525819760 C9 C 0.983303400 0.735729440 0.492940220 C10 C 0.537355810 0.820711100 0.563262040 C11 C 0.615235010 0.871470370 0.516096990 C12 C 0.633829370 0.732135360 0.494550010 C13 C 0.694023470 0.557974220 0.443598460 C14 C 0.398536360 0.612402030 0.639313830 C15 C 0.239579390 0.753091640 0.698947410 C16 C 0.056001630 0.711414910 0.770657270 C17 C -0.068326820 0.859838370 0.816759900 C18 C 0.548204940 0.678694530 0.599746570 C19 C 0.624183410 0.574453060 0.588030910 C20 C 0.759481720 0.660293970 0.550682820 C21 C 0.479961610 0.636692860 0.588067550 C22 C 0.498487600 0.497153760 0.566554750 C23 C 0.576302430 0.547690940 0.519412880 H1 H 0.548595010 1.093541610 0.574459030 H2 H 0.217080620 1.227842000 0.701038020 H3 H 0.785254140 1.090888960 0.518415650 H4 H 0.659546480 1.013593440 0.496945130 H5 H -0.174753800 1.295509510 0.851921780 H6 H 1.021789470 1.007072190 0.467318710 H7 H 0.756908320 0.844351940 0.422163300 H8 H 0.353950770 0.469470370 0.658583460 H9 H 0.011681500 0.569291730 0.789810560 H10 H 0.579853690 0.432334760 0.607188770 H11 H 0.454147740 0.355040870 0.585717660 H12 H -0.341606320 0.760544420 0.924034730 H13 H 0.854940700 0.472105320 0.539430120 H14 H 0.590059410 0.309385550 0.494275080 O1 O -0.480550560 1.105297940 0.973064640 O2 O 1.091045330 0.726446600 0.467906680 O3 O 0.743118550 0.512731510 0.408606060 N1 N -0.167401980 1.156151260 0.851014890 N2 N 0.951808690 0.886360100 0.491271430 N3 N 0.704097440 0.734142210 0.449016790 N4 N -0.257263910 0.868033660 0.889852800 N5 N 0.861945980 0.598242790 0.530109740 N6 N 0.614234580 0.446024550 0.487855110 #END data_T2_00240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.5325 _cell_length_b 10.4673 _cell_length_c 15.1739 _cell_angle_alpha 90.0 _cell_angle_beta 107.9121 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225101640 0.082087890 0.430520890 C2 C 0.202422080 0.038620460 0.513693460 C3 C 0.222640320 -0.074851280 0.562593340 C4 C 0.196190310 -0.096929830 0.636526460 C5 C 0.167736520 -0.177598420 0.762041440 C6 C 0.155421850 0.106141090 0.351911130 C7 C 0.136103960 0.049443620 0.264744300 C8 C 0.070113570 0.084164850 0.202580120 C9 C -0.031304480 0.108333420 0.076924610 C10 C 0.260694330 0.212740990 0.456408340 C11 C 0.329903660 0.245660860 0.457144080 C12 C 0.352463790 0.370015570 0.482911200 C13 C 0.414474830 0.559608470 0.519546130 C14 C 0.142078970 0.244738820 0.475041420 C15 C 0.157249400 0.127119180 0.537917040 C16 C 0.130753050 0.105166680 0.611867480 C17 C 0.150912640 -0.008225370 0.660806420 C18 C 0.110248790 0.194640240 0.376134830 C19 C 0.044215720 0.229463330 0.314019110 C20 C 0.024835620 0.172869300 0.226859970 C21 C 0.215521340 0.301240280 0.480632170 C22 C 0.238015830 0.425679500 0.506418440 C23 C 0.307186250 0.458719910 0.507191090 H1 H 0.260188560 0.013344070 0.411707160 H2 H 0.257533130 -0.143189670 0.543886510 H3 H 0.170994040 -0.018902360 0.246039570 H4 H 0.364790410 0.177305950 0.438441470 H5 H 0.234739190 -0.277421280 0.700699100 H6 H 0.052520250 -0.015639970 0.073469990 H7 H 0.460631310 0.397484030 0.478708900 H8 H 0.106990750 0.313476460 0.493858730 H9 H 0.095871430 0.173524460 0.630577380 H10 H 0.009331400 0.297813680 0.332731030 H11 H 0.203127950 0.494021220 0.525132010 H12 H 0.103415340 -0.020142340 0.771120950 H13 H -0.078803300 0.241641160 0.143890550 H14 H 0.329306780 0.654763980 0.549128840 O1 O 0.164525440 -0.246638800 0.824651030 O2 O -0.074803020 0.097205450 0.000823680 O3 O 0.461225580 0.639808800 0.533088830 N1 N 0.205384340 -0.197881510 0.698653890 N2 N 0.034934510 0.046971190 0.111957060 N3 N 0.416665450 0.433410730 0.490981560 N4 N 0.134657020 -0.059317960 0.736581120 N5 N -0.035793120 0.185534170 0.149884420 N6 N 0.345937940 0.571974050 0.528909120 #END data_T2_00241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2702 _cell_length_b 12.4299 _cell_length_c 20.1952 _cell_angle_alpha 143.6628 _cell_angle_beta 127.1233 _cell_angle_gamma 55.6226 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081193790 0.604108560 0.769369060 C2 C 0.078366670 0.419711730 0.642350880 C3 C -0.008826960 0.365362550 0.543844170 C4 C 0.004754130 0.191337730 0.435439600 C5 C -0.014186720 -0.077618880 0.239682160 C6 C 0.121944940 0.557768700 0.836304550 C7 C 0.071396000 0.619512270 0.900912490 C8 C 0.121637090 0.561620920 0.955667420 C9 C 0.170357450 0.507014380 1.061034000 C10 C 0.165903530 0.689293120 0.817443900 C11 C 0.152306750 0.861593660 0.866147790 C12 C 0.239505230 0.914278350 0.904984640 C13 C 0.356432510 1.063744280 0.980966330 C14 C 0.260516470 0.391243310 0.751805280 C15 C 0.175936420 0.303891830 0.632794630 C16 C 0.189642790 0.129769050 0.524405160 C17 C 0.102550700 0.075248540 0.425861070 C18 C 0.219515260 0.441947860 0.826748180 C19 C 0.269867760 0.383916050 0.881473030 C20 C 0.219433790 0.445531230 0.946088860 C21 C 0.263473930 0.573472240 0.807887450 C22 C 0.350777360 0.625998700 0.846708560 C23 C 0.337301630 0.798189530 0.895406180 H1 H 0.005405590 0.694065970 0.776788080 H2 H -0.084176230 0.454825520 0.551230440 H3 H -0.003957050 0.708963610 0.908291510 H4 H 0.076949210 0.951031550 0.873518610 H5 H -0.140375170 0.139348170 0.297589420 H6 H 0.028580420 0.674596970 1.049548840 H7 H 0.198922170 1.184251260 0.976216740 H8 H 0.336301470 0.301275970 0.744378680 H9 H 0.265001160 0.040333800 0.517029840 H10 H 0.345222420 0.294469390 0.874090630 H11 H 0.426127810 0.536538820 0.839318510 H12 H 0.143274740 -0.197358340 0.269807510 H13 H 0.312231560 0.337893640 1.021769580 H14 H 0.482572830 0.847546150 0.948437160 O1 O -0.051649570 -0.194091350 0.134223230 O2 O 0.170268420 0.508940420 1.121883580 O3 O 0.393996460 1.178324350 1.025551760 N1 N -0.063982670 0.095710200 0.321998910 N2 N 0.094049150 0.596352690 1.025357290 N3 N 0.253390830 1.073097210 0.956797380 N4 N 0.088783470 -0.085630330 0.307036540 N5 N 0.246815040 0.415011100 1.010394340 N6 N 0.406156940 0.891755690 0.941834420 #END data_T2_00242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8486 _cell_length_b 20.9326 _cell_length_c 12.2518 _cell_angle_alpha 90.0 _cell_angle_beta 67.9131 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659848930 0.945623430 0.683590760 C2 C 0.547336620 0.902523160 0.724875510 C3 C 0.429688650 0.920752260 0.739031790 C4 C 0.339389020 0.874249170 0.777593420 C5 C 0.160777590 0.816686870 0.838133990 C6 C 0.712466780 0.942662000 0.779955140 C7 C 0.733687740 0.994650270 0.840451290 C8 C 0.782300000 0.981912660 0.925351280 C9 C 0.860066210 0.986666300 1.071393520 C10 C 0.753061960 0.912925390 0.575598690 C11 C 0.808378200 0.939900400 0.464252620 C12 C 0.891084410 0.902142200 0.377267700 C13 C 1.031768380 0.860716600 0.206079670 C14 C 0.708560330 0.830453840 0.726982760 C15 C 0.573840780 0.839859290 0.748485010 C16 C 0.483601310 0.793285570 0.787056790 C17 C 0.365954750 0.811439580 0.801257750 C18 C 0.738970990 0.879997750 0.803565000 C19 C 0.787600740 0.867182180 0.888476820 C20 C 0.808865690 0.919102990 0.949016030 C21 C 0.779566180 0.850261050 0.599208380 C22 C 0.862290940 0.812433080 0.512278090 C23 C 0.917650160 0.839332780 0.400931910 H1 H 0.639257960 0.994296790 0.665254250 H2 H 0.409228210 0.969147540 0.720785830 H3 H 0.713218610 1.043045180 0.822212130 H4 H 0.787899050 0.988295040 0.446021660 H5 H 0.166482020 0.913802520 0.792588010 H6 H 0.806694120 1.069419660 1.006128750 H7 H 0.963857870 0.954108160 0.213939460 H8 H 0.729143080 0.781779720 0.745323320 H9 H 0.504078850 0.744889000 0.805278510 H10 H 0.808069770 0.818785280 0.906705250 H11 H 0.882750480 0.764035940 0.530515000 H12 H 0.243533210 0.731629070 0.861224540 H13 H 0.883748190 0.887246410 1.074764040 H14 H 1.040911130 0.771935060 0.282576710 O1 O 0.054807330 0.802241740 0.865032110 O2 O 0.895697200 1.006635070 1.145493360 O3 O 1.102107440 0.855178630 0.105004830 N1 N 0.215230230 0.875992680 0.800552860 N2 N 0.814059280 1.021553900 1.000307980 N3 N 0.961095590 0.913700830 0.259319290 N4 N 0.256728110 0.777879080 0.837518400 N5 N 0.855556480 0.923440240 1.037274160 N6 N 1.002592930 0.815587020 0.296285140 #END data_T2_00243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8382 _cell_length_b 11.8087 _cell_length_c 12.4145 _cell_angle_alpha 110.3118 _cell_angle_beta 59.6176 _cell_angle_gamma 77.2121 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345320920 0.141898240 0.998505340 C2 C 0.423328460 0.213325600 0.937371400 C3 C 0.536355340 0.214044510 0.926835510 C4 C 0.593074140 0.285253810 0.867687570 C5 C 0.722327380 0.385930220 0.779774010 C6 C 0.193475990 0.254641400 1.124395200 C7 C 0.113185280 0.290125450 1.271167020 C8 C -0.023457830 0.396095370 1.369352320 C9 C -0.251055180 0.560903950 1.571788830 C10 C 0.350637770 0.043452880 0.874580960 C11 C 0.402547200 -0.098646440 0.811256950 C12 C 0.398147510 -0.170303580 0.699288460 C13 C 0.414624490 -0.333322240 0.513861400 C14 C 0.245110180 0.267281100 0.912007180 C15 C 0.368803560 0.281546390 0.890307650 C16 C 0.425444670 0.352814820 0.831101510 C17 C 0.538422580 0.353633160 0.820514310 C18 C 0.138950670 0.322862840 1.077331320 C19 C 0.002273660 0.428897290 1.175431910 C20 C -0.078109740 0.464475240 1.322179380 C21 C 0.296112590 0.111674190 0.827516820 C22 C 0.291635920 0.040124830 0.715522700 C23 C 0.343496050 -0.101924470 0.652115260 H1 H 0.387675120 0.088910600 1.035061720 H2 H 0.578467770 0.161343870 0.963172830 H3 H 0.155300310 0.237432490 1.307507650 H4 H 0.444664810 -0.151330200 0.847602010 H5 H 0.765493950 0.271440570 0.863010470 H6 H -0.125643800 0.431619290 1.588097830 H7 H 0.483812020 -0.387036440 0.619552480 H8 H 0.202760780 0.320273580 0.875450690 H9 H 0.383337800 0.405489320 0.794742890 H10 H -0.039830720 0.481579360 1.139076620 H11 H 0.249533370 0.092816370 0.679172370 H12 H 0.606982130 0.469768930 0.726188890 H13 H -0.284157490 0.629946230 1.451276410 H14 H 0.325297270 -0.188707420 0.482733080 O1 O 0.808795650 0.422646150 0.744250160 O2 O -0.361659200 0.633018630 1.696599530 O3 O 0.438835870 -0.442230720 0.424469610 N1 N 0.703660380 0.306457600 0.841813720 N2 N -0.129891820 0.456300330 1.520055460 N3 N 0.440141470 -0.309446960 0.614129670 N4 N 0.618290240 0.413271550 0.768125270 N5 N -0.215261880 0.563115060 1.446367360 N6 N 0.354771590 -0.202632520 0.540441090 #END data_T2_00244 loop_ _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 18.0375 _cell_length_b 13.2091 _cell_length_c 21.9916 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209380950 0.548438430 0.192887920 C2 C 0.130559350 0.540708330 0.167646100 C3 C 0.084443810 0.621688350 0.153202300 C4 C 0.014358670 0.598733100 0.130678820 C5 C -0.104536630 0.601746830 0.092647500 C6 C 0.209600760 0.488485040 0.252398760 C7 C 0.229953800 0.525545920 0.309240430 C8 C 0.226359350 0.458657410 0.358014940 C9 C 0.230183840 0.380590890 0.451560820 C10 C 0.258846320 0.489651610 0.148780840 C11 C 0.320587990 0.527705030 0.118477370 C12 C 0.358387640 0.461813030 0.080082200 C13 C 0.438605740 0.385587060 0.012745990 C14 C 0.166765130 0.363500070 0.178511650 C15 C 0.107372180 0.440083120 0.159823960 C16 C 0.037277840 0.417003360 0.137290990 C17 C -0.008882410 0.497873970 0.122838450 C18 C 0.186413350 0.387859200 0.244576650 C19 C 0.182787180 0.320858850 0.293328910 C20 C 0.203118100 0.357798070 0.350174730 C21 C 0.235658910 0.389025710 0.140958610 C22 C 0.273421640 0.323019060 0.102566070 C23 C 0.335146640 0.360954100 0.072241840 H1 H 0.227389030 0.626599440 0.198963550 H2 H 0.102357830 0.699400200 0.159239350 H3 H 0.247862300 0.603259910 0.315278570 H4 H 0.338490160 0.605421500 0.124516990 H5 H -0.046106150 0.735694950 0.111879460 H6 H 0.260338620 0.533223350 0.440464150 H7 H 0.451132510 0.537805530 0.038722730 H8 H 0.148752200 0.285341240 0.172435670 H9 H 0.019376120 0.339288010 0.131245610 H10 H 0.164880080 0.243145590 0.287284610 H11 H 0.255508370 0.245308000 0.096523530 H12 H -0.113515020 0.443162300 0.089139240 H13 H 0.192931390 0.240689810 0.417724140 H14 H 0.383724550 0.245272030 0.015983520 O1 O -0.163777230 0.631259900 0.073810060 O2 O 0.238726240 0.365323370 0.505382770 O3 O 0.489314200 0.371346120 -0.022282640 N1 N -0.044343110 0.659578510 0.112133260 N2 N 0.242290770 0.470193350 0.419488380 N3 N 0.420769250 0.474470550 0.043722030 N4 N -0.080647510 0.502028430 0.099885950 N5 N 0.205985880 0.312643360 0.407241210 N6 N 0.384464440 0.316920410 0.031474680 #END data_T2_00245 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 25.4913 _cell_length_b 7.4411 _cell_length_c 12.8665 _cell_angle_alpha 90.0 _cell_angle_beta 75.5159 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176329860 0.419848490 0.786679970 C2 C 0.162939500 0.340800330 0.686616420 C3 C 0.151695960 0.438361380 0.602455420 C4 C 0.140444600 0.341019460 0.518277030 C5 C 0.119670130 0.246458500 0.362928100 C6 C 0.134859390 0.340801530 0.882837030 C7 C 0.099992030 0.438363970 0.963703800 C8 C 0.065117240 0.341020220 1.044593300 C9 C 0.000752760 0.246460430 1.193883300 C10 C 0.231198370 0.340801580 0.790583380 C11 C 0.277342500 0.438363010 0.793834430 C12 C 0.323499310 0.341019990 0.797079800 C13 C 0.408686640 0.246460820 0.803064090 C14 C 0.176329880 0.073071020 0.786680190 C15 C 0.162939570 0.152118360 0.686616680 C16 C 0.151696050 0.054557110 0.602455730 C17 C 0.140444700 0.151898820 0.518277220 C18 C 0.134859380 0.152118340 0.882837310 C19 C 0.099992100 0.054555680 0.963703900 C20 C 0.065117160 0.151899210 1.044593620 C21 C 0.231198430 0.152118260 0.790583550 C22 C 0.277342460 0.054556860 0.793834720 C23 C 0.323499450 0.151899760 0.797080020 H1 H 0.176328920 0.566405900 0.786677100 H2 H 0.151701560 0.584082080 0.602456090 H3 H 0.099994510 0.584084680 0.963700380 H4 H 0.277341190 0.584083850 0.793826610 H5 H 0.124458810 0.520722180 0.398733960 H6 H 0.015593750 0.520724080 1.159481120 H7 H 0.389054970 0.520724050 0.801660800 H8 H 0.176329010 -0.073486380 0.786677660 H9 H 0.151701740 -0.091163600 0.602456070 H10 H 0.099994720 -0.091165030 0.963700280 H11 H 0.277341180 -0.091163970 0.793827280 H12 H 0.124458960 -0.027804960 0.398734430 H13 H 0.015594450 -0.027803320 1.159483510 H14 H 0.389054780 -0.027803500 0.801663640 O1 O 0.108197900 0.246457990 0.277139110 O2 O -0.034784400 0.246460250 1.276336710 O3 O 0.455732510 0.246460690 0.806349710 N1 N 0.127816130 0.394169410 0.423801290 N2 N 0.025979750 0.394170950 1.135385320 N3 N 0.375303140 0.394171180 0.800721150 N4 N 0.127816300 0.098747810 0.423801630 N5 N 0.025979620 0.098749220 1.135385390 N6 N 0.375303190 0.098749160 0.800721080 #END data_T2_00246 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 25.5512 _cell_length_b 25.5512 _cell_length_c 25.5512 _cell_angle_alpha 119.0962 _cell_angle_beta 119.0962 _cell_angle_gamma 119.0962 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344604320 0.243811090 0.623164360 C2 C 0.317616340 0.157345290 0.541676300 C3 C 0.457246020 0.248515410 0.642271030 C4 C 0.404008990 0.144949790 0.541924030 C5 C 0.389967840 0.038838910 0.444450590 C6 C 0.261490610 0.211526650 0.529731300 C7 C 0.353923300 0.348270890 0.620278660 C8 C 0.253469620 0.290282810 0.509879880 C9 C 0.152286400 0.268285710 0.393861880 C10 C 0.220020190 0.125613390 0.553599210 C11 C 0.277595290 0.190105280 0.664217170 C12 C 0.142280740 0.059847030 0.573896040 C13 C -0.023239970 -0.095533440 0.494932760 C14 C 0.001425880 -0.102673600 0.265644690 C15 C 0.130892510 -0.031177410 0.347149490 C16 C 0.077425010 -0.134964850 0.246577580 C17 C 0.216851060 -0.044011210 0.346944990 C18 C 0.074765640 0.023002820 0.335203220 C19 C -0.025901600 -0.035213420 0.224581060 C20 C 0.066311380 0.101321570 0.314900380 C21 C 0.033295070 -0.062910650 0.359071020 C22 C -0.102227480 -0.193376790 0.268521760 C23 C -0.044876810 -0.129113580 0.378917420 H1 H 0.489642560 0.390244970 0.774261580 H2 H 0.601449470 0.394109120 0.792506950 H3 H 0.498130960 0.493866190 0.770514040 H4 H 0.421807930 0.335702690 0.814451970 H5 H 0.643052070 0.315551220 0.727206430 H6 H 0.425448680 0.525608490 0.680893220 H7 H 0.264765950 0.192528940 0.773423470 H8 H -0.143608700 -0.249107090 0.114547220 H9 H -0.066788070 -0.280566620 0.096344090 H10 H -0.170110570 -0.180813620 0.074347010 H11 H -0.246431880 -0.338974960 0.118286840 H12 H 0.100217700 -0.232512860 0.161687450 H13 H -0.117387180 -0.022455940 0.115374040 H14 H -0.278069500 -0.355534900 0.207903940 O1 O 0.433891020 0.032415940 0.444459340 O2 O 0.148076600 0.308309670 0.383630610 O3 O -0.062963800 -0.129170360 0.505163920 N1 N 0.504974170 0.190978160 0.596731830 N2 N 0.301438580 0.387465150 0.553409890 N3 N 0.151129690 0.075918740 0.639959040 N4 N 0.212618420 -0.104194110 0.292158910 N5 N 0.009083050 0.092292920 0.248836780 N6 N -0.141226190 -0.219253900 0.335385700 #END data_T2_00247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.2637 _cell_length_b 16.1302 _cell_length_c 14.1701 _cell_angle_alpha 90.0 _cell_angle_beta 80.847 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.034097440 0.714444300 0.894419900 C2 C 0.084415400 0.664869430 0.941473020 C3 C 0.111658900 0.588398390 0.910987500 C4 C 0.156831720 0.553251950 0.963725560 C5 C 0.232367360 0.470330250 1.024737060 C6 C -0.026183910 0.729302980 0.972354770 C7 C -0.091961580 0.707013440 0.967849510 C8 C -0.139829330 0.726069740 1.046569110 C9 C -0.236000100 0.743189830 1.155520270 C10 C 0.065875090 0.799470680 0.870673690 C11 C 0.077529530 0.836165520 0.780664970 C12 C 0.107117520 0.914215950 0.773859010 C13 C 0.153901840 1.040212730 0.724964660 C14 C 0.065989130 0.788002760 1.042479510 C15 C 0.101767650 0.704892810 1.022032340 C16 C 0.146955790 0.669811110 1.074855950 C17 C 0.174224360 0.593368370 1.044472140 C18 C -0.008831590 0.769326540 1.052914700 C19 C -0.056664240 0.788426880 1.131719700 C20 C -0.122436800 0.766186100 1.127316030 C21 C 0.083227520 0.839494290 0.951233610 C22 C 0.112826540 0.917578480 0.944534350 C23 C 0.124510120 0.954332350 0.854605400 H1 H 0.020620080 0.683353980 0.831846930 H2 H 0.098259900 0.557495260 0.848764930 H3 H -0.105360060 0.676104480 0.905630180 H4 H 0.064131390 0.805249770 0.718449510 H5 H 0.191739040 0.435889560 0.902880610 H6 H -0.237053350 0.685700890 1.022608650 H7 H 0.119913360 0.957610030 0.628437310 H8 H 0.079468280 0.819088170 1.105054340 H9 H 0.160359720 0.700728380 1.137066700 H10 H -0.043259820 0.819338450 1.193933650 H11 H 0.126230980 0.948483480 1.006752410 H12 H 0.242184800 0.552243380 1.137078840 H13 H -0.186608250 0.802056430 1.256806420 H14 H 0.170357810 1.073964720 0.862636100 O1 O 0.269278380 0.413461500 1.036134090 O2 O -0.293912960 0.741581210 1.193384110 O3 O 0.174946040 1.098709290 0.675665530 N1 N 0.192594810 0.479357070 0.953577870 N2 N -0.208490160 0.713016350 1.065575640 N3 N 0.125390300 0.967365840 0.696880810 N4 N 0.219763500 0.542022200 1.079710500 N5 N -0.181321460 0.775681010 1.191708620 N6 N 0.152559180 1.030030700 0.823013730 #END data_T2_00248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.2799 _cell_length_b 16.209 _cell_length_c 9.0797 _cell_angle_alpha 90.0 _cell_angle_beta 82.9669 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203685060 0.530314550 0.375892820 C2 C 0.286464560 0.573867730 0.382983460 C3 C 0.312310250 0.610458460 0.508126720 C4 C 0.390179990 0.647078830 0.491685300 C5 C 0.511180560 0.714671180 0.523153350 C6 C 0.163092040 0.573877540 0.253971430 C7 C 0.085177090 0.610488360 0.270611410 C8 C 0.059262080 0.647119200 0.145638280 C9 C -0.011276820 0.714718440 -0.023189380 C10 C 0.224786730 0.443203360 0.318443920 C11 C 0.198775800 0.369939120 0.389323840 C12 C 0.224782930 0.296669630 0.318611320 C13 C 0.250075250 0.161438350 0.249930280 C14 C 0.296229100 0.530338380 0.123961290 C15 C 0.336817770 0.573880580 0.245907160 C16 C 0.414735530 0.610484730 0.229295430 C17 C 0.440650320 0.647091680 0.354290390 C18 C 0.213445560 0.573890520 0.116894240 C19 C 0.187603570 0.610514710 -0.008222680 C20 C 0.109732410 0.647132290 0.008242960 C21 C 0.275140370 0.443216240 0.181366710 C22 C 0.301201590 0.369965580 0.110491180 C23 C 0.275253120 0.296682430 0.181216680 H1 H 0.164575180 0.530306570 0.482367560 H2 H 0.273421750 0.610439450 0.613991610 H3 H 0.046290980 0.610475190 0.376478810 H4 H 0.159892230 0.369932880 0.495194030 H5 H 0.415915490 0.699073940 0.699317080 H6 H -0.062398870 0.699109510 0.199135620 H7 H 0.176884710 0.192590830 0.449192750 H8 H 0.335342260 0.530350420 0.017489970 H9 H 0.453623920 0.610485760 0.123430410 H10 H 0.226494280 0.610521470 -0.114085270 H11 H 0.340094530 0.369979300 0.004630800 H12 H 0.562300110 0.699111440 0.300815690 H13 H 0.083984630 0.699145700 -0.199367220 H14 H 0.323267940 0.192628340 0.050689500 O1 O 0.564065500 0.751994160 0.578468010 O2 O -0.064172560 0.752031940 -0.078491470 O3 O 0.250118990 0.086755770 0.249951310 N1 N 0.434235940 0.688168860 0.591214710 N2 N -0.013167710 0.688212690 0.123356880 N3 N 0.210632060 0.214425130 0.357233290 N4 N 0.513074600 0.688188900 0.376592790 N5 N 0.065671160 0.688233230 -0.091264980 N6 N 0.289471090 0.214445460 0.142611330 #END data_T2_00249 loop_ _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 20.8321 _cell_length_b 17.2448 _cell_length_c 17.5296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323800850 0.382974630 0.640771740 C2 C 0.353065160 0.453653470 0.680404620 C3 C 0.376612330 0.455850290 0.754673520 C4 C 0.401443740 0.526060490 0.780302790 C5 C 0.446701600 0.625953980 0.848849990 C6 C 0.256797400 0.407645270 0.614588840 C7 C 0.199374770 0.371152940 0.633511690 C8 C 0.143221220 0.402661370 0.603774960 C9 C 0.039024100 0.431122110 0.570135850 C10 C 0.363108160 0.370360040 0.568116600 C11 C 0.395097580 0.302528210 0.547979230 C12 C 0.428381790 0.302691810 0.479177260 C13 C 0.489253110 0.273304800 0.373442010 C14 C 0.326083970 0.503965820 0.554203040 C15 C 0.354307410 0.519484810 0.633302370 C16 C 0.379139280 0.589760120 0.658861440 C17 C 0.402688910 0.592044880 0.733091070 C18 C 0.258039560 0.473477090 0.567486370 C19 C 0.201901820 0.505064260 0.537698710 C20 C 0.144466220 0.468645970 0.556563210 C21 C 0.364350440 0.436191890 0.521014080 C22 C 0.397624450 0.436438800 0.452166810 C23 C 0.429626980 0.368676030 0.431965580 H1 H 0.322836310 0.331842130 0.677360170 H2 H 0.375656760 0.405003880 0.791045310 H3 H 0.198418490 0.320310120 0.669888300 H4 H 0.394140220 0.251689500 0.584361460 H5 H 0.434608310 0.514842790 0.896075940 H6 H 0.061379400 0.336468890 0.640906060 H7 H 0.473572180 0.191997380 0.460846720 H8 H 0.327049270 0.555101440 0.517618840 H9 H 0.380102760 0.640598190 0.622478670 H10 H 0.202864550 0.555905840 0.501320650 H11 H 0.398585820 0.487284460 0.415794110 H12 H 0.438219780 0.706224640 0.759142770 H13 H 0.064990520 0.527849790 0.503971400 H14 H 0.477182470 0.383378810 0.323912650 O1 O 0.471350810 0.662899080 0.899739830 O2 O -0.018859690 0.428611300 0.564583530 O3 O 0.522533740 0.238861730 0.328093750 N1 N 0.428242890 0.548198400 0.849608930 N2 N 0.079128900 0.381356720 0.610935520 N3 N 0.464669250 0.246212890 0.442500280 N4 N 0.430187970 0.651271300 0.775860360 N5 N 0.081073860 0.484429960 0.537187340 N6 N 0.466614380 0.349286150 0.368751930 #END data_T2_00250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.4064 _cell_length_b 10.0034 _cell_length_c 15.4798 _cell_angle_alpha 90.0 _cell_angle_beta 111.7235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083110600 0.653629250 0.411948070 C2 C 0.071598540 0.504490780 0.409516860 C3 C 0.027024170 0.447238050 0.367166690 C4 C 0.023905980 0.308968950 0.372680050 C5 C 0.000047700 0.089144480 0.361973990 C6 C 0.107020810 0.690691820 0.514700610 C7 C 0.092234800 0.790034450 0.560821870 C8 C 0.118915180 0.808402150 0.654821940 C9 C 0.150053230 0.877664700 0.807411180 C10 C 0.121163520 0.667163390 0.369850180 C11 C 0.118261120 0.746678550 0.294152230 C12 C 0.156825540 0.745204940 0.266298970 C13 C 0.209895570 0.777841920 0.193993930 C14 C 0.156883180 0.509526130 0.497103970 C15 C 0.111738340 0.426084340 0.455850260 C16 C 0.108673780 0.287748600 0.461414980 C17 C 0.064139080 0.230380170 0.419121130 C18 C 0.147160830 0.612284820 0.561034420 C19 C 0.173885200 0.630543070 0.655071080 C20 C 0.159148340 0.729813210 0.701263340 C21 C 0.161303580 0.588756270 0.416183900 C22 C 0.199911070 0.587188210 0.388401100 C23 C 0.197058570 0.666616390 0.312739910 H1 H 0.051931340 0.714527400 0.375958950 H2 H -0.003973840 0.507797300 0.331376840 H3 H 0.061234680 0.850586970 0.525034090 H4 H 0.087258540 0.807223560 0.258367110 H5 H -0.048162630 0.244724790 0.302444040 H6 H 0.089170600 0.966626130 0.710240250 H7 H 0.143949590 0.875209670 0.148650010 H8 H 0.188060500 0.448620860 0.533093160 H9 H 0.139676210 0.227199100 0.497192250 H10 H 0.204885570 0.569987020 0.690850420 H11 H 0.230909130 0.526625060 0.424183500 H12 H 0.068529740 0.016784950 0.437142220 H13 H 0.205863700 0.738688670 0.844938580 H14 H 0.260642480 0.647271910 0.283349570 O1 O -0.024236590 -0.010550270 0.343238420 O2 O 0.156144860 0.937629870 0.878848790 O3 O 0.228090250 0.817546330 0.141231630 N1 N -0.014142370 0.221270240 0.338989370 N2 N 0.114313300 0.896513610 0.720439580 N3 N 0.165558540 0.811036710 0.195157290 N4 N 0.048704980 0.098508290 0.411534010 N5 N 0.177160510 0.773751100 0.792984500 N6 N 0.228405830 0.688274060 0.267702030 #END data_T2_00251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.4808 _cell_length_b 12.6444 _cell_length_c 19.8815 _cell_angle_alpha 90.0 _cell_angle_beta 81.5821 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170362080 0.281187480 0.703188840 C2 C 0.135714470 0.323595070 0.765696710 C3 C 0.141469730 0.305144440 0.833169230 C4 C 0.105772320 0.351016770 0.882942700 C5 C 0.057979440 0.407578490 0.982537410 C6 C 0.135655740 0.220305580 0.661690750 C7 C 0.141356830 0.114975190 0.641695480 C8 C 0.105608500 0.073955720 0.603975960 C9 C 0.057727710 -0.029835690 0.542094750 C10 C 0.189292540 0.377941170 0.660622890 C11 C 0.240092970 0.405180340 0.639753970 C12 C 0.249454720 0.496765930 0.601166350 C13 C 0.284828330 0.637712360 0.537686510 C14 C 0.096620050 0.395640640 0.671670610 C15 C 0.095591410 0.385869180 0.748547480 C16 C 0.059854020 0.431818280 0.798285580 C17 C 0.065555980 0.413435710 0.865753620 C18 C 0.095532360 0.282579960 0.644541450 C19 C 0.059740240 0.241650400 0.606811630 C20 C 0.065391990 0.136374530 0.586786880 C21 C 0.149169190 0.440215740 0.643473600 C22 C 0.158476770 0.531854640 0.604870250 C23 C 0.209238500 0.559184760 0.583977280 H1 H 0.201526570 0.232816230 0.716511570 H2 H 0.172460830 0.257056730 0.846409780 H3 H 0.172345550 0.066884770 0.654940440 H4 H 0.271078870 0.357086400 0.653003930 H5 H 0.122682680 0.311215580 0.982528380 H6 H 0.122455410 -0.089234760 0.579296140 H7 H 0.330362160 0.521911220 0.575277300 H8 H 0.065453900 0.444011340 0.658352300 H9 H 0.028870280 0.479920450 0.785037620 H10 H 0.028754140 0.289749870 0.593567940 H11 H 0.127487800 0.579950360 0.591631250 H12 H 0.006038780 0.492255890 0.932673210 H13 H 0.005811980 0.091805710 0.529439400 H14 H 0.213718160 0.702950410 0.525420820 O1 O 0.042691080 0.421579120 1.042283060 O2 O 0.042396180 -0.104381790 0.512657280 O3 O 0.315466980 0.698322890 0.507387100 N1 N 0.100241810 0.348899940 0.953565550 N2 N 0.100024860 -0.025680100 0.576396110 N3 N 0.294496760 0.545955830 0.572619040 N4 N 0.037420690 0.446403360 0.926714820 N5 N 0.037203480 0.071823070 0.549545700 N6 N 0.231675430 0.643459360 0.545768590 #END data_T2_00252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 50.3107 _cell_length_b 11.8583 _cell_length_c 12.8126 _cell_angle_alpha 90.0 _cell_angle_beta 135.1523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108068570 0.722544450 0.179740580 C2 C 0.101269680 0.781631780 0.265256660 C3 C 0.067701980 0.831623630 0.203711520 C4 C 0.067218170 0.881239280 0.300746010 C5 C 0.051881860 0.972999790 0.410597370 C6 C 0.141747590 0.782195910 0.223421480 C7 C 0.142223130 0.832678410 0.126691240 C8 C 0.175791300 0.882771640 0.188534740 C9 C 0.223298310 0.975396590 0.233436180 C10 C 0.121445670 0.603305500 0.243486650 C11 C 0.104841420 0.503371070 0.163638530 C12 C 0.121323400 0.403012760 0.242368860 C13 C 0.137295090 0.217966370 0.318438390 C14 C 0.166938640 0.721835680 0.461883900 C15 C 0.133300980 0.781245960 0.418771100 C16 C 0.132857840 0.830839020 0.515980370 C17 C 0.099323900 0.880852540 0.454617350 C18 C 0.173779080 0.781810280 0.376936880 C19 C 0.207379620 0.831893890 0.438963420 C20 C 0.207897140 0.882385220 0.342406380 C21 C 0.153477170 0.602919740 0.397002200 C22 C 0.169997600 0.502586720 0.475908910 C23 C 0.153429080 0.402625940 0.396239850 H1 H 0.083187970 0.722846850 0.060499880 H2 H 0.042964030 0.831909190 0.085150850 H3 H 0.117484410 0.832971910 0.008131420 H4 H 0.080101830 0.503674040 0.045079510 H5 H 0.012556830 0.952365200 0.179865810 H6 H 0.169490060 0.954548970 0.017673030 H7 H 0.090749040 0.261134150 0.095498240 H8 H 0.191818170 0.721538820 0.581125760 H9 H 0.157595820 0.830528910 0.634540880 H10 H 0.232116850 0.831591590 0.557524750 H11 H 0.194734110 0.502293930 0.594471150 H12 H 0.105676560 0.951243790 0.626155650 H13 H 0.262610250 0.953425780 0.463962660 H14 H 0.183869350 0.260012760 0.541787880 O1 O 0.034547730 1.023779480 0.428774650 O2 O 0.240670460 1.026635530 0.215744000 O3 O 0.137246460 0.115884570 0.317964760 N1 N 0.039105750 0.937257790 0.277519840 N2 N 0.185897350 0.939314840 0.125808890 N3 N 0.112251510 0.290708450 0.198597610 N4 N 0.089257490 0.936653600 0.517879230 N5 N 0.236049070 0.938711370 0.366168440 N6 N 0.162403240 0.290104660 0.438957410 #END data_T2_00253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.359 _cell_length_b 13.0486 _cell_length_c 14.9681 _cell_angle_alpha 90.0 _cell_angle_beta 52.9317 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173985730 0.455912860 0.690282570 C2 C 0.202115720 0.451190020 0.574199980 C3 C 0.252496860 0.368713730 0.500470080 C4 C 0.271101370 0.379495530 0.398349040 C5 C 0.319337300 0.358683570 0.222252030 C6 C 0.237575360 0.550243940 0.689742210 C7 C 0.317795330 0.551077120 0.713174620 C8 C 0.366232340 0.645188440 0.708249160 C9 C 0.469509130 0.778159770 0.711543870 C10 C 0.043564000 0.479776870 0.772404740 C11 C -0.039355470 0.421336410 0.865315310 C12 C -0.154097070 0.456154300 0.929877990 C13 C -0.351981790 0.479691390 1.061415000 C14 C 0.117414170 0.621851020 0.639816830 C15 C 0.171334920 0.541477200 0.546741730 C16 C 0.189884760 0.552369780 0.444616080 C17 C 0.240248970 0.469992570 0.370826950 C18 C 0.206794550 0.640531740 0.662283640 C19 C 0.255182650 0.734735010 0.657319830 C20 C 0.335380220 0.735685780 0.680726840 C21 C 0.012783020 0.570064650 0.744946210 C22 C -0.101967610 0.604993390 0.809460810 C23 C -0.184949470 0.546651150 0.902356030 H1 H 0.197896740 0.385781940 0.711606910 H2 H 0.276256960 0.298982960 0.521686350 H3 H 0.341562610 0.481345340 0.734382390 H4 H -0.015579570 0.351603620 0.886513220 H5 H 0.349405070 0.242670410 0.299582120 H6 H 0.486878330 0.626703250 0.747541400 H7 H -0.265188700 0.353444550 1.067823770 H8 H 0.093507690 0.691979950 0.618485060 H9 H 0.166100450 0.622097780 0.423419220 H10 H 0.231405410 0.804462070 0.636114660 H11 H -0.125736120 0.674719860 0.788246060 H12 H 0.259920790 0.505148800 0.219756480 H13 H 0.397392580 0.889182520 0.667718240 H14 H -0.354672620 0.615924350 0.987999470 O1 O 0.354493330 0.322202780 0.132604860 O2 O 0.535044380 0.826606280 0.720982930 O3 O -0.452744780 0.467692400 1.141641890 N1 N 0.318476360 0.313885940 0.307368270 N2 N 0.447079710 0.673102780 0.726367200 N3 N -0.256382740 0.417518980 1.025972960 N4 N 0.270282380 0.455249590 0.264376600 N5 N 0.398886370 0.814466450 0.683374800 N6 N -0.304576470 0.558882660 0.982980690 #END data_T2_00254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.4113 _cell_length_b 16.4413 _cell_length_c 29.49 _cell_angle_alpha 90.0 _cell_angle_beta 38.7631 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070518940 0.130247730 0.336917580 C2 C 0.015333260 0.208202490 0.337595170 C3 C -0.113827320 0.217719450 0.369900150 C4 C -0.144696780 0.293835870 0.364518770 C5 C -0.244578470 0.405238500 0.371028480 C6 C 0.207060420 0.110971640 0.257211500 C7 C 0.239149020 0.038714630 0.221904500 C8 C 0.369568980 0.033037960 0.148899630 C9 C 0.567349840 -0.006513490 0.030615690 C10 C 0.108771470 0.152591920 0.370102830 C11 C 0.058171260 0.115353660 0.429737110 C12 C 0.105872190 0.144708450 0.451700000 C13 C 0.150981700 0.169814160 0.508689870 C14 C 0.245430220 0.248727200 0.269868710 C15 C 0.110502800 0.272667210 0.301113840 C16 C 0.079759980 0.348849410 0.295692250 C17 C -0.049306060 0.358450500 0.327952670 C18 C 0.302230590 0.175436780 0.220729840 C19 C 0.432738150 0.169846070 0.147695870 C20 C 0.464960040 0.097652670 0.112333260 C21 C 0.203941590 0.217057140 0.333621260 C22 C 0.251759510 0.246484270 0.355528750 C23 C 0.201262740 0.209322930 0.415133980 H1 H -0.003405810 0.080176600 0.365254150 H2 H -0.187327280 0.167932070 0.398079860 H3 H 0.165645430 -0.011070550 0.250082540 H4 H -0.015336270 0.065570850 0.457912980 H5 H -0.348899740 0.293303500 0.418342840 H6 H 0.394427540 -0.083659520 0.106696250 H7 H 0.013218550 0.077781400 0.544378150 H8 H 0.319349950 0.298801160 0.241532020 H9 H 0.153259810 0.398635730 0.267522460 H10 H 0.506234480 0.219634520 0.119524400 H11 H 0.325252610 0.296274880 0.327354800 H12 H -0.072227750 0.480712410 0.312286070 H13 H 0.671101500 0.103748460 0.000639390 H14 H 0.289893080 0.265189280 0.438320340 O1 O -0.326075450 0.448917650 0.384719990 O2 O 0.650241730 -0.046201790 -0.024604780 O3 O 0.149535490 0.165846890 0.550265640 N1 N -0.261255030 0.323778230 0.389878100 N2 N 0.434035680 -0.028823230 0.098365500 N3 N 0.077493300 0.122168560 0.507750640 N4 N -0.112247030 0.424711460 0.332758900 N5 N 0.583043510 0.072110190 0.041246090 N6 N 0.226501110 0.223102130 0.450631380 #END data_T2_00255 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 22.3512 _cell_length_b 22.3512 _cell_length_c 18.4803 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.086443440 0.389756520 0.279699030 C2 C -0.100276190 0.378361430 0.199814220 C3 C -0.059290750 0.360643960 0.147323230 C4 C -0.080825660 0.352573000 0.077371350 C5 C -0.093271100 0.333476780 -0.044117380 C6 C -0.106870770 0.453775330 0.295386230 C7 C -0.071429230 0.499489620 0.323267830 C8 C -0.098512220 0.554860870 0.333713120 C9 C -0.121197770 0.652842800 0.360607630 C10 C -0.128259440 0.348860300 0.322677620 C11 C -0.110800970 0.306341090 0.373484240 C12 C -0.155870270 0.273454400 0.406854830 C13 C -0.211751080 0.208546120 0.476056620 C14 C -0.197688060 0.406916480 0.248663230 C15 C -0.160804530 0.387698190 0.182927750 C16 C -0.182413420 0.379636130 0.112973700 C17 C -0.141494700 0.361931410 0.060445580 C18 C -0.167399490 0.463112220 0.278499600 C19 C -0.194553190 0.518481940 0.288917820 C20 C -0.159181380 0.564219480 0.316787260 C21 C -0.188788200 0.358197110 0.305790960 C22 C -0.233924220 0.325333450 0.339134440 C23 C -0.216539210 0.282812770 0.389929170 H1 H -0.039428000 0.382504320 0.292813080 H2 H -0.012545910 0.353428620 0.160370230 H3 H -0.024683180 0.492275800 0.336309630 H4 H -0.064053430 0.299129270 0.386520080 H5 H -0.009411960 0.325384690 0.006480030 H6 H -0.034980470 0.617763120 0.377013770 H7 H -0.117879550 0.211004710 0.482689840 H8 H -0.244702550 0.414168780 0.235544300 H9 H -0.229161650 0.386842310 0.099937120 H10 H -0.241300200 0.525689640 0.275876120 H11 H -0.280669840 0.332543390 0.326087030 H12 H -0.185376990 0.352527980 -0.042611750 H13 H -0.210945920 0.644906480 0.327923640 H14 H -0.293844800 0.238148950 0.433599190 O1 O -0.083392240 0.320347050 -0.106533960 O2 O -0.116976780 0.704364570 0.380145710 O3 O -0.225858150 0.170110400 0.518936180 N1 N -0.052897640 0.335479190 0.013396210 N2 N -0.076811900 0.608968340 0.359978450 N3 N -0.154355120 0.228507580 0.458842280 N4 N -0.147667600 0.350097760 -0.013043140 N5 N -0.171581790 0.623587090 0.333538680 N6 N -0.249125140 0.243126170 0.432402550 #END data_T2_00256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.3241 _cell_length_b 9.7814 _cell_length_c 18.8008 _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 0.359222750 0.408269290 0.787494690 C2 C 0.380846560 0.307167010 0.841024000 C3 C 0.379559850 0.319988920 0.914725930 C4 C 0.401398460 0.216527040 0.954356150 C5 C 0.431617520 0.076356910 1.042378010 C6 C 0.401335950 0.450010460 0.738481300 C7 C 0.417287610 0.582973630 0.725945700 C8 C 0.456364130 0.599676130 0.679313540 C9 C 0.518389410 0.681271100 0.608131470 C10 C 0.323608420 0.326145450 0.741502970 C11 C 0.274199580 0.354924860 0.731531880 C12 C 0.247899290 0.267413000 0.687470670 C13 C 0.189265370 0.156666050 0.621036880 C14 C 0.400356230 0.201383680 0.726846990 C15 C 0.403227280 0.194600390 0.808025400 C16 C 0.425085260 0.091013310 0.847602550 C17 C 0.423831190 0.103698670 0.921280870 C18 C 0.423716900 0.337443200 0.705482530 C19 C 0.462813520 0.353995500 0.658821760 C20 C 0.478797050 0.486847710 0.646238200 C21 C 0.345989300 0.213577950 0.708504200 C22 C 0.319725320 0.125948210 0.664408250 C23 C 0.270331950 0.154584860 0.654395420 H1 H 0.341839450 0.495703560 0.813128220 H2 H 0.362270380 0.406921780 0.940207420 H3 H 0.400000750 0.669906050 0.751431340 H4 H 0.256915860 0.441857160 0.757022260 H5 H 0.394705140 0.259285510 1.066243880 H6 H 0.474141570 0.813086790 0.668684540 H7 H 0.172830740 0.332796210 0.680515800 H8 H 0.417741090 0.113947250 0.701217700 H9 H 0.442365470 0.004073390 0.822114310 H10 H 0.480096290 0.267055190 0.633337550 H11 H 0.337011350 0.039008050 0.638928450 H12 H 0.459769340 -0.067962890 0.970312170 H13 H 0.539205330 0.485839060 0.572751310 H14 H 0.237895230 0.005549300 0.584582780 O1 O 0.442111330 0.030103840 1.100119190 O2 O 0.546441890 0.757485900 0.577944750 O3 O 0.150689920 0.126647460 0.593492460 N1 N 0.406645890 0.197296170 1.027236550 N2 N 0.480954290 0.715312580 0.655372980 N3 N 0.199117610 0.266083100 0.666422060 N4 N 0.441687610 0.021049180 0.975570250 N5 N 0.515996250 0.539065560 0.603707010 N6 N 0.234159470 0.089835700 0.614756020 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.7423 _cell_length_b 15.5157 _cell_length_c 10.5133 _cell_angle_alpha 90.0 _cell_angle_beta 74.5243 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164692340 0.830252430 0.937466520 C2 C 0.167803280 0.778123130 1.057513910 C3 C 0.183974980 0.697262090 1.054407100 C4 C 0.184051310 0.660388390 1.174952610 C5 C 0.191213090 0.573116280 1.343452410 C6 C 0.123741590 0.849004460 0.958501120 C7 C 0.102852550 0.827747590 0.872126440 C8 C 0.065861700 0.850500740 0.909381570 C9 C 0.004618640 0.873280870 0.924157510 C10 C 0.182953690 0.917180510 0.946811600 C11 C 0.211862300 0.953231930 0.850631840 C12 C 0.224683060 1.033302340 0.878083860 C13 C 0.255373100 1.161864100 0.874771150 C14 C 0.136056460 0.908549750 1.157443970 C15 C 0.152222480 0.820724930 1.177203730 C16 C 0.152281560 0.783919660 1.297872320 C17 C 0.168434310 0.703089220 1.294920720 C18 C 0.108160640 0.891606440 1.078191770 C19 C 0.071158820 0.914405930 1.115594370 C20 C 0.050244560 0.893201540 1.029349980 C21 C 0.167372790 0.959782560 1.066502340 C22 C 0.180168670 1.039889760 1.094098350 C23 C 0.209066100 1.076003140 0.998051660 H1 H 0.176794630 0.797159250 0.844500510 H2 H 0.196010650 0.664367720 0.961965130 H3 H 0.114887420 0.794847220 0.779689130 H4 H 0.223896120 0.920324550 0.758199760 H5 H 0.210410700 0.536228220 1.144462160 H6 H 0.039584050 0.811037610 0.760590300 H7 H 0.269152690 1.075219330 0.715394220 H8 H 0.123954190 0.941637820 1.250414510 H9 H 0.140250970 0.816828350 1.390305780 H10 H 0.059127430 0.947308750 1.208032350 H11 H 0.168136070 1.072785810 1.186541460 H12 H 0.165114960 0.660077890 1.492418870 H13 H -0.005711760 0.934889080 1.108545620 H14 H 0.223856390 1.199069960 1.063350010 O1 O 0.199480240 0.513131460 1.403378460 O2 O -0.024888120 0.874084790 0.899181040 O3 O 0.276637450 1.221062920 0.839826760 N1 N 0.197547100 0.582335680 1.207226900 N2 N 0.037756940 0.839377460 0.848167500 N3 N 0.252483330 1.086499980 0.805874750 N4 N 0.173152090 0.649037880 1.394626670 N5 N 0.013361840 0.906079170 1.035567750 N6 N 0.228088290 1.153201890 0.993275120 #END data_T2_00258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7844 _cell_length_b 10.2998 _cell_length_c 23.9632 _cell_angle_alpha 90.0 _cell_angle_beta 123.4256 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127624100 0.751627640 0.815172850 C2 C 0.203022900 0.803327400 0.853611720 C3 C 0.230075310 0.900468650 0.901971530 C4 C 0.300338380 0.933836410 0.931301250 C5 C 0.411150860 1.023288270 0.993733930 C6 C 0.098984670 0.768734780 0.740974930 C7 C 0.038538820 0.836798940 0.694600580 C8 C 0.021282040 0.841068250 0.629175290 C9 C -0.029429030 0.876802190 0.516737740 C10 C 0.133426930 0.605180420 0.827775300 C11 C 0.101965820 0.535730580 0.854411740 C12 C 0.113705650 0.402456680 0.862020250 C13 C 0.116514080 0.184343740 0.884376710 C14 C 0.204486180 0.638114610 0.781303510 C15 C 0.244843550 0.741564650 0.835183320 C16 C 0.315144210 0.774835210 0.864485820 C17 C 0.342256290 0.871930050 0.912830060 C18 C 0.140805600 0.706971810 0.722546370 C19 C 0.123608740 0.711164310 0.657114570 C20 C 0.063199990 0.779162060 0.610703910 C21 C 0.175247950 0.543417290 0.809346820 C22 C 0.187035170 0.410096800 0.816925800 C23 C 0.155623460 0.340550370 0.843549090 H1 H 0.095141840 0.799604650 0.829487990 H2 H 0.197775380 0.948155890 0.916205800 H3 H 0.006241730 0.884494930 0.708835680 H4 H 0.069671790 0.583436920 0.868647580 H5 H 0.329651040 1.085312010 1.004002430 H6 H -0.073704780 0.951192130 0.567310030 H7 H 0.059920660 0.317263460 0.903895620 H8 H 0.236971750 0.590144140 0.766990410 H9 H 0.347441600 0.727123050 0.850255630 H10 H 0.155908860 0.663460750 0.642885170 H11 H 0.219338120 0.362403430 0.802696770 H12 H 0.451230190 0.905758590 0.950428430 H13 H 0.047873250 0.771636470 0.513735210 H14 H 0.181498650 0.137709490 0.850320190 O1 O 0.460771020 1.089779590 1.033311630 O2 O -0.069014580 0.913608460 0.459743580 O3 O 0.106501040 0.080991250 0.901833710 N1 N 0.343201340 1.024446880 0.980079800 N2 N -0.034086480 0.899008880 0.571605800 N3 N 0.090886100 0.306038680 0.886421860 N4 N 0.408680460 0.927744100 0.951226320 N5 N 0.031392870 0.802306830 0.542752320 N6 N 0.156365560 0.209336230 0.857568500 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.5304 _cell_length_b 16.8704 _cell_length_c 23.5613 _cell_angle_alpha 90.0 _cell_angle_beta 17.4918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290275950 0.737343330 0.226739520 C2 C 0.280938970 0.669952850 0.198109530 C3 C 0.180511320 0.645496140 0.327435520 C4 C 0.190075290 0.582767360 0.274480890 C5 C 0.159696330 0.483689400 0.256349820 C6 C 0.342818200 0.700918810 0.198342220 C7 C 0.294426630 0.702495710 0.327876620 C8 C 0.356046120 0.665814220 0.275117400 C9 C 0.421741380 0.614818690 0.257338230 C10 C 0.380921170 0.794620600 0.061950220 C11 C 0.364553940 0.874977520 0.076800790 C12 C 0.458200820 0.917092850 -0.090667030 C13 C 0.583003650 1.011522450 -0.320151450 C14 C 0.486001200 0.669277330 -0.097610000 C15 C 0.387433400 0.632918210 0.021630500 C16 C 0.397135010 0.570162570 -0.031546190 C17 C 0.296817280 0.545646610 0.097591550 C18 C 0.449313240 0.663883800 0.021862200 C19 C 0.511052500 0.627161250 -0.031108790 C20 C 0.462788260 0.628693220 0.098227940 C21 C 0.487416320 0.757585640 -0.114530030 C22 C 0.581178590 0.799643430 -0.282182490 C23 C 0.564942630 0.879972240 -0.267556050 H1 H 0.207555260 0.766107660 0.363820470 H2 H 0.098269700 0.674105980 0.463722330 H3 H 0.212180740 0.731100080 0.464169490 H4 H 0.282303020 0.903575480 0.213101010 H5 H 0.024202470 0.556081120 0.496668140 H6 H 0.264111000 0.676137590 0.497565170 H7 H 0.411734090 1.039308160 -0.031117410 H8 H 0.568718090 0.640508780 -0.234686720 H9 H 0.479386190 0.541567770 -0.167851730 H10 H 0.593299480 0.598561090 -0.167408360 H11 H 0.663420860 0.771036860 -0.418474920 H12 H 0.333797750 0.448415570 -0.016383030 H13 H 0.573707700 0.568473400 -0.015487620 H14 H 0.721330330 0.931642930 -0.544168950 O1 O 0.113446980 0.439225040 0.295178960 O2 O 0.428557760 0.596919680 0.296347580 O3 O 0.622445000 1.073915970 -0.398038840 N1 N 0.109148490 0.544240180 0.366945880 N2 N 0.333547690 0.656529260 0.367795690 N3 N 0.471641940 0.996237200 -0.126723250 N4 N 0.275888080 0.486254640 0.090630470 N5 N 0.500287020 0.598543220 0.091480700 N6 N 0.638381500 0.938251290 -0.403038730 #END data_T2_00260 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 25.6009 _cell_length_b 25.6009 _cell_length_c 14.6985 _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 0.174617240 0.208719560 0.542678870 C2 C 0.225039150 0.240729800 0.545761980 C3 C 0.231449150 0.288846870 0.588392910 C4 C 0.280633930 0.311777850 0.583477520 C5 C 0.352733740 0.365103840 0.595149280 C6 C 0.162745450 0.199576010 0.441933250 C7 C 0.116764750 0.213087260 0.397232710 C8 C 0.113546500 0.201398920 0.304970580 C9 C 0.088933220 0.190828150 0.155450500 C10 C 0.188105300 0.155189560 0.582503130 C11 C 0.163462770 0.131388730 0.656022270 C12 C 0.181590560 0.082382170 0.682013050 C13 C 0.196375570 0.002938740 0.750742280 C14 C 0.250712690 0.163887090 0.458086760 C15 C 0.266442710 0.216336320 0.499735350 C16 C 0.315669580 0.239227380 0.494768640 C17 C 0.322133760 0.287327660 0.537343940 C18 C 0.204149280 0.175182440 0.395906220 C19 C 0.200986140 0.163467340 0.303607500 C20 C 0.155046390 0.176948760 0.258836660 C21 C 0.229509190 0.130795940 0.536476190 C22 C 0.247683620 0.081769100 0.562397410 C23 C 0.223090300 0.057931990 0.635879580 H1 H 0.142458220 0.227668560 0.578429730 H2 H 0.199472280 0.307681540 0.623945590 H3 H 0.084789360 0.231925640 0.432783450 H4 H 0.131488950 0.150231440 0.691570520 H5 H 0.280714920 0.385452450 0.654046140 H6 H 0.039202850 0.225897710 0.251503300 H7 H 0.137574720 0.053894710 0.796499760 H8 H 0.282873550 0.144941200 0.422335900 H9 H 0.347645590 0.220383720 0.459228030 H10 H 0.232963580 0.144627310 0.268064980 H11 H 0.279662520 0.062933240 0.526851970 H12 H 0.401081460 0.314537010 0.520239780 H13 H 0.159568790 0.154981200 0.117696770 H14 H 0.257940600 -0.017021260 0.662692030 O1 O 0.381090920 0.401303220 0.614333210 O2 O 0.063878510 0.191732870 0.085622580 O3 O 0.193087770 -0.034177470 0.801444890 N1 N 0.300199070 0.358509990 0.617575340 N2 N 0.074295030 0.209271560 0.241039300 N3 N 0.166299330 0.048376300 0.750800310 N4 N 0.365025140 0.320316800 0.545510990 N5 N 0.139121230 0.171078650 0.168974690 N6 N 0.231125620 0.010183270 0.678735880 #END data_T2_00261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2108 _cell_length_b 12.2186 _cell_length_c 26.8493 _cell_angle_alpha 90.0 _cell_angle_beta 97.0942 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087877460 0.118714200 0.642706610 C2 C 0.102028590 0.233234310 0.620469240 C3 C -0.047443180 0.301226490 0.603565790 C4 C -0.005187500 0.402890340 0.584536220 C5 C -0.010913570 0.575818770 0.550331990 C6 C 0.191802980 0.042163450 0.610583530 C7 C 0.117829070 -0.050540190 0.585358690 C8 C 0.235608100 -0.109611420 0.558011540 C9 C 0.369263840 -0.233327330 0.508464460 C10 C 0.203100110 0.121693790 0.694498130 C11 C 0.138605260 0.095906690 0.739833710 C12 C 0.265858960 0.103777370 0.783063720 C13 C 0.416998620 0.103615230 0.863773240 C14 C 0.429031040 0.178591300 0.638939750 C15 C 0.287650720 0.265813350 0.618419750 C16 C 0.330136790 0.367496830 0.599396780 C17 C 0.180866140 0.435545180 0.582481990 C18 C 0.377426250 0.074742690 0.608533940 C19 C 0.495412890 0.015731050 0.581189610 C20 C 0.421662110 -0.076956620 0.555957150 C21 C 0.388723490 0.154273160 0.692448620 C22 C 0.516186990 0.162177390 0.735664560 C23 C 0.451912240 0.136432110 0.781009520 H1 H -0.056305280 0.093411420 0.644297460 H2 H -0.190796610 0.276063850 0.605154090 H3 H -0.025528610 -0.075698390 0.586943670 H4 H -0.004757430 0.070753290 0.741414700 H5 H -0.257967590 0.492367790 0.560958500 H6 H 0.090091300 -0.248413530 0.522633050 H7 H 0.133777520 0.060082820 0.847913910 H8 H 0.573209630 0.203899680 0.637346700 H9 H 0.473498050 0.392657070 0.597819320 H10 H 0.638769990 0.040895590 0.579608870 H11 H 0.659539630 0.187346210 0.734079800 H12 H 0.281663890 0.587080320 0.555000240 H13 H 0.629724500 -0.153702960 0.516675500 H14 H 0.673410490 0.154793100 0.841955530 O1 O -0.065447980 0.662299140 0.532010620 O2 O 0.391711270 -0.310675150 0.481677780 O3 O 0.449082410 0.094527860 0.908911770 N1 N -0.117528970 0.488949420 0.564942190 N2 N 0.208032630 -0.203958200 0.529087130 N3 N 0.248911090 0.084570170 0.833346690 N4 N 0.173101790 0.539958880 0.561733330 N5 N 0.498663190 -0.152948420 0.525877970 N6 N 0.539541950 0.135580110 0.830137680 #END data_T2_00262 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 32.7914 _cell_length_b 14.7432 _cell_length_c 9.8195 _cell_angle_alpha 90.0 _cell_angle_beta 36.5231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647191860 0.843148780 0.755825860 C2 C 0.641493060 0.744336110 0.817253730 C3 C 0.591503510 0.709028240 1.037476210 C4 C 0.595199580 0.616920600 1.057440880 C5 C 0.578588680 0.471723200 1.181730200 C6 C 0.718912190 0.874757060 0.604560470 C7 C 0.734037740 0.949134950 0.645910870 C8 C 0.802863000 0.966740850 0.486949080 C9 C 0.906445730 1.024027850 0.281017860 C10 C 0.646489210 0.841262460 0.601962070 C11 C 0.600701380 0.887446210 0.641176290 C12 C 0.608594600 0.876844970 0.480091090 C13 C 0.599719530 0.882068540 0.270247530 C14 C 0.742715360 0.742115710 0.399464420 C15 C 0.693467520 0.689364030 0.623356830 C16 C 0.697226410 0.597207530 0.643064480 C17 C 0.647294830 0.561820670 0.863093290 C18 C 0.770887020 0.819784610 0.410662430 C19 C 0.839761690 0.837312920 0.251495280 C20 C 0.854958470 0.911640860 0.292601110 C21 C 0.698464000 0.786289920 0.408063940 C22 C 0.706424850 0.775624920 0.246762800 C23 C 0.660689730 0.821745200 0.285743840 H1 H 0.606820570 0.885845760 0.906438380 H2 H 0.551361040 0.751486150 1.187216340 H3 H 0.693895260 0.991588920 0.795660020 H4 H 0.560559040 0.929895810 0.790935800 H5 H 0.512872010 0.578745880 1.412528580 H6 H 0.813025990 1.084387550 0.587912240 H7 H 0.532210810 0.954404900 0.578086300 H8 H 0.783085650 0.699414270 0.248860940 H9 H 0.737364330 0.554754120 0.493309130 H10 H 0.879899640 0.794855650 0.101748710 H11 H 0.746563240 0.733163580 0.097025710 H12 H 0.663969540 0.418933480 0.848841370 H13 H 0.964124020 0.924576650 0.024221620 H14 H 0.683309400 0.794593960 0.014396100 O1 O 0.555031180 0.406754330 1.304029280 O2 O 0.949263770 1.070887380 0.220935910 O3 O 0.580426800 0.900154250 0.208047560 N1 N 0.554613510 0.560860300 1.246736350 N2 N 0.835373080 1.033822670 0.475418700 N3 N 0.572717430 0.912262060 0.466191250 N4 N 0.635990470 0.474789840 0.943149720 N5 N 0.916750120 0.947751880 0.171832630 N6 N 0.654094410 0.826191150 0.162604860 #END data_T2_00263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.1019 _cell_length_b 7.0198 _cell_length_c 24.1325 _cell_angle_alpha 90.0 _cell_angle_beta 95.7384 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352488690 1.206526860 0.112832390 C2 C 0.382064510 1.263276160 0.065570130 C3 C 0.395184370 1.143555400 0.023713410 C4 C 0.422260480 1.222794940 -0.015652130 C5 C 0.466149410 1.282162990 -0.089389720 C6 C 0.382858970 1.257124650 0.166995590 C7 C 0.396653570 1.132222510 0.210441810 C8 C 0.424399440 1.206288700 0.256399260 C9 C 0.469517180 1.256112260 0.340127380 C10 C 0.309506130 1.341277200 0.108969390 C11 C 0.261623220 1.287135760 0.103601620 C12 C 0.227677210 1.431977480 0.100728360 C13 C 0.158937300 1.612424290 0.094331690 C14 C 0.377304090 1.560540280 0.117278620 C15 C 0.395566530 1.455895300 0.067989410 C16 C 0.422649320 1.535368290 0.028634400 C17 C 0.435793860 1.415861900 -0.013227280 C18 C 0.396361140 1.449744930 0.169414900 C19 C 0.424118860 1.524039490 0.215362770 C20 C 0.437932980 1.399355930 0.258824210 C21 C 0.323008270 1.533897700 0.111388630 C22 C 0.289088430 1.678950470 0.108522650 C23 C 0.241210530 1.625044050 0.103153210 H1 H 0.342002200 1.056910120 0.110952020 H2 H 0.384751580 0.994799600 0.021844720 H3 H 0.386224020 0.983463230 0.208571490 H4 H 0.251197510 1.138372160 0.101729560 H5 H 0.437966520 1.010743200 -0.075631200 H6 H 0.441045440 0.986898140 0.317595050 H7 H 0.156714650 1.313097260 0.092556750 H8 H 0.387792810 1.710154660 0.119156520 H9 H 0.433072090 1.684135230 0.030502190 H10 H 0.434544800 1.672802990 0.217228950 H11 H 0.299518240 1.827709890 0.110387420 H12 H 0.477219000 1.570716190 -0.068598170 H13 H 0.480297220 1.546872150 0.324628960 H14 H 0.195967160 1.873070580 0.099591000 O1 O 0.486649440 1.261639310 -0.130779660 O2 O 0.490688440 1.230326020 0.385699670 O3 O 0.117240120 1.658765300 0.090119880 N1 N 0.441028080 1.145938810 -0.061915230 N2 N 0.443913920 1.123628420 0.305899680 N3 N 0.177956650 1.428747290 0.095420820 N4 N 0.462168290 1.447524940 -0.058127410 N5 N 0.465054430 1.425214360 0.309687410 N6 N 0.199097050 1.730333660 0.099208460 #END data_T2_00264 loop_ _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 11.658 _cell_length_b 24.3418 _cell_length_c 16.6569 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271271100 0.378880070 0.129750010 C2 C 0.149947680 0.377256520 0.094853640 C3 C 0.121856820 0.370009430 0.014338770 C4 C 0.005901150 0.369734690 -0.005386660 C5 C -0.169751400 0.366194910 -0.068339150 C6 C 0.281502420 0.433672380 0.174146150 C7 C 0.364048390 0.473879440 0.160313480 C8 C 0.358759100 0.521065110 0.207291690 C9 C 0.387352820 0.605108190 0.267447320 C10 C 0.275481830 0.334182510 0.194234790 C11 C 0.352934250 0.290722120 0.197275070 C12 C 0.342543920 0.254218030 0.261125320 C13 C 0.361718410 0.183802490 0.352417210 C14 C 0.114972490 0.391278310 0.237933740 C15 C 0.064905620 0.384002370 0.153716640 C16 C -0.051130310 0.383731430 0.134073800 C17 C -0.079338680 0.376496210 0.053613150 C18 C 0.196459750 0.440418380 0.233009470 C19 C 0.191059270 0.487601560 0.280049650 C20 C 0.273519080 0.527826820 0.266291600 C21 C 0.190439050 0.340928410 0.253098140 C22 C 0.179946170 0.304444300 0.317010590 C23 C 0.257304330 0.260979500 0.320125050 H1 H 0.337324300 0.373640610 0.084026620 H2 H 0.187540030 0.364794710 -0.031117290 H3 H 0.429726360 0.468666800 0.114853220 H4 H 0.418606360 0.285512100 0.151809950 H5 H -0.015473410 0.357983980 -0.132591370 H6 H 0.494564000 0.576706970 0.174827570 H7 H 0.471074600 0.190999500 0.252603330 H8 H 0.048913930 0.396518470 0.283653160 H9 H -0.116805150 0.388936390 0.179538160 H10 H 0.125379330 0.492808590 0.325509890 H11 H 0.114260620 0.309654120 0.362466280 H12 H -0.262703930 0.377595230 0.038532100 H13 H 0.247335220 0.596318080 0.345952480 H14 H 0.223845490 0.210611450 0.423727890 O1 O -0.243216490 0.362373030 -0.119394330 O2 O 0.426692000 0.649648120 0.284386750 O3 O 0.395830160 0.143044360 0.386533250 N1 N -0.051043300 0.363620790 -0.078189110 N2 N 0.426028450 0.568214760 0.209358400 N3 N 0.404079750 0.207441360 0.282121920 N4 N -0.184194710 0.374182800 0.013973390 N5 N 0.292876580 0.578777000 0.301520600 N6 N 0.270927750 0.218003430 0.374284250 #END data_T2_00265 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 22.9494 _cell_length_b 22.9494 _cell_length_c 22.9494 _cell_angle_alpha 118.804 _cell_angle_beta 118.804 _cell_angle_gamma 118.804 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555671160 0.552810820 0.887629270 C2 C 0.585591380 0.548304500 0.840314990 C3 C 0.730703140 0.695002590 0.943749120 C4 C 0.733335620 0.662918620 0.877038790 C5 C 0.800386570 0.681756930 0.828185040 C6 C 0.369797380 0.413094610 0.728005860 C7 C 0.333413760 0.446076980 0.736975110 C8 C 0.154509300 0.300246900 0.575782000 C9 C -0.113463260 0.109166920 0.352570820 C10 C 0.538263630 0.479494170 0.887564130 C11 C 0.643581540 0.568338080 1.030720400 C12 C 0.606424070 0.478391260 1.003752750 C13 C 0.600064750 0.390452660 1.028269520 C14 C 0.302148090 0.234695350 0.584908710 C15 C 0.447649100 0.375217460 0.675604440 C16 C 0.450110410 0.342920640 0.608705970 C17 C 0.595072760 0.489429230 0.711945390 C18 C 0.231854140 0.240006430 0.563294140 C19 C 0.052818260 0.093991460 0.401928500 C20 C 0.016245870 0.126757050 0.410687980 C21 C 0.400320480 0.306405960 0.722852440 C22 C 0.362987340 0.216254400 0.695675470 C23 C 0.468161500 0.304902210 0.838659740 H1 H 0.662818760 0.687256780 1.015566920 H2 H 0.837240830 0.828678790 1.070963390 H3 H 0.439952950 0.579755880 0.864186980 H4 H 0.750122110 0.702019980 1.157929230 H5 H 0.969507910 0.909016330 1.059839040 H6 H 0.132874040 0.384805230 0.624416260 H7 H 0.786131750 0.642339200 1.243025020 H8 H 0.195004350 0.100253030 0.456970830 H9 H 0.343580820 0.209244120 0.481505780 H10 H -0.053709910 -0.039682450 0.274725900 H11 H 0.256459700 0.082582840 0.568469240 H12 H 0.568489090 0.405826220 0.581000540 H13 H -0.268146460 -0.118386450 0.145577490 H14 H 0.385110020 0.139147080 0.764184810 O1 O 0.875591100 0.740063290 0.846791490 O2 O -0.223274940 0.051542140 0.274895820 O3 O 0.634749930 0.389805800 1.087403640 N1 N 0.855016920 0.775886580 0.943934140 N2 N 0.072444730 0.285552050 0.536641640 N3 N 0.683452000 0.526421130 1.115256870 N4 N 0.639039220 0.504882200 0.686045020 N5 N -0.143533020 0.014547720 0.278752130 N6 N 0.467474300 0.255416650 0.857367380 #END data_T2_00266 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 64.6768 _cell_length_b 64.6768 _cell_length_c 7.001 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252913770 0.144985400 0.682306370 C2 C 0.251572920 0.166818130 0.599208710 C3 C 0.253242510 0.185177480 0.701750380 C4 C 0.251594370 0.203541820 0.599417060 C5 C 0.249996650 0.237434530 0.500003790 C6 C 0.232868550 0.134069570 0.625043420 C7 C 0.218804580 0.124887760 0.749316890 C8 C 0.201421100 0.115703070 0.668714380 C9 C 0.170786050 0.098751610 0.609407070 C10 C 0.270268160 0.134067880 0.573384800 C11 C 0.287655350 0.124892310 0.654214880 C12 C 0.301731310 0.115715640 0.530159410 C13 C 0.329157960 0.098780080 0.390654320 C14 C 0.247014100 0.144985650 0.317781750 C15 C 0.248362920 0.166818220 0.400870480 C16 C 0.246712930 0.185177720 0.298304000 C17 C 0.248376910 0.203541910 0.400617710 C18 C 0.229658500 0.134069680 0.426703950 C19 C 0.212274940 0.124888040 0.345866270 C20 C 0.198203580 0.115703180 0.469914680 C21 C 0.267058150 0.134068010 0.375045150 C22 C 0.281125700 0.124892590 0.250766580 C23 C 0.298513870 0.115715740 0.331360480 H1 H 0.255406920 0.144986010 0.836364470 H2 H 0.255723520 0.185176200 0.854926070 H3 H 0.221284700 0.124887830 0.902493810 H4 H 0.290134380 0.124893940 0.807393450 H5 H 0.254660250 0.229622410 0.788306340 H6 H 0.182143910 0.102656030 0.888463880 H7 H 0.327133780 0.102687390 0.688194790 H8 H 0.244520570 0.144986420 0.163724160 H9 H 0.244235770 0.185176720 0.145123000 H10 H 0.209796880 0.124888380 0.192686480 H11 H 0.278646480 0.124894370 0.097588250 H12 H 0.245328300 0.229622770 0.211706970 H13 H 0.172812040 0.102655880 0.311864090 H14 H 0.317801590 0.102687350 0.111595310 O1 O 0.250002790 0.256151190 0.499996050 O2 O 0.154758690 0.089387080 0.631544240 O3 O 0.345194030 0.089430880 0.368503540 N1 N 0.252507220 0.224152610 0.655276580 N2 N 0.184674910 0.105392630 0.748964400 N3 N 0.320292340 0.105416330 0.561641380 N4 N 0.247481300 0.224152760 0.344736020 N5 N 0.179648920 0.105392890 0.438423810 N6 N 0.315266400 0.105416580 0.251100420 #END data_T2_00267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.052 _cell_length_b 10.3405 _cell_length_c 13.5645 _cell_angle_alpha 90.0 _cell_angle_beta 105.2199 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300073680 0.745891080 0.265121240 C2 C 0.375666360 0.728119110 0.347304040 C3 C 0.439444590 0.659903160 0.336187590 C4 C 0.502996440 0.655004240 0.420394380 C5 C 0.620386510 0.618292470 0.534199190 C6 C 0.236984950 0.694745220 0.311151420 C7 C 0.184129050 0.598444220 0.269636070 C8 C 0.131017310 0.565467840 0.323432630 C9 C 0.033098980 0.476953830 0.381104850 C10 C 0.287277980 0.891887950 0.252868610 C11 C 0.276742510 0.961359030 0.162356190 C12 C 0.265968400 1.094194080 0.167145510 C13 C 0.246192570 1.311700760 0.134372200 C14 C 0.299645580 0.858581540 0.434700990 C15 C 0.375433320 0.789434250 0.439572450 C16 C 0.438970730 0.784626190 0.523873950 C17 C 0.502762900 0.716461980 0.512877310 C18 C 0.236751900 0.756060580 0.403420490 C19 C 0.183655340 0.723168480 0.457324500 C20 C 0.130783710 0.626925340 0.415915860 C21 C 0.287045000 0.953203500 0.345137710 C22 C 0.276268670 1.086082390 0.350043590 C23 C 0.265734820 1.155651740 0.259628190 H1 H 0.300256820 0.698262630 0.193454040 H2 H 0.439622930 0.612561420 0.264922500 H3 H 0.184310940 0.551095080 0.198375100 H4 H 0.276928290 0.914000970 0.091099970 H5 H 0.593641130 0.544711650 0.384507020 H6 H 0.055973120 0.415325440 0.244343250 H7 H 0.251079250 1.179527870 0.018469660 H8 H 0.299466730 0.906205250 0.506371530 H9 H 0.438789620 0.831992710 0.595128490 H10 H 0.183477690 0.770527740 0.528583060 H11 H 0.276094510 1.133432660 0.421306940 H12 H 0.592963860 0.722963920 0.652745450 H13 H 0.055294320 0.593579290 0.512580690 H14 H 0.250400290 1.357779860 0.286707860 O1 O 0.685277720 0.581049870 0.571509890 O2 O -0.020919280 0.411121040 0.387407790 O3 O 0.235349690 1.414848920 0.090741600 N1 N 0.574522990 0.596730320 0.435486700 N2 N 0.071602850 0.475691140 0.304387150 N3 N 0.254077330 1.190505090 0.093103130 N4 N 0.574158150 0.692732300 0.579952420 N5 N 0.071238260 0.571692470 0.448853280 N6 N 0.253712810 1.286506890 0.237569270 #END data_T2_00268 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 24.6462 _cell_length_b 24.6462 _cell_length_c 16.474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119076460 -0.084023050 0.198981440 C2 C 0.102656010 -0.087385150 0.109577960 C3 C 0.086612290 -0.134087920 0.068598730 C4 C 0.073206310 -0.128661040 -0.013028730 C5 C 0.047322360 -0.141408610 -0.145943650 C6 C 0.176086770 -0.059502750 0.200322830 C7 C 0.221806110 -0.082758440 0.235655770 C8 C 0.270173800 -0.053875620 0.230364250 C9 C 0.358289730 -0.023332700 0.238338660 C10 C 0.081688500 -0.041744220 0.237613450 C11 C 0.048017560 -0.050074180 0.304280090 C12 C 0.016972770 -0.006264200 0.330324940 C13 C -0.041476430 0.051827350 0.396130100 C14 C 0.123768010 0.008738930 0.126690920 C15 C 0.105208670 -0.036913220 0.070244760 C16 C 0.091804750 -0.031421350 -0.011410430 C17 C 0.075764880 -0.078071770 -0.052453390 C18 C 0.178639540 -0.009030520 0.160989310 C19 C 0.226998560 0.019909170 0.155645620 C20 C 0.272732540 -0.003286300 0.190939410 C21 C 0.084241170 0.008728050 0.198279910 C22 C 0.053210130 0.052592840 0.224270400 C23 C 0.019531320 0.044324970 0.290900410 H1 H 0.117093620 -0.123227620 0.229530770 H2 H 0.084637000 -0.173065560 0.098982070 H3 H 0.219831950 -0.121738040 0.266033640 H4 H 0.046044940 -0.089056080 0.334651720 H5 H 0.049872330 -0.206004890 -0.062677440 H6 H 0.334562320 -0.097903540 0.289141290 H7 H -0.031428860 -0.029100180 0.433581910 H8 H 0.125750690 0.047941770 0.096136600 H9 H 0.093772180 0.007560680 -0.041782290 H10 H 0.228967140 0.058889280 0.125268420 H11 H 0.055180470 0.091570800 0.193887140 H12 H 0.057293310 -0.059275390 -0.177025270 H13 H 0.341983410 0.048826620 0.174795110 H14 H -0.024007000 0.117629770 0.319235090 O1 O 0.032321800 -0.162416690 -0.208457830 O2 O 0.406241590 -0.020429610 0.253641240 O3 O -0.074467540 0.069936360 0.443346610 N1 N 0.055963860 -0.166011940 -0.070787750 N2 N 0.322260640 -0.064899030 0.258288300 N3 N -0.020067580 -0.000537000 0.393410890 N4 N 0.059960550 -0.086987430 -0.132372190 N5 N 0.326257470 0.014125350 0.196703370 N6 N -0.016070910 0.078487500 0.331826000 #END data_T2_00269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5927 _cell_length_b 22.1944 _cell_length_c 11.3893 _cell_angle_alpha 90.0 _cell_angle_beta 123.0823 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059625290 0.079992850 0.742895930 C2 C -0.024520820 0.130524590 0.739703600 C3 C -0.156367920 0.130231220 0.663673470 C4 C -0.215656000 0.180775520 0.674813920 C5 C -0.356766370 0.251872410 0.657290270 C6 C 0.142627610 0.108615230 0.698042100 C7 C 0.151349810 0.089900380 0.586956890 C8 C 0.232672680 0.122015410 0.563048410 C9 C 0.351071440 0.159093890 0.480855680 C10 C 0.149088620 0.062678460 0.897042960 C11 C 0.163204740 0.005343910 0.953294290 C12 C 0.249913150 -0.001168930 1.096762280 C13 C 0.378245860 -0.035380560 1.323479030 C14 C 0.188769970 0.170428910 0.898025610 C15 C 0.045747140 0.179730880 0.824109950 C16 C -0.013433840 0.230323440 0.835367120 C17 C -0.145224740 0.230096200 0.759416560 C18 C 0.212895940 0.157821890 0.782448810 C19 C 0.294285160 0.189993700 0.758652290 C20 C 0.303104060 0.171336290 0.647650870 C21 C 0.219356960 0.111885130 0.981449890 C22 C 0.306139410 0.105436690 1.124988500 C23 C 0.320344330 0.048151620 1.181364800 H1 H 0.005041570 0.041773370 0.677331680 H2 H -0.210629810 0.092224780 0.598498000 H3 H 0.097080650 0.051896900 0.521774290 H4 H 0.108927280 -0.032656130 0.888103020 H5 H -0.418264450 0.169643910 0.548389270 H6 H 0.229772530 0.084700970 0.386872270 H7 H 0.254623290 -0.093333480 1.158286820 H8 H 0.243346440 0.208650750 0.963585420 H9 H 0.040840600 0.268322030 0.900567050 H10 H 0.348552510 0.227995200 0.823845190 H11 H 0.360399010 0.143441660 1.190172710 H12 H -0.213985210 0.312694140 0.793771230 H13 H 0.434054380 0.227750500 0.632255740 H14 H 0.458904700 0.049716590 1.403668450 O1 O -0.454139320 0.277516170 0.624253310 O2 O 0.397025840 0.165944730 0.412122440 O3 O 0.429652140 -0.067889220 1.425323500 N1 N -0.342677090 0.195151110 0.614666700 N2 N 0.263473880 0.115702190 0.463573370 N3 N 0.286747540 -0.050831550 1.185131940 N4 N -0.232657740 0.272193960 0.746822880 N5 N 0.373492720 0.192745320 0.595728940 N6 N 0.396766500 0.026211550 1.317287980 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7226 _cell_length_b 17.4385 _cell_length_c 21.8657 _cell_angle_alpha 90.0 _cell_angle_beta 148.7627 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138570640 0.647120530 0.182993210 C2 C 0.168044400 0.724878830 0.238142830 C3 C 0.098958510 0.771750040 0.207867650 C4 C 0.141414250 0.840628230 0.268695530 C5 C 0.171064180 0.958154550 0.341168490 C6 C 0.162579960 0.653537370 0.136814090 C7 C 0.088893040 0.640416940 0.021308940 C8 C 0.126752570 0.649282070 -0.003104970 C9 C 0.147922760 0.656042320 -0.087941480 C10 C 0.220815060 0.589691960 0.284884060 C11 C 0.196095980 0.522905060 0.293905100 C12 C 0.282933910 0.478095040 0.394050650 C13 C 0.394498520 0.385795670 0.539103220 C14 C 0.337040440 0.686243160 0.345092770 C15 C 0.276032060 0.746165350 0.326341370 C16 C 0.318619760 0.815049850 0.387275260 C17 C 0.249652980 0.861964250 0.357099180 C18 C 0.270568260 0.674824120 0.225013090 C19 C 0.308556570 0.683717320 0.200718480 C20 C 0.234991430 0.670618260 0.085298610 C21 C 0.328803490 0.610978690 0.373083260 C22 C 0.415758220 0.566205220 0.473313440 C23 C 0.391172430 0.499430950 0.482454150 H1 H 0.054691210 0.630588840 0.114485440 H2 H 0.015562570 0.755303200 0.139757680 H3 H 0.005494720 0.623975920 -0.046803390 H4 H 0.112694750 0.506470790 0.225789640 H5 H 0.019736200 0.902582750 0.206449610 H6 H -0.001446810 0.625990470 -0.186398680 H7 H 0.224290310 0.378595800 0.387666910 H8 H 0.420918310 0.702779860 0.413600210 H9 H 0.402023330 0.831482930 0.455398530 H10 H 0.391957820 0.700156120 0.268839380 H11 H 0.499156690 0.582650610 0.541431040 H12 H 0.333672680 0.964466130 0.462856230 H13 H 0.312490330 0.687872190 0.070008070 H14 H 0.538226940 0.440478350 0.644072470 O1 O 0.157551540 1.017165160 0.356781020 O2 O 0.129732840 0.653870480 -0.159195590 O3 O 0.426222580 0.328940820 0.594806400 N1 N 0.096117550 0.899611420 0.261050510 N2 N 0.076299140 0.640901720 -0.106418030 N3 N 0.287448070 0.409481310 0.430533940 N4 N 0.265195140 0.932939930 0.399144130 N5 N 0.245376610 0.674230750 0.031675390 N6 N 0.456525800 0.442810230 0.568627730 #END data_T2_00271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3778 _cell_length_b 12.4918 _cell_length_c 28.4017 _cell_angle_alpha 90.0 _cell_angle_beta 141.9124 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364205090 0.780661490 0.822115700 C2 C 0.490059430 0.764873270 0.813056910 C3 C 0.415317500 0.777760880 0.745896610 C4 C 0.555156680 0.759588990 0.749480570 C5 C 0.719550170 0.739588880 0.725202040 C6 C 0.380591220 0.675385040 0.854089550 C7 C 0.213778020 0.612997000 0.821434280 C8 C 0.261530820 0.519541420 0.859536550 C9 C 0.255975370 0.360617130 0.898966040 C10 C 0.483051460 0.863962070 0.885292260 C11 C 0.402416880 0.960156420 0.878864040 C12 C 0.536372110 1.025324790 0.943196530 C13 C 0.689915220 1.159157650 1.031035010 C14 C 0.745988410 0.725417620 0.948003770 C15 C 0.697788080 0.734815090 0.881552820 C16 C 0.837865330 0.716618510 0.885226310 C17 C 0.763368310 0.729460990 0.818135700 C18 C 0.588321160 0.645326510 0.922585850 C19 C 0.636330380 0.551854000 0.960765370 C20 C 0.469742730 0.489413030 0.928191770 C21 C 0.690781640 0.833903690 0.953788620 C22 C 0.824966720 0.899013530 1.018194350 C23 C 0.744583300 0.995196900 1.011851560 H1 H 0.202854020 0.804007930 0.768910650 H2 H 0.254889940 0.800984860 0.693000320 H3 H 0.053350460 0.636216300 0.768534890 H4 H 0.241988920 0.983369970 0.825961000 H5 H 0.403705480 0.784419260 0.639146410 H6 H -0.020698680 0.437475790 0.798231860 H7 H 0.376584210 1.168540770 0.919132290 H8 H 0.907340930 0.702069070 1.001206140 H9 H 0.998299360 0.693414220 0.938129750 H10 H 0.796764360 0.528645090 1.013665780 H11 H 0.985400260 0.875798530 1.071091310 H12 H 1.007604340 0.697035550 0.838274300 H13 H 0.583199900 0.350092620 0.997360760 H14 H 0.980482180 1.081155900 1.118260820 O1 O 0.752843320 0.736863240 0.692837950 O2 O 0.195416670 0.281182940 0.901791080 O3 O 0.717227530 1.241391810 1.060581740 N1 N 0.533308450 0.765064100 0.694547810 N2 N 0.136327470 0.440529930 0.843348420 N3 N 0.507918840 1.124338220 0.956443260 N4 N 0.858551760 0.718001800 0.801792680 N5 N 0.461570870 0.393467140 0.950593070 N6 N 0.833162710 1.077275700 1.063688090 #END data_T2_00272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.7441 _cell_length_b 10.3029 _cell_length_c 19.3469 _cell_angle_alpha 90.0 _cell_angle_beta 133.2206 _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 0.312211430 1.106651780 0.402618310 C2 C 0.361854590 1.204245470 0.472309630 C3 C 0.358912720 1.337784720 0.458808720 C4 C 0.409068230 1.410197960 0.531001820 C5 C 0.478460070 1.570537210 0.626821930 C6 C 0.339247060 1.006717740 0.382651340 C7 C 0.317295940 0.974135910 0.293741860 C8 C 0.348434810 0.880381850 0.290511840 C9 C 0.382724740 0.734048430 0.247136880 C10 C 0.300123290 1.034585320 0.457158840 C11 C 0.245281230 1.025481300 0.430919090 C12 C 0.243522320 0.955221640 0.490377300 C13 C 0.217097550 0.852255750 0.562702230 C14 C 0.406669340 0.997848680 0.555080670 C15 C 0.413249160 1.145045380 0.555264540 C16 C 0.463456230 1.217364180 0.627550120 C17 C 0.460582300 1.350860310 0.614149620 C18 C 0.390642030 0.947517330 0.465606730 C19 C 0.421840600 0.853714340 0.462485110 C20 C 0.399949060 0.821044060 0.373659690 C21 C 0.351518260 0.975384930 0.540114370 C22 C 0.349825330 0.905060280 0.599661270 C23 C 0.295036250 0.895884060 0.573524900 H1 H 0.272292110 1.152638720 0.338184380 H2 H 0.319216690 1.383500060 0.394743790 H3 H 0.277602600 1.019858250 0.229677360 H4 H 0.205590990 1.071211560 0.366854820 H5 H 0.393696520 1.612793830 0.493737730 H6 H 0.306046970 0.846976890 0.146134410 H7 H 0.154421810 0.955225630 0.435043940 H8 H 0.446590840 0.951869210 0.619516070 H9 H 0.503145300 1.171638900 0.691619040 H10 H 0.461532330 0.807995890 0.526554410 H11 H 0.389520160 0.859349080 0.663730660 H12 H 0.543108480 1.440690620 0.734900330 H13 H 0.455458280 0.674870960 0.387296570 H14 H 0.303833620 0.783119890 0.676205620 O1 O 0.502556630 1.675465910 0.656778650 O2 O 0.387430660 0.669604900 0.200224030 O3 O 0.188283490 0.811797700 0.579692970 N1 N 0.421123960 1.542423410 0.540626080 N2 N 0.339142810 0.826102380 0.215484060 N3 N 0.197311680 0.927322110 0.485708720 N4 N 0.501593050 1.449733190 0.670509620 N5 N 0.419612180 0.733412640 0.345367650 N6 N 0.277781040 0.834632300 0.615592540 #END data_T2_00273 loop_ _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 10.3348 _cell_length_b 24.9517 _cell_length_c 17.9771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679826650 0.393780640 0.899496980 C2 C 0.538628510 0.393948150 0.925017050 C3 C 0.495320950 0.403000650 0.997238300 C4 C 0.362365320 0.401480290 1.009153010 C5 C 0.156115600 0.403279390 1.057479110 C6 C 0.702643830 0.339231460 0.862944680 C7 C 0.797272810 0.302259120 0.882966220 C8 C 0.802290440 0.254707750 0.842663450 C9 C 0.850683660 0.171561830 0.794616460 C10 C 0.689161370 0.435309790 0.837134360 C11 C 0.772414990 0.479135950 0.835467920 C12 C 0.766046640 0.512404690 0.773476080 C13 C 0.793420060 0.578421110 0.685401950 C14 C 0.520362070 0.374975920 0.792175680 C15 C 0.451863860 0.383716510 0.866623320 C16 C 0.318829820 0.382188140 0.878457790 C17 C 0.275398910 0.391224900 0.950623530 C18 C 0.615878580 0.328999680 0.804550630 C19 C 0.620779620 0.281446410 0.764184560 C20 C 0.715323840 0.244452170 0.784133920 C21 C 0.602396000 0.425078090 0.778740250 C22 C 0.595922900 0.458323240 0.716686920 C23 C 0.679080460 0.502149340 0.714946710 H1 H 0.747217300 0.401727650 0.944855600 H2 H 0.562335190 0.410907280 1.042332180 H3 H 0.864280800 0.310163750 0.928063850 H4 H 0.839415990 0.487038080 0.880569900 H5 H 0.319750880 0.416555690 1.124474680 H6 H 0.955638130 0.204420290 0.883818300 H7 H 0.903187470 0.576902030 0.783844190 H8 H 0.452964950 0.367028230 0.746820480 H9 H 0.251825190 0.374290890 0.833356030 H10 H 0.553768870 0.273547200 0.719086460 H11 H 0.528905520 0.450421340 0.671592920 H12 H 0.067512500 0.386810770 0.954715380 H13 H 0.703401910 0.174675520 0.714057760 H14 H 0.650950900 0.547156430 0.614084030 O1 O 0.066230500 0.407104720 1.100327260 O2 O 0.901436050 0.128481880 0.784235120 O3 O 0.832533090 0.617714440 0.652931320 N1 N 0.287823970 0.408579730 1.072785350 N2 N 0.882611910 0.210147840 0.847685700 N3 N 0.833579030 0.558550460 0.754161270 N4 N 0.151975480 0.392560000 0.981357580 N5 N 0.746762890 0.194127920 0.756258190 N6 N 0.697729880 0.542530670 0.662733620 #END data_T2_00274 loop_ _symmetry_equiv_pos_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 17.9787 _cell_length_b 10.8154 _cell_length_c 12.5558 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217365350 0.082120050 0.282630430 C2 C 0.177750630 0.058126230 0.176810730 C3 C 0.144255070 0.147065120 0.112644980 C4 C 0.110986210 0.106365090 0.018953330 C5 C 0.049469360 0.087847310 -0.141069230 C6 C 0.178646500 0.000355790 0.365145040 C7 C 0.145893750 0.040707920 0.459375050 C8 C 0.113376530 -0.048592620 0.524116750 C9 C 0.053258070 -0.156801240 0.656488840 C10 C 0.296002790 0.030139370 0.270026620 C11 C 0.361926750 0.095547270 0.284233810 C12 C 0.428108910 0.031312560 0.268924380 C13 C 0.550148600 -0.030633400 0.253548630 C14 C 0.217794850 -0.148546150 0.230125520 C15 C 0.177984440 -0.067379530 0.148242890 C16 C 0.144730560 -0.108230240 0.054533960 C17 C 0.111220590 -0.019432410 -0.009681000 C18 C 0.178880200 -0.125150780 0.336577030 C19 C 0.146369170 -0.214590060 0.401263240 C20 C 0.113610700 -0.174390440 0.495482490 C21 C 0.296236570 -0.095367260 0.241458470 C22 C 0.362402060 -0.159749330 0.226122500 C23 C 0.428343330 -0.094484690 0.240290130 H1 H 0.217181900 0.179606510 0.304817850 H2 H 0.144082690 0.243994220 0.134708550 H3 H 0.145716080 0.137638110 0.481435010 H4 H 0.361742820 0.192478710 0.306289900 H5 H 0.063336140 0.260050110 -0.065960230 H6 H 0.066811680 0.036072370 0.664211150 H7 H 0.521706520 0.151586030 0.295295510 H8 H 0.217974600 -0.246031120 0.207933120 H9 H 0.144919150 -0.205159270 0.032470450 H10 H 0.146552570 -0.311518050 0.379196220 H11 H 0.362579170 -0.256676420 0.204052140 H12 H 0.064015730 -0.104814090 -0.149011600 H13 H 0.067492460 -0.328792560 0.581161560 H14 H 0.522386110 -0.213279140 0.212246370 O1 O 0.015433170 0.112355890 -0.221532710 O2 O 0.020006160 -0.181825980 0.737504890 O3 O 0.617478010 -0.030102120 0.252945660 N1 N 0.073445450 0.168709670 -0.061610630 N2 N 0.076686900 -0.040793940 0.621374090 N3 N 0.502186680 0.067245450 0.276330240 N4 N 0.073811630 -0.027796160 -0.106339740 N5 N 0.077052580 -0.237299770 0.576644730 N6 N 0.502552580 -0.129260530 0.231600710 #END data_T2_00275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.3954 _cell_length_b 18.9559 _cell_length_c 12.6306 _cell_angle_alpha 126.6841 _cell_angle_beta 122.2805 _cell_angle_gamma 58.3271 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309846530 0.879753370 0.355046430 C2 C 0.349744660 0.802804940 0.388209250 C3 C 0.423327830 0.804136250 0.519379250 C4 C 0.449322440 0.727002340 0.527854480 C5 C 0.518106850 0.618889660 0.597065700 C6 C 0.377145050 0.835492320 0.243594940 C7 C 0.473792810 0.864307180 0.253142460 C8 C 0.522840650 0.814668500 0.139961560 C9 C 0.634150890 0.757309210 -0.015347880 C10 C 0.144698280 0.905516100 0.284030190 C11 C 0.045890670 0.993201130 0.327610130 C12 C -0.100562870 1.002445090 0.248478350 C13 C -0.350068410 1.053757390 0.156014040 C14 C 0.225131240 0.740169680 0.136714950 C15 C 0.303650790 0.726857400 0.269414740 C16 C 0.329566980 0.649648730 0.277735600 C17 C 0.403121360 0.650878250 0.408783840 C18 C 0.331051120 0.759544210 0.124799680 C19 C 0.380031060 0.709817950 0.011496440 C20 C 0.476639900 0.738544120 0.020890630 C21 C 0.098604140 0.829567980 0.165234920 C22 C -0.047870320 0.838712710 0.085965340 C23 C -0.146763930 0.926321200 0.129407930 H1 H 0.345652610 0.938743340 0.447321610 H2 H 0.458911390 0.862797270 0.611122710 H3 H 0.509385580 0.922963710 0.344890170 H4 H 0.081494500 1.051852440 0.419362620 H5 H 0.563928020 0.745431550 0.740067670 H6 H 0.670154510 0.872160990 0.179395860 H7 H -0.230886360 1.143548910 0.336298080 H8 H 0.189331230 0.681176150 0.044444590 H9 H 0.293953370 0.590999640 0.185987610 H10 H 0.344426530 0.651164450 -0.080247430 H11 H -0.083463720 0.780053970 -0.005774320 H12 H 0.429926390 0.524640390 0.394714270 H13 H 0.536150880 0.651370910 -0.165959420 H14 H -0.364887760 0.922757980 -0.009057340 O1 O 0.568848360 0.580205430 0.668163730 O2 O 0.708355650 0.746663020 -0.068248450 O3 O -0.475099330 1.103109290 0.137843170 N1 N 0.518171910 0.705800600 0.639613510 N2 N 0.617551170 0.824333200 0.115177070 N3 N -0.225259830 1.078189820 0.261915490 N4 N 0.446002040 0.586888680 0.453615580 N5 N 0.545382110 0.705420860 -0.070820650 N6 N -0.297429360 0.959277490 0.075917660 #END data_T2_00276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6073 _cell_length_b 12.3373 _cell_length_c 22.7151 _cell_angle_alpha 90.0 _cell_angle_beta 138.1494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092623540 0.117960430 0.761969530 C2 C 0.229276220 0.030787190 0.802908270 C3 C 0.397656580 0.031381580 0.888412000 C4 C 0.502529370 -0.055857130 0.913248380 C5 C 0.723833320 -0.178510150 0.985572300 C6 C 0.033330250 0.156570210 0.678683290 C7 C 0.036930940 0.262955700 0.659710570 C8 C -0.023030890 0.281529610 0.580043600 C9 C -0.105951700 0.354156110 0.459503520 C10 C -0.062069330 0.059658360 0.730488910 C11 C -0.138638200 0.084527360 0.755104750 C12 C -0.278776910 0.021560030 0.719043600 C13 C -0.509664530 -0.056309490 0.678985860 C14 C -0.020443730 -0.038303330 0.654007070 C15 C 0.167755880 -0.054236020 0.744165690 C16 C 0.272516450 -0.141567080 0.768921930 C17 C 0.440866030 -0.141078070 0.854369270 C18 C -0.028190310 0.071546490 0.619940320 C19 C -0.088210200 0.090005110 0.540219380 C20 C -0.084694140 0.196308640 0.521164300 C21 C -0.123589960 -0.025365520 0.671745980 C22 C -0.263778670 -0.088422090 0.635614110 C23 C -0.340440210 -0.063660720 0.660164610 H1 H 0.140414570 0.184000500 0.807599200 H2 H 0.445155360 0.097043670 0.933778380 H3 H 0.084442150 0.328616870 0.705079840 H4 H -0.091112600 0.150187760 0.800477200 H5 H 0.755142190 -0.036473740 1.047503680 H6 H -0.004544610 0.451184960 0.565882510 H7 H -0.374105300 0.075389960 0.766834970 H8 H -0.068223530 -0.104345690 0.608381010 H9 H 0.224990880 -0.207233720 0.723553990 H10 H -0.135723610 0.024337590 0.494854240 H11 H -0.311278300 -0.154090110 0.590251700 H12 H 0.576293770 -0.283649300 0.876730290 H13 H -0.183396950 0.204010150 0.395107750 H14 H -0.552956230 -0.171784250 0.596059940 O1 O 0.863070720 -0.222712490 1.041769480 O2 O -0.134747100 0.417796450 0.409187280 O3 O -0.620123030 -0.075793200 0.673133970 N1 N 0.673183110 -0.080587200 0.991682860 N2 N -0.037394080 0.375559600 0.541186810 N3 N -0.383107560 0.024070240 0.729132390 N4 N 0.576859950 -0.213709130 0.899708950 N5 N -0.133716260 0.242437590 0.449213070 N6 N -0.479430030 -0.109052060 0.637158630 #END data_T2_00277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9959 _cell_length_b 12.4777 _cell_length_c 22.7184 _cell_angle_alpha 90.0 _cell_angle_beta 125.0684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.545296200 0.277414550 0.194451130 C2 C 0.364089860 0.299692380 0.137435170 C3 C 0.239078420 0.291759720 0.147151970 C4 C 0.081518040 0.315542880 0.088354310 C5 C -0.195082550 0.345568790 0.009743670 C6 C 0.595713960 0.191648780 0.162641880 C7 C 0.665492250 0.092835530 0.193554030 C8 C 0.702779460 0.025726620 0.155959340 C9 C 0.785792330 -0.111979860 0.116485820 C10 C 0.636538800 0.379514370 0.199927530 C11 C 0.740589560 0.438690010 0.262184370 C12 C 0.812144950 0.529611830 0.255940860 C13 C 0.958394620 0.683568550 0.274327500 C14 C 0.487454000 0.333857450 0.072562890 C15 C 0.332618180 0.330403070 0.071115710 C16 C 0.175060400 0.354229350 0.012249310 C17 C 0.049973130 0.346325030 0.021880700 C18 C 0.564241940 0.222359510 0.096321950 C19 C 0.601473220 0.155305850 0.058649890 C20 C 0.671234360 0.056508510 0.089485500 C21 C 0.605066730 0.410225300 0.133607580 C22 C 0.676570980 0.501159730 0.127280970 C23 C 0.780600220 0.560393970 0.189467400 H1 H 0.569736150 0.253559600 0.245963210 H2 H 0.263395700 0.268050640 0.198374570 H3 H 0.689798030 0.069122590 0.244773910 H4 H 0.764882230 0.414972190 0.313401150 H5 H -0.089217170 0.297556100 0.116602450 H6 H 0.808791640 -0.121325850 0.214328830 H7 H 0.966768500 0.607003030 0.358826030 H8 H 0.463003010 0.357711120 0.021048610 H9 H 0.150764890 0.377956730 -0.038966410 H10 H 0.577166490 0.179029400 0.007431510 H11 H 0.652251740 0.524878100 0.076059440 H12 H -0.180710680 0.386836740 -0.076198350 H13 H 0.717301900 -0.032044850 0.021528680 H14 H 0.875277750 0.696282430 0.166025390 O1 O -0.339120400 0.353650930 -0.015313270 O2 O 0.840372690 -0.196516970 0.113047980 O3 O 1.047845790 0.760099550 0.302832910 N1 N -0.068229430 0.315801310 0.079445180 N2 N 0.771733650 -0.076021490 0.170851970 N3 N 0.919542090 0.605224230 0.306016210 N4 N -0.117505010 0.363885540 -0.024391930 N5 N 0.722457130 -0.027937660 0.067014570 N6 N 0.870265630 0.653308440 0.202178800 #END data_T2_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 27.4468 _cell_length_b 8.2887 _cell_length_c 22.2894 _cell_angle_alpha 90.0 _cell_angle_beta 100.4632 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135806590 0.140878350 0.296080080 C2 C 0.103359610 0.267035110 0.257757160 C3 C 0.075512140 0.243052010 0.199739710 C4 C 0.048314600 0.373617830 0.172362690 C5 C -0.002159130 0.547129910 0.108449000 C6 C 0.187784710 0.213820010 0.311259410 C7 C 0.230944240 0.145090920 0.298232620 C8 C 0.274768710 0.230894380 0.315862890 C9 C 0.355365740 0.321781900 0.335017820 C10 C 0.117066680 0.129791600 0.356526090 C11 C 0.100744480 -0.009578000 0.381548650 C12 C 0.085068990 0.005570210 0.437233830 C13 C 0.055850800 -0.033940250 0.526620690 C14 C 0.136969580 0.415824060 0.350620530 C15 C 0.103992420 0.416633210 0.287432780 C16 C 0.076799280 0.547354650 0.260103750 C17 C 0.048948850 0.523563720 0.202107300 C18 C 0.188417560 0.363419190 0.340935160 C19 C 0.232231330 0.449396860 0.358597200 C20 C 0.275403070 0.380840740 0.345607480 C21 C 0.117699470 0.279390830 0.386201890 C22 C 0.102031680 0.294726300 0.441912880 C23 C 0.085703230 0.155515720 0.466978420 H1 H 0.135314400 0.024681460 0.273027930 H2 H 0.075021630 0.127508300 0.176826110 H3 H 0.230453360 0.029553170 0.275314760 H4 H 0.100253350 -0.125108860 0.358625830 H5 H 0.008627610 0.306964940 0.083472950 H6 H 0.335943090 0.100650200 0.290902920 H7 H 0.061728460 -0.224998540 0.466303530 H8 H 0.137460420 0.532025800 0.373669010 H9 H 0.077285950 0.662883080 0.283027320 H10 H 0.232717650 0.564931160 0.381516610 H11 H 0.102518020 0.410267540 0.464827500 H12 H 0.010467170 0.741869540 0.169744330 H13 H 0.337783180 0.535553400 0.377175580 H14 H 0.063569060 0.209905740 0.552575620 O1 O -0.030207600 0.601546470 0.064940870 O2 O 0.399700310 0.330556690 0.337393060 O3 O 0.039532270 -0.097155880 0.567764940 N1 N 0.017245750 0.391396480 0.116094240 N2 N 0.323411060 0.198423780 0.310113450 N3 N 0.066930690 -0.106190990 0.474188900 N4 N 0.018236500 0.625623950 0.162557740 N5 N 0.324401800 0.432651860 0.356576620 N6 N 0.067921320 0.128037140 0.520652200 #END data_T2_00279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3023 _cell_length_b 19.3172 _cell_length_c 21.7835 _cell_angle_alpha 90.0 _cell_angle_beta 50.0548 _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 0.100833010 0.735114320 0.349562690 C2 C 0.198342970 0.777430860 0.349263560 C3 C 0.204671560 0.849332360 0.349568610 C4 C 0.300899050 0.878095800 0.349234940 C5 C 0.439269980 0.950020070 0.348880740 C6 C 0.183154380 0.687934350 0.276111290 C7 C 0.176723200 0.684570380 0.214882790 C8 C 0.260177540 0.638046200 0.153008840 C9 C 0.374957810 0.571021320 0.039090480 C10 C 0.030343920 0.687472510 0.422556000 C11 C -0.104571170 0.683740900 0.484480040 C12 C -0.149630280 0.636854210 0.545790890 C13 C -0.272031810 0.569163210 0.659223210 C14 C 0.260746190 0.658338110 0.348439420 C15 C 0.285351720 0.735656740 0.348652440 C16 C 0.381659140 0.764358390 0.348325480 C17 C 0.388110070 0.836224590 0.348622440 C18 C 0.270163860 0.646160000 0.275500030 C19 C 0.353712760 0.599595640 0.213639660 C20 C 0.347389020 0.596174920 0.152396110 C21 C 0.117353350 0.645698150 0.421944880 C22 C 0.072417510 0.598766590 0.483236740 C23 C -0.062419520 0.594983060 0.545178440 H1 H 0.033252240 0.767563950 0.350036650 H2 H 0.137462760 0.881591510 0.350048040 H3 H 0.109521870 0.716833280 0.215358740 H4 H -0.171763750 0.716008110 0.484951690 H5 H 0.290952850 0.989338470 0.349780740 H6 H 0.232064990 0.642359160 0.066171510 H7 H -0.360240570 0.640672540 0.633904550 H8 H 0.328332370 0.625892270 0.347963990 H9 H 0.448845850 0.732092930 0.347861080 H10 H 0.420906800 0.567333840 0.213171810 H11 H 0.139620440 0.566508770 0.482764360 H12 H 0.543900730 0.867894970 0.348004110 H13 H 0.485011230 0.520914280 0.064395270 H14 H -0.107292680 0.519227850 0.632127020 O1 O 0.491602400 1.001300310 0.348854480 O2 O 0.414245760 0.545559990 -0.023642260 O3 O -0.363704360 0.543351910 0.722040390 N1 N 0.334010250 0.946333230 0.349385450 N2 N 0.278941000 0.621780750 0.084095370 N3 N -0.275092610 0.620187730 0.615128990 N4 N 0.470240790 0.880927010 0.348428720 N5 N 0.415172260 0.556374790 0.083138290 N6 N -0.138861500 0.554781680 0.614172150 #END data_T2_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 16.285 _cell_length_b 8.2068 _cell_length_c 17.4773 _cell_angle_alpha 90.0 _cell_angle_beta 110.8567 _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 0.771195110 0.700733780 0.618162410 C2 C 0.837995580 0.773530180 0.696079640 C3 C 0.912950380 0.696121410 0.748524550 C4 C 0.965619390 0.783442310 0.816510820 C5 C 1.072551070 0.872669720 0.935215920 C6 C 0.681917390 0.710868220 0.628482160 C7 C 0.625604490 0.580751370 0.624085530 C8 C 0.546974360 0.615359810 0.635208460 C9 C 0.411590160 0.607308050 0.648959200 C10 C 0.766545170 0.818245320 0.548802130 C11 C 0.781426400 0.778430120 0.477423860 C12 C 0.774015380 0.903362900 0.421553250 C13 C 0.770077470 1.062015250 0.311664030 C14 C 0.731521260 0.993833230 0.645778660 C15 C 0.816408880 0.933005920 0.711105510 C16 C 0.869040350 1.020516290 0.779089370 C17 C 0.943982580 0.943288820 0.831571630 C18 C 0.660330550 0.870344900 0.643508240 C19 C 0.581694160 0.905149670 0.654650820 C20 C 0.525337370 0.775206480 0.650269460 C21 C 0.744958390 0.977722200 0.563828180 C22 C 0.737516160 1.102826470 0.507989010 C23 C 0.752378590 1.063209100 0.436613970 H1 H 0.787964370 0.576861780 0.606493800 H2 H 0.929622050 0.572962090 0.736911900 H3 H 0.642278910 0.457589860 0.612479250 H4 H 0.798103740 0.655265770 0.465824990 H5 H 1.076788910 0.638715620 0.887749470 H6 H 0.471673790 0.395779030 0.625672250 H7 H 0.799888230 0.812066370 0.316895150 H8 H 0.714755950 1.117704540 0.657452600 H9 H 0.852369420 1.143686030 0.790686370 H10 H 0.565025880 1.028317240 0.666254040 H11 H 0.720850300 1.225991230 0.519599510 H12 H 1.014033360 1.102335790 0.931432220 H13 H 0.408916780 0.859399580 0.669353220 H14 H 0.737130740 1.275686120 0.360577100 O1 O 1.137576650 0.877808080 0.996610140 O2 O 0.342793500 0.558730390 0.652379190 O3 O 0.773892170 1.105498680 0.246827780 N1 N 1.043310790 0.744182720 0.879881640 N2 N 0.477300170 0.516939780 0.634750100 N3 N 0.784278540 0.906315690 0.345914430 N4 N 1.009512330 0.993875850 0.903407800 N5 N 0.443501860 0.766632780 0.658276800 N6 N 0.750480330 1.156009100 0.369440990 #END data_T2_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 28.4745 _cell_length_b 14.8592 _cell_length_c 10.0286 _cell_angle_alpha 90.0 _cell_angle_beta 86.1839 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401459970 0.826518120 0.669078950 C2 C 0.400268100 0.726687360 0.632224750 C3 C 0.432814090 0.682097970 0.546116200 C4 C 0.425509060 0.590718360 0.525512340 C5 C 0.429421190 0.442494330 0.458859930 C6 C 0.354245470 0.865699140 0.633232100 C7 C 0.348082720 0.938020470 0.547953500 C8 C 0.302060770 0.963581420 0.528194830 C9 C 0.234522730 1.031179490 0.463118630 C10 C 0.401380720 0.830257190 0.821525770 C11 C 0.434861360 0.872745010 0.894570670 C12 C 0.428494730 0.868458520 1.033171260 C13 C 0.434145470 0.880965620 1.260360950 C14 C 0.330554110 0.743296150 0.785668900 C15 C 0.361688130 0.681406340 0.695661640 C16 C 0.354337330 0.589990150 0.675155080 C17 C 0.386839440 0.545332010 0.589096750 C18 C 0.315665210 0.820417810 0.696669200 C19 C 0.269605170 0.845911510 0.676993640 C20 C 0.263390980 0.918195030 0.591779030 C21 C 0.362800480 0.784975760 0.884963070 C22 C 0.356384180 0.780636670 1.023609920 C23 C 0.389825190 0.823072300 1.096755610 H1 H 0.431426930 0.861687490 0.619801880 H2 H 0.462611300 0.717071600 0.497136460 H3 H 0.377879750 0.972989870 0.498965350 H4 H 0.464658090 0.907709720 0.845572430 H5 H 0.480142070 0.537247400 0.389341120 H6 H 0.301712270 1.076195870 0.393251040 H7 H 0.484470950 0.938654930 1.123113050 H8 H 0.300587630 0.708122010 0.834940070 H9 H 0.324543400 0.555021350 0.724160780 H10 H 0.239811060 0.810938600 0.725991030 H11 H 0.326589570 0.745659440 1.072597280 H12 H 0.367984310 0.405608330 0.573761540 H13 H 0.189554240 0.944558420 0.577673480 H14 H 0.372312530 0.807017450 1.307533640 O1 O 0.442258970 0.373171980 0.404495890 O2 O 0.207903390 1.081051760 0.409644380 O3 O 0.447947610 0.900390660 1.368265840 N1 N 0.450516140 0.527133990 0.447786130 N2 N 0.283615200 1.031250570 0.451428270 N3 N 0.454556160 0.902621550 1.134126820 N4 N 0.390111060 0.456236920 0.547110150 N5 N 0.223210070 0.960353160 0.550751570 N6 N 0.394151050 0.831724030 1.233450540 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.821 _cell_length_b 11.3971 _cell_length_c 16.9008 _cell_angle_alpha 90.0 _cell_angle_beta 147.6463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197226700 0.546757810 0.588628630 C2 C 0.150070450 0.642442720 0.478695440 C3 C 0.156397200 0.760242510 0.511939020 C4 C 0.108090300 0.833710640 0.395823110 C5 C 0.042781180 0.988662250 0.246730870 C6 C 0.167696040 0.451354190 0.577136890 C7 C 0.188842220 0.408446960 0.693173370 C8 C 0.155361010 0.321164650 0.659867860 C9 C 0.117419050 0.179441770 0.663608480 C10 C 0.207452910 0.492508190 0.528333610 C11 C 0.262023520 0.484249030 0.603310880 C12 C 0.261973940 0.431633430 0.528932770 C13 C 0.285732180 0.353897400 0.456866390 C14 C 0.100034230 0.467840380 0.322898670 C15 C 0.097187980 0.599503470 0.334111580 C16 C 0.048827160 0.672898650 0.217836050 C17 C 0.055084910 0.790671630 0.250903080 C18 C 0.114813190 0.408414700 0.432552110 C19 C 0.081271010 0.321102400 0.399067210 C20 C 0.102355430 0.278125500 0.514947600 C21 C 0.154570030 0.449568750 0.383748660 C22 C 0.154452860 0.396904820 0.309206470 C23 C 0.208968680 0.388594470 0.384013050 H1 H 0.238301810 0.580113920 0.700931850 H2 H 0.197242200 0.793400630 0.623602640 H3 H 0.229684710 0.441611220 0.804835070 H4 H 0.302863100 0.517420190 0.714970600 H5 H 0.128594570 1.010402750 0.474557340 H6 H 0.196929100 0.269551110 0.856212610 H7 H 0.351013990 0.429293240 0.666927400 H8 H 0.058957140 0.434491040 0.210592820 H9 H 0.007988860 0.639732850 0.106172570 H10 H 0.040430240 0.287942590 0.287401870 H11 H 0.113609170 0.363751290 0.197539230 H12 H -0.025142860 0.885572210 0.054229920 H13 H 0.043192260 0.144718130 0.435885930 H14 H 0.197276660 0.304460290 0.246600870 O1 O 0.021350990 1.086115430 0.204411820 O2 O 0.111107690 0.113046080 0.705693680 O3 O 0.313485940 0.322871210 0.457073640 N1 N 0.099389970 0.953124130 0.389947210 N2 N 0.163304470 0.260153740 0.746938100 N3 N 0.307435530 0.409540430 0.569901660 N4 N 0.016591300 0.885893670 0.163570480 N5 N 0.080505530 0.192923730 0.520561150 N6 N 0.224636600 0.342310400 0.343524420 #END data_T2_00283 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 32.0008 _cell_length_b 32.0008 _cell_length_c 32.0008 _cell_angle_alpha 119.4508 _cell_angle_beta 119.4508 _cell_angle_gamma 119.4508 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155146520 0.645234100 0.335307620 C2 C 0.117690420 0.573590100 0.246093110 C3 C 0.253014730 0.685321840 0.340760560 C4 C 0.190140520 0.592710460 0.233813190 C5 C 0.160629650 0.511005020 0.124446940 C6 C 0.029284770 0.567048730 0.226457010 C7 C 0.090256920 0.673281520 0.304605540 C8 C -0.046990320 0.575164730 0.181135750 C9 C -0.213754190 0.483301300 0.041286410 C10 C 0.077305960 0.546429190 0.288074910 C11 C 0.178675460 0.635324820 0.418037240 C12 C 0.081841370 0.519869060 0.346396010 C13 C -0.010334170 0.396004570 0.302200730 C14 C -0.197507120 0.281654150 -0.023403340 C15 C -0.074188840 0.375765850 0.050918140 C16 C -0.137293140 0.282921010 -0.056251340 C17 C -0.002184800 0.394426310 0.038184490 C18 C -0.162595740 0.369223240 0.031280730 C19 C -0.300054960 0.270876480 -0.092410540 C20 C -0.239316110 0.376880200 -0.014493470 C21 C -0.114574630 0.348603540 0.092898550 C22 C -0.211634340 0.232922040 0.021023300 C23 C -0.110483540 0.321585320 0.150767760 H1 H 0.304188500 0.798893160 0.486907880 H2 H 0.401204790 0.838101520 0.491499400 H3 H 0.238448530 0.826062400 0.455342470 H4 H 0.326868830 0.788107230 0.568771960 H5 H 0.424178200 0.794538430 0.410811410 H6 H 0.081426890 0.769174200 0.334680420 H7 H 0.267668450 0.689256150 0.573545910 H8 H -0.346546870 0.127996010 -0.175004690 H9 H -0.285482770 0.130138030 -0.206983090 H10 H -0.448243080 0.118094670 -0.243144200 H11 H -0.359821220 0.080141490 -0.129712890 H12 H -0.133643810 0.219433370 -0.156591870 H13 H -0.476396210 0.194068550 -0.232722800 H14 H -0.290155050 0.114150570 0.006141970 O1 O 0.197436870 0.520633900 0.118067530 O2 O -0.252747060 0.487317560 0.018077190 O3 O -0.008124570 0.382351900 0.331812020 N1 N 0.284726300 0.659038640 0.281770780 N2 N -0.035875560 0.635315220 0.210555270 N3 N 0.138316120 0.560560580 0.433982190 N4 N -0.015701290 0.349302850 -0.023816930 N5 N -0.336303200 0.325579400 -0.095032760 N6 N -0.162111720 0.250824440 0.128393990 #END data_T2_00284 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 16.1562 _cell_length_b 16.1562 _cell_length_c 16.1562 _cell_angle_alpha 100.8969 _cell_angle_beta 100.8969 _cell_angle_gamma 100.8969 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762413590 0.191545460 0.620633730 C2 C 0.732381890 0.274868710 0.647296170 C3 C 0.651807820 0.289612510 0.614430500 C4 C 0.636942900 0.370095400 0.647273120 C5 C 0.580822340 0.489944420 0.679186320 C6 C 0.845740350 0.218201610 0.590603870 C7 C 0.860504510 0.185293980 0.510050170 C8 C 0.941001860 0.218108820 0.495200650 C9 C 1.060874050 0.249975220 0.439102960 C10 C 0.789077720 0.161527000 0.703965000 C11 C 0.756171970 0.080979150 0.718742610 C12 C 0.788981750 0.066145270 0.799248780 C13 C 0.820838760 0.010074060 0.919140440 C14 C 0.879342670 0.308483100 0.737554150 C15 C 0.796003200 0.338494490 0.710912740 C16 C 0.781221900 0.419035950 0.743835030 C17 C 0.700712080 0.433869090 0.711037610 C18 C 0.909362090 0.281827870 0.654220740 C19 C 0.989919830 0.314718890 0.639456070 C20 C 1.004771260 0.281882740 0.558965070 C21 C 0.852699430 0.225153280 0.767582020 C22 C 0.885586680 0.210403350 0.848147650 C23 C 0.852750810 0.129918780 0.863013170 H1 H 0.712994690 0.142126640 0.571219450 H2 H 0.602672800 0.240467740 0.565304660 H3 H 0.811367280 0.136154110 0.460921650 H4 H 0.707032340 0.031844930 0.669610710 H5 H 0.508628150 0.377184760 0.586708210 H6 H 0.948119670 0.157485780 0.366914720 H7 H 0.728353100 -0.062130400 0.806390350 H8 H 0.928758540 0.357906070 0.786967290 H9 H 0.830357040 0.468168960 0.792972510 H10 H 1.039052830 0.363856690 0.688590890 H11 H 0.934717700 0.259546760 0.897278990 H12 H 0.693584780 0.562154720 0.771651180 H13 H 1.133077490 0.342454430 0.551858100 H14 H 0.913311250 0.122839010 0.991332770 O1 O 0.532222960 0.538520020 0.679203640 O2 O 1.109469620 0.249952450 0.390523570 O3 O 0.820812780 -0.038493430 0.967747800 N1 N 0.565500600 0.405661170 0.629377450 N2 N 0.976590420 0.200166990 0.423781170 N3 N 0.771044600 -0.005267500 0.834848100 N4 N 0.665113190 0.505280750 0.728982730 N5 N 1.076202910 0.299787030 0.523386230 N6 N 0.870657110 0.094352520 0.934453440 #END data_T2_00285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.2665 _cell_length_b 13.6321 _cell_length_c 24.38 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225475820 0.446684430 0.614612470 C2 C 0.198611010 0.505573920 0.665302030 C3 C 0.145968440 0.472122790 0.707990850 C4 C 0.129043660 0.537253270 0.750623310 C5 C 0.082194640 0.614426430 0.829328620 C6 C 0.195652580 0.506706450 0.564997450 C7 C 0.140510160 0.474212900 0.523326800 C8 C 0.121094970 0.540298530 0.481579400 C9 C 0.069661220 0.619226600 0.404558620 C10 C 0.325652670 0.447705200 0.613460450 C11 C 0.379819350 0.365601770 0.612562490 C12 C 0.469738270 0.382065180 0.611602550 C13 C 0.620090300 0.369411470 0.609862040 C14 C 0.289054010 0.622071200 0.614496570 C15 C 0.233204090 0.601001990 0.665238900 C16 C 0.216335240 0.666236240 0.707862550 C17 C 0.163717180 0.632903160 0.750560080 C18 C 0.230245740 0.602135190 0.564934310 C19 C 0.210877610 0.668328420 0.523198610 C20 C 0.155768320 0.635948750 0.481516080 C21 C 0.360245960 0.543133960 0.613397360 C22 C 0.450186310 0.559716270 0.612434190 C23 C 0.504411780 0.477714850 0.611539300 H1 H 0.198603960 0.372562220 0.614662850 H2 H 0.119260840 0.398418820 0.708039250 H3 H 0.113796860 0.400511510 0.523377240 H4 H 0.353099290 0.291903400 0.612615100 H5 H 0.046705860 0.468949740 0.811272400 H6 H 0.035238920 0.473340820 0.422391630 H7 H 0.539148120 0.244639260 0.610359760 H8 H 0.315921950 0.696195190 0.614448920 H9 H 0.243060510 0.739932160 0.707813810 H10 H 0.237597310 0.742026890 0.523151840 H11 H 0.476899240 0.633417900 0.612389310 H12 H 0.147273030 0.746373670 0.811089030 H13 H 0.135807420 0.750764310 0.422207270 H14 H 0.639715330 0.522063410 0.610175170 O1 O 0.046749370 0.630633470 0.872809820 O2 O 0.031697080 0.636397020 0.362037400 O3 O 0.693546000 0.336013500 0.608928070 N1 N 0.080273050 0.528216090 0.798525140 N2 N 0.069536850 0.532328230 0.434775590 N3 N 0.540882960 0.318405390 0.610579950 N4 N 0.134435920 0.677628900 0.798426330 N5 N 0.123699240 0.681741340 0.434676920 N6 N 0.595045630 0.467818530 0.610481350 #END data_T2_00286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9168 _cell_length_b 9.0574 _cell_length_c 22.0694 _cell_angle_alpha 90.0 _cell_angle_beta 124.679 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779215640 0.403502320 0.806087390 C2 C 0.889502560 0.438964030 0.833630030 C3 C 0.976155800 0.363753500 0.888756430 C4 C 1.070065250 0.413310100 0.905897250 C5 C 1.240226440 0.450317760 0.954130760 C6 C 0.735362570 0.545275410 0.815338620 C7 C 0.692386980 0.559486480 0.855090580 C8 C 0.656629840 0.698479870 0.856845150 C9 C 0.587478160 0.900532420 0.876674060 C10 C 0.721575850 0.378055890 0.723050070 C11 C 0.667044020 0.251639250 0.685206920 C12 C 0.619736240 0.249965740 0.609349880 C13 C 0.529272160 0.192402180 0.485940330 C14 C 0.792082580 0.625482890 0.738477020 C15 C 0.896503270 0.559743860 0.796843050 C16 C 0.990396460 0.609435720 0.813926940 C17 C 1.077082290 0.534370650 0.869024730 C18 C 0.742363410 0.666056140 0.778551500 C19 C 0.706628000 0.805171250 0.780260370 C20 C 0.663646950 0.819540970 0.819972740 C21 C 0.728576720 0.498836560 0.686262870 C22 C 0.681284890 0.497322860 0.610377220 C23 C 0.626753200 0.371026000 0.572477390 H1 H 0.773781300 0.309687770 0.834663210 H2 H 0.970742400 0.270466520 0.917160240 H3 H 0.686980650 0.466202530 0.883499260 H4 H 0.661645710 0.158359040 0.713621400 H5 H 1.191638260 0.280176190 0.992236180 H6 H 0.594036100 0.692344860 0.921317950 H7 H 0.540774510 0.044046420 0.563610640 H8 H 0.797523840 0.719298140 0.709904840 H9 H 0.995797190 0.702707130 0.785509170 H10 H 0.712035630 0.898445660 0.751847390 H11 H 0.686700120 0.590601520 0.581969940 H12 H 1.211990750 0.631301450 0.885291000 H13 H 0.614386210 1.043470160 0.814371520 H14 H 0.561125150 0.395173240 0.456665160 O1 O 1.332257520 0.437327680 0.990947830 O2 O 0.547335620 0.978679630 0.897793880 O3 O 0.477392490 0.127177160 0.427972350 N1 N 1.169437390 0.364974130 0.956798380 N2 N 0.610462110 0.750516080 0.890471310 N3 N 0.560615670 0.144128760 0.555875860 N4 N 1.180398500 0.554080410 0.899200510 N5 N 0.621423780 0.939622780 0.832873840 N6 N 0.571577300 0.333235340 0.498278170 #END data_T2_00287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1742 _cell_length_b 9.9874 _cell_length_c 23.9396 _cell_angle_alpha 90.0 _cell_angle_beta 93.2461 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407090990 1.156016740 0.168335870 C2 C 0.397764110 1.307550440 0.172162410 C3 C 0.384622740 1.378689510 0.220129070 C4 C 0.377791570 1.516741180 0.214934780 C5 C 0.362414710 1.742322030 0.228557220 C6 C 0.358931750 1.106652080 0.122909770 C7 C 0.313122510 1.008835070 0.129453570 C8 C 0.273622630 0.977885830 0.082825410 C9 C 0.197963360 0.891561410 0.019981260 C10 C 0.472273860 1.135227370 0.145248790 C11 C 0.521775430 1.061484730 0.170587180 C12 C 0.577610310 1.054625630 0.142761060 C13 C 0.677900930 1.012768790 0.114619210 C14 C 0.418333170 1.275023300 0.073742220 C15 C 0.403881050 1.372301810 0.120693880 C16 C 0.397065350 1.510402730 0.115435280 C17 C 0.383922760 1.581643150 0.163346610 C18 C 0.365048630 1.171403910 0.071440900 C19 C 0.325565240 1.140549920 0.024758730 C20 C 0.279753630 1.042787920 0.031237090 C21 C 0.478390850 1.199979320 0.093779910 C22 C 0.534217970 1.193198710 0.065892890 C23 C 0.583741520 1.119527400 0.091172980 H1 H 0.402338770 1.105725310 0.208314370 H2 H 0.379905010 1.328676000 0.259878390 H3 H 0.308401350 0.958828670 0.169203950 H4 H 0.517050090 1.011486300 0.210338740 H5 H 0.357774610 1.603686300 0.294285540 H6 H 0.207223480 0.824803200 0.103332310 H7 H 0.646604610 0.935799260 0.189979670 H8 H 0.423083490 1.325322310 0.033765100 H9 H 0.401795950 1.560406150 0.075685600 H10 H 0.330292450 1.190560270 -0.014989920 H11 H 0.538940880 1.243216540 0.026145200 H12 H 0.375557430 1.791928780 0.144658790 H13 H 0.225006870 1.013043100 -0.046295010 H14 H 0.664386970 1.124039430 0.040352200 O1 O 0.352230350 1.848974790 0.250324320 O2 O 0.154496620 0.825952260 -0.000481870 O3 O 0.731595490 0.971753400 0.113327280 N1 N 0.364859070 1.615948880 0.253404230 N2 N 0.224029600 0.887406320 0.074791320 N3 N 0.635011310 0.991195080 0.155831110 N4 N 0.374436510 1.717330910 0.172819360 N5 N 0.233606720 0.988788930 -0.005793520 N6 N 0.644588650 1.092577800 0.075246230 #END data_T2_00288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.6594 _cell_length_b 9.6774 _cell_length_c 19.1112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677421380 0.672449810 0.022753440 C2 C 0.691962360 0.630314120 -0.047916780 C3 C 0.718217170 0.540261890 -0.058114780 C4 C 0.727803990 0.515062860 -0.126818190 C5 C 0.752780710 0.440258630 -0.228077080 C6 C 0.679146790 0.830262190 0.025465580 C7 C 0.694627350 0.908381620 0.076982010 C8 C 0.693433770 1.051388800 0.070009190 C9 C 0.698511010 1.287004350 0.082680450 C10 C 0.640863010 0.635675670 0.019540470 C11 C 0.624156250 0.550134120 0.066057410 C12 C 0.590768760 0.529431310 0.054080500 C13 C 0.536429790 0.462899310 0.057513560 C14 C 0.647753330 0.787848120 -0.081323250 C15 C 0.675819900 0.693102520 -0.104544940 C16 C 0.685381310 0.667981720 -0.173304100 C17 C 0.711624000 0.577997130 -0.183578020 C18 C 0.663004270 0.893051100 -0.031162960 C19 C 0.661791190 1.036102620 -0.038208620 C20 C 0.677253810 1.114323530 0.013249240 C21 C 0.624720440 0.698464450 -0.037088130 C22 C 0.591320280 0.677854700 -0.049132530 C23 C 0.574588780 0.592365440 -0.002679190 H1 H 0.689960770 0.623678190 0.066737530 H2 H 0.730680990 0.491763790 -0.014378060 H3 H 0.707093420 0.859883830 0.120715950 H4 H 0.636624960 0.501637130 0.109788200 H5 H 0.768623230 0.373484770 -0.128965790 H6 H 0.718936230 1.148682290 0.155537300 H7 H 0.570555610 0.394195580 0.132485410 H8 H 0.635215660 0.836617370 -0.125310250 H9 H 0.672911320 0.716467030 -0.217036530 H10 H 0.649323400 1.084588340 -0.081943760 H11 H 0.578855100 0.726341900 -0.092870670 H12 H 0.721694720 0.556019960 -0.293592590 H13 H 0.672007120 1.331218550 -0.009088560 H14 H 0.523626910 0.576733330 -0.032140620 O1 O 0.771041180 0.381571880 -0.268323290 O2 O 0.705777100 1.399742390 0.105357020 O3 O 0.510890800 0.408761900 0.075074350 N1 N 0.752457790 0.432740030 -0.155185950 N2 N 0.705985340 1.157848770 0.110928840 N3 N 0.567190870 0.452151260 0.089379280 N4 N 0.727183330 0.531048410 -0.243849340 N5 N 0.680711060 1.256157330 0.022265190 N6 N 0.541916490 0.550459590 0.000715560 #END data_T2_00289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 7.4538 _cell_length_b 18.6669 _cell_length_c 41.2366 _cell_angle_alpha 90.0 _cell_angle_beta 111.1937 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110927320 1.036981940 0.593917680 C2 C -0.031754930 1.074522840 0.562032360 C3 C 0.012002670 1.106071830 0.535214160 C4 C -0.138818960 1.137635020 0.508390360 C5 C -0.332220900 1.195898130 0.458888040 C6 C 0.095477310 1.075076390 0.625648380 C7 C 0.246241970 1.107101210 0.652333440 C8 C 0.202449950 1.139132000 0.679025760 C9 C 0.206579340 1.198247260 0.728289310 C10 C 0.032322350 0.961336910 0.594070970 C11 C 0.129953450 0.897725800 0.594189830 C12 C 0.033010540 0.834098620 0.594306440 C13 C -0.060959710 0.716668840 0.594520020 C14 C -0.235254660 1.036982200 0.593917460 C15 C -0.220112810 1.074522890 0.562032280 C16 C -0.371142490 1.106072020 0.535213920 C17 C -0.327614770 1.137635040 0.508390250 C18 C -0.092881750 1.075076550 0.625648310 C19 C -0.136907340 1.107101470 0.652333130 C20 C 0.013653830 1.139132210 0.679025720 C21 C -0.156036940 0.961336970 0.594070850 C22 C -0.253193600 0.897726160 0.594189590 C23 C -0.155784850 0.834098580 0.594306350 H1 H 0.257231320 1.036983640 0.593916910 H2 H 0.157473400 1.106063920 0.535214390 H3 H 0.391710210 1.107098340 0.652332410 H4 H 0.275419130 0.897728950 0.594187460 H5 H -0.035609140 1.182468420 0.470297890 H6 H 0.457667390 1.184612380 0.716937130 H7 H 0.212718830 0.743735290 0.594463240 H8 H -0.381562060 1.036984010 0.593916530 H9 H -0.516613030 1.106064330 0.535213790 H10 H -0.282380310 1.107098740 0.652331790 H11 H -0.398668990 0.897729480 0.594187100 H12 H -0.583194270 1.182468660 0.470297550 H13 H -0.089916790 1.184611490 0.716937410 H14 H -0.334865170 0.743735540 0.594463670 O1 O -0.386894420 1.228072770 0.431551220 O2 O 0.260995420 1.230880990 0.755497550 O3 O -0.060736640 0.651820310 0.594631810 N1 N -0.145969530 1.173060140 0.478285420 N2 N 0.315429150 1.175074710 0.708985790 N3 N 0.086331320 0.762687100 0.594437120 N4 N -0.440883750 1.173060130 0.478285260 N5 N 0.020514630 1.175075150 0.708985550 N6 N -0.208583560 0.762687340 0.594436840 #END data_T2_00290 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 12.4839 _cell_length_b 12.5217 _cell_length_c 21.1692 _cell_angle_alpha 90.0 _cell_angle_beta 124.8345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.873296970 0.703670290 0.330448980 C2 C 0.828046400 0.807796560 0.284412340 C3 C 0.725492440 0.818453870 0.207223730 C4 C 0.699538760 0.920507170 0.175742830 C5 C 0.618207370 1.068955500 0.097676680 C6 C 1.018039150 0.692112080 0.362891000 C7 C 1.075280560 0.605477040 0.351698660 C8 C 1.209157840 0.610214080 0.386236270 C9 C 1.422792770 0.579057220 0.430015680 C10 C 0.867009180 0.722289000 0.399681760 C11 C 0.797215730 0.661055260 0.419406180 C12 C 0.804018020 0.691204840 0.484863000 C13 C 0.783118830 0.706953330 0.585703980 C14 C 1.009603160 0.866261180 0.411802310 C15 C 0.902210820 0.896262320 0.328676900 C16 C 0.876352570 0.998405170 0.297263580 C17 C 0.773875530 1.009178630 0.220110280 C18 C 1.092204120 0.780578410 0.407155770 C19 C 1.226142100 0.785430370 0.441739320 C20 C 1.283495000 0.698885700 0.430603730 C21 C 0.941174050 0.810755450 0.443946570 C22 C 0.948076670 0.841007490 0.509446340 C23 C 0.878354620 0.779876080 0.529230410 H1 H 0.815688650 0.634957060 0.296064590 H2 H 0.668211180 0.750128810 0.173043310 H3 H 1.017998090 0.537155480 0.317513300 H4 H 0.739932220 0.592737500 0.385215110 H5 H 0.537716340 0.916366860 0.056441720 H6 H 1.274317980 0.467858990 0.360705430 H7 H 0.688676480 0.584964690 0.503222830 H8 H 1.067208170 0.934978340 0.446182250 H9 H 0.933626310 1.066726310 0.331454540 H10 H 1.283414740 0.853754910 0.475925490 H11 H 1.005348950 0.909335630 0.543627080 H12 H 0.753323320 1.173550470 0.185125290 H13 H 1.489926340 0.725041330 0.489390600 H14 H 0.904285930 0.842147090 0.631907450 O1 O 0.552767740 1.126450010 0.042315480 O2 O 1.520247480 0.537359200 0.441953470 O3 O 0.751033910 0.691178130 0.629133570 N1 N 0.606577300 0.958901550 0.102311710 N2 N 1.295581280 0.539380460 0.386906570 N3 N 0.747816510 0.648898740 0.520228000 N4 N 0.722697270 1.097413470 0.171617280 N5 N 1.411701310 0.677892700 0.456211770 N6 N 0.863936410 0.787411140 0.589533340 #END data_T2_00291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3391 _cell_length_b 21.2706 _cell_length_c 12.3293 _cell_angle_alpha 90.0 _cell_angle_beta 64.6147 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313526800 0.429157930 0.206308010 C2 C 0.348810550 0.413194310 0.282523310 C3 C 0.386127340 0.454311630 0.312553150 C4 C 0.414353330 0.430630660 0.383094820 C5 C 0.470430180 0.415212660 0.495582650 C6 C 0.336870240 0.382223140 0.102258270 C7 C 0.364153820 0.397291360 -0.019329370 C8 C 0.382336760 0.347555070 -0.100434270 C9 C 0.419869560 0.284054130 -0.267807570 C10 C 0.243814100 0.413216130 0.283440300 C11 C 0.192855830 0.454351140 0.314238720 C12 C 0.132779640 0.430689890 0.385564290 C13 C 0.025878860 0.415313500 0.499520900 C14 C 0.297328460 0.313865460 0.278380630 C15 C 0.339996910 0.350463540 0.321738060 C16 C 0.368199340 0.326708920 0.392321280 C17 C 0.405519210 0.367754070 0.422400820 C18 C 0.328056650 0.319491950 0.141473130 C19 C 0.346225710 0.269687330 0.060439730 C20 C 0.373502770 0.284678290 -0.061128480 C21 C 0.235000430 0.350484930 0.322655390 C22 C 0.174927900 0.326747780 0.394007130 C23 C 0.123945470 0.367813440 0.424870220 H1 H 0.320374410 0.477883800 0.175849200 H2 H 0.392927270 0.502760150 0.282273170 H3 H 0.370958410 0.445739780 -0.049609910 H4 H 0.199665930 0.502799430 0.283957100 H5 H 0.469297710 0.502704160 0.417184170 H6 H 0.423003190 0.382628340 -0.281700950 H7 H 0.062313200 0.502799000 0.420804800 H8 H 0.290484240 0.265139950 0.308841420 H9 H 0.361385780 0.278262520 0.422613600 H10 H 0.339416700 0.221240820 0.090731460 H11 H 0.168124370 0.278300970 0.424297250 H12 H 0.443675270 0.320336340 0.531187580 H13 H 0.397379630 0.200260280 -0.167698310 H14 H 0.036690590 0.320430660 0.534806090 O1 O 0.503836760 0.424059610 0.546849400 O2 O 0.443024810 0.266347950 -0.371089330 O3 O -0.030714790 0.424186160 0.551616020 N1 N 0.453618880 0.458045320 0.428512390 N2 N 0.410324070 0.345727960 -0.225215170 N3 N 0.072939740 0.458127960 0.431863620 N4 N 0.439819200 0.359827040 0.489911530 N5 N 0.396524800 0.247509620 -0.163816140 N6 N 0.059140290 0.359909570 0.493262990 #END data_T2_00292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.0975 _cell_length_b 8.2738 _cell_length_c 18.5647 _cell_angle_alpha 90.0 _cell_angle_beta 141.1748 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367100320 1.001708900 0.006641780 C2 C 0.379174260 0.877984230 0.089013280 C3 C 0.379715470 0.905651260 0.164047980 C4 C 0.391667100 0.776797190 0.232225930 C5 C 0.408753060 0.607325220 0.361072920 C6 C 0.406863360 1.009674290 0.035856710 C7 C 0.430697830 1.148099050 0.066200860 C8 C 0.465943810 1.130025540 0.089664420 C9 C 0.526013930 1.165004840 0.135972950 C10 C 0.329133790 0.927033240 -0.113333700 C11 C 0.287604330 0.995939090 -0.208421240 C12 C 0.257469760 0.908324970 -0.310415280 C13 C 0.196873500 0.814956010 -0.495647800 C14 C 0.387392190 0.723237960 -0.005604930 C15 C 0.390215030 0.726467990 0.082349610 C16 C 0.402173930 0.597446920 0.150493470 C17 C 0.402733540 0.624928650 0.225546780 C18 C 0.417904280 0.858157130 0.029193190 C19 C 0.453156540 0.839891360 0.052646340 C20 C 0.477010420 0.978156810 0.082985540 C21 C 0.340174660 0.775515870 -0.119997330 C22 C 0.310062990 0.687733260 -0.221975570 C23 C 0.268536140 0.756456770 -0.317094510 H1 H 0.358525090 1.119396600 0.011821120 H2 H 0.371184200 1.022667690 0.169182030 H3 H 0.422168870 1.265113680 0.071343780 H4 H 0.279078180 1.112951950 -0.203267880 H5 H 0.390041280 0.849124830 0.340290480 H6 H 0.497390880 1.359684570 0.134199140 H7 H 0.196063830 1.039199020 -0.444030490 H8 H 0.395968680 0.605547280 -0.010777390 H9 H 0.410696440 0.480428320 0.145335190 H10 H 0.461681330 0.722871010 0.047496770 H11 H 0.318590710 0.570711340 -0.227114820 H12 H 0.422138570 0.408643960 0.320918510 H13 H 0.529487800 0.919204570 0.114824900 H14 H 0.228161470 0.598719400 -0.463403110 O1 O 0.415132750 0.555670380 0.434070460 O2 O 0.556125860 1.226259570 0.163369420 O3 O 0.160352050 0.805314620 -0.596089750 N1 N 0.395578460 0.762591770 0.314480710 N2 N 0.495995830 1.240158170 0.121722010 N3 N 0.214145250 0.940405260 -0.419151700 N4 N 0.412865090 0.525360940 0.304047260 N5 N 0.513282700 1.002927140 0.111289320 N6 N 0.231432000 0.703173880 -0.429584670 #END data_T2_00293 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 12.5215 _cell_length_b 10.7803 _cell_length_c 18.0894 _cell_angle_alpha 90.0 _cell_angle_beta 94.752 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768335310 0.864884450 0.966170240 C2 C 0.847928370 0.781418840 0.929966570 C3 C 0.940085640 0.820561130 0.898728500 C4 C 1.002305650 0.729788400 0.868444090 C5 C 1.130204290 0.618978850 0.812117890 C6 C 0.658793570 0.840184400 0.924899330 C7 C 0.591881260 0.928750440 0.889388900 C8 C 0.494993550 0.887411510 0.854839760 C9 C 0.329255000 0.867837100 0.790654010 C10 C 0.761844710 0.814986130 1.044832630 C11 C 0.781625160 0.882350180 1.110167170 C12 C 0.771460620 0.819802390 1.176486450 C13 C 0.765783550 0.761082720 1.298462250 C14 C 0.715043080 0.633745470 0.967892210 C15 C 0.818931880 0.655655930 0.930903610 C16 C 0.881103150 0.564742540 0.900634440 C17 C 0.973241830 0.603733100 0.869383340 C18 C 0.629796880 0.714420680 0.925836250 C19 C 0.532898340 0.672929090 0.891294800 C20 C 0.465929520 0.761355970 0.855778780 C21 C 0.732848110 0.689222280 1.045769650 C22 C 0.722642370 0.626530330 1.112072940 C23 C 0.742396830 0.693747370 1.177425730 H1 H 0.790860470 0.962569100 0.965440670 H2 H 0.962480000 0.917689330 0.898012970 H3 H 0.614278940 1.025877320 0.888668230 H4 H 0.804026360 0.979475700 1.109440370 H5 H 1.139524250 0.812797990 0.823847330 H6 H 0.406248670 1.040630240 0.804203870 H7 H 0.805913900 0.942888590 1.269094660 H8 H 0.692522670 0.536059140 0.968618260 H9 H 0.858709740 0.467614970 0.901366110 H10 H 0.510508130 0.575800240 0.892021420 H11 H 0.700255070 0.529400100 1.112793390 H12 H 1.055227370 0.447186000 0.826571310 H13 H 0.321950010 0.675018710 0.806928970 H14 H 0.721614660 0.577277060 1.271818570 O1 O 1.208859240 0.592591980 0.780753540 O2 O 0.245744900 0.891836530 0.754961040 O3 O 0.770691720 0.763455510 1.365562330 N1 N 1.097093970 0.736156460 0.833647610 N2 N 0.411204990 0.949264760 0.815264130 N3 N 0.785011320 0.857849470 1.250112890 N4 N 1.051693930 0.539247950 0.835114810 N5 N 0.365805120 0.752356080 0.816730870 N6 N 0.739611570 0.660940570 1.251579850 #END data_T2_00294 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 17.2747 _cell_length_b 15.1387 _cell_length_c 19.1228 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011529030 0.439577200 0.253275160 C2 C -0.011654080 0.516337210 0.205657190 C3 C -0.084000460 0.556692640 0.203401420 C4 C -0.093553890 0.625824830 0.156255050 C5 C -0.138609320 0.740844150 0.088827830 C6 C 0.040571780 0.366166370 0.204973190 C7 C 0.012142880 0.280220130 0.202134150 C8 C 0.046523530 0.223023000 0.154410220 C9 C 0.082554890 0.104899440 0.085926590 C10 C 0.082091230 0.471235620 0.294597030 C11 C 0.088561350 0.473670300 0.367116510 C12 C 0.157845660 0.504882210 0.394768860 C13 C 0.258293190 0.549930450 0.465398540 C14 C 0.123275100 0.490761510 0.173424050 C15 C 0.049147180 0.544186570 0.162210210 C16 C 0.039677260 0.613342080 0.115024380 C17 C -0.032611290 0.653738990 0.112707070 C18 C 0.101373360 0.394015840 0.161525840 C19 C 0.135821820 0.336870330 0.113756130 C20 C 0.107466180 0.250937050 0.110861980 C21 C 0.142892880 0.499085250 0.251149710 C22 C 0.212239580 0.530319990 0.278738910 C23 C 0.218788170 0.532796300 0.351221010 H1 H -0.035699660 0.417946920 0.287020930 H2 H -0.130952970 0.535186060 0.236962100 H3 H -0.034813650 0.258715170 0.235690870 H4 H 0.041600100 0.452166840 0.400668540 H5 H -0.209580080 0.677069450 0.162504390 H6 H -0.007098370 0.094858230 0.159853580 H7 H 0.153778760 0.502301110 0.507253830 H8 H 0.170500290 0.512394860 0.139675500 H9 H 0.086639140 0.634852620 0.081475960 H10 H 0.182779730 0.358382380 0.080203820 H11 H 0.259193000 0.551833150 0.245181810 H12 H -0.032821760 0.758031960 0.036197310 H13 H 0.169661220 0.175819620 0.033547320 H14 H 0.330537840 0.583261860 0.380946650 O1 O -0.180317560 0.796654200 0.063616700 O2 O 0.085635110 0.031955680 0.060141060 O3 O 0.296931470 0.567114660 0.516426700 N1 N -0.156608380 0.679443280 0.140735700 N2 N 0.032782750 0.134854590 0.138248930 N3 N 0.183272970 0.515942640 0.463200190 N4 N -0.061411120 0.723047440 0.072710290 N5 N 0.127979720 0.178458830 0.070223140 N6 N 0.278470110 0.559547090 0.395174500 #END data_T2_00295 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 111.7263 _cell_length_b 8.5914 _cell_length_c 41.161 _cell_angle_alpha 90.0 _cell_angle_beta 171.9997 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363339950 1.150619580 0.426471670 C2 C 0.281173070 1.160657280 0.225937580 C3 C 0.222657790 1.283235610 0.068544390 C4 C 0.151541850 1.270192090 -0.102286220 C5 C 0.025795150 1.305350450 -0.411689030 C6 C 0.436998810 1.126354690 0.648569680 C7 C 0.509538600 1.220096650 0.846629110 C8 C 0.569508880 1.178197000 1.031332810 C9 C 0.685686250 1.160089860 1.378076260 C10 C 0.356529130 0.999796090 0.388582470 C11 C 0.361370920 0.987130790 0.367937370 C12 C 0.353619340 0.838802480 0.333863590 C13 C 0.344804790 0.624272740 0.276819780 C14 C 0.340943630 0.909279920 0.402616920 C15 C 0.268987330 1.029343960 0.212958470 C16 C 0.197870180 1.016127030 0.042142680 C17 C 0.139327710 1.138573490 -0.115295690 C18 C 0.424813010 0.995040680 0.635590580 C19 C 0.484750560 0.952985390 0.820226700 C20 C 0.557294840 1.046578350 1.018323700 C21 C 0.344343220 0.868481900 0.375603040 C22 C 0.336583180 0.720021120 0.341535570 C23 C 0.341405260 0.707184080 0.320854200 H1 H 0.372803130 1.252618940 0.436548310 H2 H 0.232069140 1.384639940 0.078565920 H3 H 0.518947030 1.321508050 0.856644550 H4 H 0.370776250 1.088550620 0.377946600 H5 H 0.071083650 1.472951530 -0.323008530 H6 H 0.675219610 1.339955810 1.315534480 H7 H 0.363123010 0.849429470 0.307283940 H8 H 0.331476370 0.807285960 0.392530550 H9 H 0.188458630 0.914702920 0.032114900 H10 H 0.475336210 0.851568200 0.810193110 H11 H 0.327166170 0.618612130 0.331497000 H12 H 0.035657580 1.091204030 -0.360741430 H13 H 0.639795000 0.958206340 1.277805130 H14 H 0.327698810 0.467681290 0.269556140 O1 O -0.040273920 1.361107840 -0.578959690 O2 O 0.753223380 1.186415670 1.573167980 O3 O 0.343294450 0.542147380 0.248869410 N1 N 0.082215040 1.368576090 -0.282841960 N2 N 0.647309420 1.244186530 1.249815470 N3 N 0.355407350 0.785352170 0.306790850 N4 N 0.063135600 1.162977200 -0.303163780 N5 N 0.628229790 1.038588170 1.229493330 N6 N 0.336327580 0.579753380 0.286468290 #END data_T2_00296 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6042 _cell_length_b 19.3439 _cell_length_c 18.069 _cell_angle_alpha 90.0 _cell_angle_beta 65.1126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135776880 0.938190950 0.783891540 C2 C 0.144552540 0.936584350 0.697764080 C3 C 0.312445690 0.935211490 0.625339270 C4 C 0.289637220 0.933844690 0.552894570 C5 C 0.330807970 0.931334250 0.419192270 C6 C 0.016992320 1.002192690 0.825324910 C7 C 0.077609390 1.056007190 0.860177090 C8 C -0.052509050 1.109834140 0.895040110 C9 C -0.209384450 1.209176710 0.959384230 C10 C 0.013728810 0.875786530 0.828588230 C11 C 0.071630610 0.823299310 0.866154480 C12 C -0.061195150 0.770796570 0.903725320 C13 C -0.223063450 0.673896260 0.973062570 C14 C -0.203559670 0.938191070 0.783890400 C15 C -0.040080990 0.936584370 0.697763610 C16 C -0.063123260 0.935211540 0.625338080 C17 C 0.104574500 0.933844670 0.552894060 C18 C -0.167642340 1.002192820 0.825324370 C19 C -0.297963330 1.056007240 0.860175730 C20 C -0.237572150 1.109834350 0.895039570 C21 C -0.170905950 0.875786550 0.828587670 C22 C -0.303940080 0.823299500 0.866153190 C23 C -0.246257530 0.770796530 0.903724860 H1 H 0.279192390 0.938191510 0.783889220 H2 H 0.455034780 0.935205130 0.625344600 H3 H 0.220203960 1.056003720 0.860176940 H4 H 0.214231530 0.823299440 0.866148120 H5 H 0.568369520 0.931912300 0.450010210 H6 H 0.073814800 1.186274000 0.944564620 H7 H 0.061312240 0.696223040 0.957066220 H8 H -0.346969710 0.938191670 0.783887250 H9 H -0.205721710 0.935205110 0.625342110 H10 H -0.440556430 1.056003660 0.860174410 H11 H -0.446527450 0.823299750 0.866146010 H12 H 0.031612130 0.931912360 0.450008530 H13 H -0.462944750 1.186273760 0.944564860 H14 H -0.475447100 0.696223910 0.957066100 O1 O 0.404642530 0.929947710 0.345357620 O2 O -0.244931190 1.264030630 0.994930720 O3 O -0.261341870 0.620378440 1.011340570 N1 N 0.422953960 0.932311550 0.471587940 N2 N -0.039635400 1.170242880 0.934176800 N3 N -0.051351830 0.711870240 0.945892560 N4 N 0.133871090 0.932311480 0.471587170 N5 N -0.328717980 1.170243100 0.934175610 N6 N -0.340434690 0.711870250 0.945891400 #END data_T2_00297 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 13.1819 _cell_length_b 11.963 _cell_length_c 22.8945 _cell_angle_alpha 90.0 _cell_angle_beta 139.9797 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506304640 0.380288470 0.071747140 C2 C 0.581795800 0.397786610 0.165028010 C3 C 0.623736950 0.500153990 0.207875600 C4 C 0.691246240 0.498388930 0.293021020 C5 C 0.804714360 0.540597610 0.431712770 C6 C 0.615098540 0.300336070 0.086607990 C7 C 0.685070640 0.320747380 0.063511590 C8 C 0.780599950 0.237002400 0.082689710 C9 C 0.945756050 0.127913610 0.099625040 C10 C 0.353073270 0.316026730 0.015036960 C11 C 0.202718450 0.349653480 -0.068220080 C12 C 0.077868160 0.279133140 -0.109212620 C13 C -0.163706370 0.194454590 -0.203324520 C14 C 0.551747070 0.194990630 0.146968340 C15 C 0.606520860 0.296965760 0.205955770 C16 C 0.674031220 0.295071100 0.291128330 C17 C 0.716028720 0.397333730 0.334043950 C18 C 0.639824020 0.199514600 0.127536120 C19 C 0.735365540 0.115662470 0.146765360 C20 C 0.805382960 0.135946960 0.123712870 C21 C 0.377798560 0.215205220 0.055965090 C22 C 0.253013340 0.144569650 0.015033220 C23 C 0.102650480 0.178078120 -0.068189830 H1 H 0.487102950 0.458602140 0.039959520 H2 H 0.604624600 0.578016260 0.176258850 H3 H 0.665968570 0.398613040 0.031901310 H4 H 0.183628700 0.427522990 -0.099822890 H5 H 0.745476080 0.665773450 0.344981270 H6 H 0.874586530 0.287955780 0.040945480 H7 H -0.141113170 0.348888520 -0.236386990 H8 H 0.570955500 0.116680570 0.178761500 H9 H 0.693109870 0.217204170 0.322729780 H10 H 0.754454320 0.037798840 0.178373120 H11 H 0.272114620 0.066709450 0.046648330 H12 H 0.817355820 0.372672160 0.463964760 H13 H 0.946464160 -0.005146950 0.159927160 H14 H -0.069232960 0.055785810 -0.117404350 O1 O 0.860531980 0.591809570 0.496975760 O2 O 1.030094290 0.095565600 0.097634870 O3 O -0.303957510 0.175604390 -0.266615440 N1 N 0.745734810 0.583185060 0.353356130 N2 N 0.866521410 0.229786060 0.068977380 N3 N -0.083538250 0.286764660 -0.190447510 N4 N 0.784446940 0.425328700 0.417437190 N5 N 0.905234510 0.071929870 0.133059010 N6 N -0.044825570 0.128908340 -0.126365970 #END data_T2_00298 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.0054 _cell_length_b 16.4644 _cell_length_c 24.7479 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323758930 0.569380150 0.111673380 C2 C 0.261641500 0.564710250 0.162418550 C3 C 0.252026550 0.625200130 0.201323110 C4 C 0.191740450 0.609165460 0.244707630 C5 C 0.102611680 0.612977210 0.322831870 C6 C 0.391095940 0.496322860 0.114141850 C7 C 0.490363040 0.499294610 0.112450780 C8 C 0.538979230 0.425728440 0.115224480 C9 C 0.650827880 0.323367860 0.118392940 C10 C 0.256881290 0.553998270 0.063888830 C11 C 0.243265850 0.605480920 0.019954710 C12 C 0.178967020 0.580441180 -0.019521770 C13 C 0.082416610 0.567642390 -0.094328010 C14 C 0.233607560 0.433220040 0.119620480 C15 C 0.212590080 0.490625370 0.166742460 C16 C 0.152249350 0.474501680 0.210118660 C17 C 0.142574930 0.534908370 0.249041610 C18 C 0.342044300 0.422237470 0.118465870 C19 C 0.390584710 0.348594630 0.121246510 C20 C 0.489813840 0.351471100 0.119558570 C21 C 0.207829480 0.479912890 0.068212830 C22 C 0.143488270 0.454781690 0.028750420 C23 C 0.129801600 0.506184250 -0.015187830 H1 H 0.361858640 0.626925610 0.108316600 H2 H 0.289904850 0.682417990 0.197978430 H3 H 0.528241930 0.556512760 0.109110360 H4 H 0.281145750 0.662699300 0.016619250 H5 H 0.188788350 0.711229040 0.299039000 H6 H 0.690681070 0.446090590 0.111868980 H7 H 0.170288930 0.669730790 -0.082865670 H8 H 0.195506580 0.375675680 0.122980880 H9 H 0.114361620 0.417286970 0.213453060 H10 H 0.352697590 0.291380190 0.124585080 H11 H 0.105602510 0.397567170 0.032093820 H12 H 0.046188320 0.495853130 0.311609440 H13 H 0.548081510 0.230714140 0.124438210 H14 H 0.027690350 0.454353890 -0.070295790 O1 O 0.066967000 0.635585800 0.364777910 O2 O 0.726169090 0.287343360 0.118935860 O3 O 0.042661010 0.581084410 -0.136830390 N1 N 0.166299230 0.654934210 0.289678200 N2 N 0.635763060 0.406928140 0.114609870 N3 N 0.149020980 0.616105040 -0.067549390 N4 N 0.089498730 0.538938690 0.296448180 N5 N 0.558962660 0.290932550 0.121380200 N6 N 0.072220280 0.500109440 -0.060779140 #END data_T2_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 20.7318 _cell_length_b 7.9582 _cell_length_c 17.3031 _cell_angle_alpha 90.0 _cell_angle_beta 61.7682 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696109400 0.025721550 0.949668150 C2 C 0.704595390 0.031091070 0.856942830 C3 C 0.698896600 -0.105520030 0.810315780 C4 C 0.708428160 -0.074452360 0.726434720 C5 C 0.719385780 -0.090332220 0.587875510 C6 C 0.766800060 0.099084320 0.942896350 C7 C 0.813426600 0.019649780 0.968549850 C8 C 0.875288950 0.107916870 0.956973760 C9 C 0.982814900 0.197604740 0.951866560 C10 C 0.635445250 0.151033320 1.003869630 C11 C 0.571609990 0.115264160 1.080771120 C12 C 0.522981630 0.247201520 1.120450510 C13 C 0.426585390 0.417484920 1.209936610 C14 C 0.723195030 0.324090230 0.883420700 C15 C 0.719332650 0.193433910 0.820897680 C16 C 0.728874180 0.224706750 0.736994950 C17 C 0.723199630 0.088267880 0.690305770 C18 C 0.781537540 0.261428130 0.906850890 C19 C 0.843404490 0.349879920 0.895228110 C20 C 0.890060680 0.270637340 0.920844600 C21 C 0.650182620 0.313377250 0.967824170 C22 C 0.601587870 0.445492440 1.007449780 C23 C 0.537753050 0.409921470 1.084321670 H1 H 0.684663060 -0.100379330 0.977663250 H2 H 0.687508060 -0.230892660 0.838161190 H3 H 0.802041320 -0.105728010 0.996388950 H4 H 0.560228730 -0.010119720 1.108602930 H5 H 0.697140180 -0.303896580 0.668043160 H6 H 0.938305950 -0.040282830 1.001286320 H7 H 0.429077050 0.161003100 1.237531110 H8 H 0.734642830 0.450186640 0.855420090 H9 H 0.740249000 0.350091270 0.709163930 H10 H 0.854782520 0.475259390 0.867390910 H11 H 0.612970150 0.570866220 0.979605480 H12 H 0.739983660 0.168058480 0.563254200 H13 H 0.981149040 0.431673980 0.896499170 H14 H 0.471921330 0.632959350 1.132743120 O1 O 0.721358100 -0.144031140 0.521334410 O2 O 1.038108470 0.202216310 0.959037000 O3 O 0.369267680 0.466585230 1.269321000 N1 N 0.706442150 -0.179314120 0.663316210 N2 N 0.932030880 0.067257100 0.975015370 N3 N 0.455718970 0.255547500 1.196008970 N4 N 0.729516370 0.074868010 0.606879930 N5 N 0.955105430 0.321438920 0.918578550 N6 N 0.478793320 0.509729660 1.139572220 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.1964 _cell_length_b 17.4645 _cell_length_c 18.6862 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053657960 0.758865250 0.076034120 C2 C 0.089358590 0.784340330 0.002558190 C3 C 0.038364440 0.825783240 -0.047901660 C4 C 0.083639850 0.843464270 -0.111827340 C5 C 0.125162500 0.886459320 -0.223940880 C6 C 0.065708040 0.671864270 0.078448920 C7 C -0.005181380 0.618705240 0.091807640 C8 C 0.020198920 0.541765870 0.091722320 C9 C 0.025006600 0.410142310 0.097437190 C10 C 0.123049000 0.791485140 0.130739050 C11 C 0.100379790 0.838933370 0.188047180 C12 C 0.173991790 0.862630650 0.231917410 C13 C 0.267816370 0.916744510 0.318753360 C14 C 0.224950230 0.716584290 0.052106830 C15 C 0.182558930 0.761335190 -0.010460540 C16 C 0.227946310 0.778987810 -0.074383660 C17 C 0.177056870 0.820405720 -0.124876340 C18 C 0.158908900 0.648858910 0.065430020 C19 C 0.184402470 0.571909400 0.065325230 C20 C 0.113616040 0.518707050 0.078673180 C21 C 0.216249990 0.768479900 0.117720170 C22 C 0.289962510 0.792137610 0.161564910 C23 C 0.267408620 0.839572150 0.218868480 H1 H -0.018735130 0.776734820 0.086143950 H2 H -0.033611870 0.843554430 -0.037840740 H3 H -0.077159260 0.636475800 0.101863060 H4 H 0.028399930 0.856702930 0.198096230 H5 H -0.009115680 0.907332140 -0.180679540 H6 H -0.100806690 0.471263480 0.113550220 H7 H 0.121485650 0.935067540 0.316149150 H8 H 0.297342540 0.698715730 0.041992180 H9 H 0.299928850 0.761225200 -0.084432100 H10 H 0.256383460 0.554146130 0.055271400 H11 H 0.361941570 0.774372970 0.151504910 H12 H 0.261831810 0.840452840 -0.218527180 H13 H 0.170141150 0.404383690 0.075704200 H14 H 0.392433040 0.868186820 0.278302400 O1 O 0.122298870 0.916569600 -0.282250560 O2 O 0.001871290 0.343823060 0.104209310 O3 O 0.293838050 0.953005580 0.370302570 N1 N 0.054235310 0.883108160 -0.172368220 N2 N -0.031533790 0.475214940 0.102839910 N3 N 0.176389850 0.909028680 0.292360040 N4 N 0.200160220 0.847088850 -0.192751760 N5 N 0.114391030 0.439195500 0.082455900 N6 N 0.322314900 0.873009400 0.271976110 #END data_T2_00301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.5018 _cell_length_b 8.6344 _cell_length_c 28.6165 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924349940 0.263168370 0.344389860 C2 C 0.891064020 0.237303790 0.391589450 C3 C 0.851405870 0.112406930 0.403336280 C4 C 0.825617060 0.110029140 0.448297590 C5 C 0.771951700 0.052160670 0.516776300 C6 C 0.901646050 0.422084170 0.327250150 C7 C 0.870878570 0.452598320 0.284885770 C8 C 0.853990230 0.605667220 0.275723040 C9 C 0.816760280 0.834673250 0.244312840 C10 C 0.997239730 0.279192040 0.354736040 C11 C 1.046848100 0.189515370 0.335497940 C12 C 1.110353370 0.222354750 0.349469940 C13 C 1.221496490 0.229460900 0.360759240 C14 C 0.949050620 0.481175090 0.403475240 C15 C 0.904503780 0.355921550 0.423737810 C16 C 0.878744030 0.353691100 0.468730410 C17 C 0.839088080 0.228922590 0.480520700 C18 C 0.915085790 0.540702770 0.359398720 C19 C 0.898216940 0.693884850 0.350280660 C20 C 0.867461110 0.724561150 0.307946190 C21 C 1.010679550 0.397810570 0.386884670 C22 C 1.074186220 0.430800780 0.400892390 C23 C 1.123824420 0.341247950 0.381692980 H1 H 0.913909020 0.171031200 0.319419760 H2 H 0.841033260 0.020794340 0.378507360 H3 H 0.860501260 0.360984380 0.260058300 H4 H 1.036465190 0.097900170 0.310672030 H5 H 0.766338300 -0.093219660 0.457976150 H6 H 0.807366880 0.623174420 0.208533150 H7 H 1.177894440 0.069082860 0.315148400 H8 H 0.959488130 0.573308920 0.428447190 H9 H 0.889130520 0.445296930 0.493558650 H10 H 0.908598810 0.785489420 0.375110300 H11 H 1.084562540 0.522404820 0.425723460 H12 H 0.805409600 0.251619940 0.551436420 H13 H 0.846439310 0.968015460 0.301992800 H14 H 1.216965880 0.413924980 0.408607960 O1 O 0.738596510 -0.012624750 0.545695260 O2 O 0.792492080 0.928313960 0.218066080 O3 O 1.279152720 0.200539300 0.358102610 N1 N 0.785105090 0.005266270 0.471088580 N2 N 0.823474100 0.675368200 0.237766040 N3 N 1.170060050 0.157113680 0.337480680 N4 N 0.806147950 0.190987380 0.521423670 N5 N 0.844516570 0.861089370 0.288101260 N6 N 1.191102700 0.342834800 0.387815980 #END data_T2_00302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.9809 _cell_length_b 14.0595 _cell_length_c 9.7064 _cell_angle_alpha 90.0 _cell_angle_beta 63.6144 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156122500 0.645678240 0.748396210 C2 C 0.183340910 0.705083520 0.788380400 C3 C 0.222274580 0.688249590 0.737491430 C4 C 0.242153420 0.750794780 0.786984040 C5 C 0.287162000 0.831562070 0.834528060 C6 C 0.123705450 0.613965300 0.901778090 C7 C 0.112485060 0.520492650 0.946275500 C8 C 0.082196330 0.506386050 1.091166730 C9 C 0.034617970 0.445693290 1.314753820 C10 C 0.138128040 0.714573290 0.677135950 C11 C 0.139048490 0.705716820 0.532721070 C12 C 0.120906750 0.776250050 0.488649540 C13 C 0.095748710 0.871770820 0.363486030 C14 C 0.122207060 0.786910390 0.926978390 C15 C 0.164887440 0.781928060 0.885547080 C16 C 0.184737830 0.844561660 0.935141410 C17 C 0.223657050 0.827818010 0.884376530 C18 C 0.105251860 0.690810260 0.998945560 C19 C 0.074947990 0.676806420 1.143927530 C20 C 0.063699910 0.583409290 1.188559810 C21 C 0.119674470 0.791418410 0.774303310 C22 C 0.101511580 0.862029580 0.730372260 C23 C 0.102410420 0.853273130 0.586041760 H1 H 0.170457140 0.585990120 0.672923760 H2 H 0.236525150 0.628905500 0.662437380 H3 H 0.126737480 0.461147890 0.871226720 H4 H 0.153302980 0.646370970 0.457678770 H5 H 0.301479870 0.710123580 0.693553550 H6 H 0.070272680 0.356860490 1.133194500 H7 H 0.126246500 0.746942320 0.262306510 H8 H 0.107874490 0.846599190 1.002453030 H9 H 0.170485080 0.903913220 1.010172490 H10 H 0.060697040 0.736157290 1.218963840 H11 H 0.087262490 0.921379200 0.805415550 H12 H 0.247832910 0.933522390 0.976031820 H13 H 0.016624980 0.580259090 1.415672300 H14 H 0.072598790 0.970340190 0.544786360 O1 O 0.317124390 0.854897250 0.833891520 O2 O 0.013446110 0.390910590 1.411322980 O3 O 0.086968500 0.903262260 0.267464510 N1 N 0.280347020 0.754849940 0.758900650 N2 N 0.064082630 0.424411850 1.170143830 N3 N 0.116429150 0.789270830 0.355551910 N4 N 0.251454200 0.875166430 0.911035490 N5 N 0.035189920 0.544728290 1.322279260 N6 N 0.087536450 0.909587530 0.507687100 #END data_T2_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 14.9947 _cell_length_b 12.4989 _cell_length_c 19.0209 _cell_angle_alpha 90.0 _cell_angle_beta 109.024 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760251800 0.042186360 0.869989830 C2 C 0.740888690 -0.035326740 0.925552590 C3 C 0.792652860 -0.126908100 0.954475800 C4 C 0.763583470 -0.187125780 1.004575500 C5 C 0.745213290 -0.311976050 1.087785500 C6 C 0.669172770 0.047480130 0.803597050 C7 C 0.660615430 0.025528890 0.729947580 C8 C 0.571213660 0.034969360 0.677453390 C9 C 0.441506300 0.038688800 0.571326400 C10 C 0.772352150 0.152608310 0.906585350 C11 C 0.850567710 0.219033030 0.919560380 C12 C 0.847963340 0.316865050 0.953716980 C13 C 0.878450290 0.483715960 1.007515800 C14 C 0.616434180 0.098034570 0.907658460 C15 C 0.662637400 -0.004939480 0.946048080 C16 C 0.633479310 -0.065096580 0.996166440 C17 C 0.685150300 -0.156667870 1.025118680 C18 C 0.590920890 0.077867440 0.824092610 C19 C 0.501440260 0.087340870 0.771638780 C20 C 0.492780140 0.065427130 0.697996460 C21 C 0.694100320 0.182995720 0.927081030 C22 C 0.691393280 0.280844610 0.961251170 C23 C 0.769530360 0.347322960 0.974260120 H1 H 0.821032850 0.018579930 0.854071070 H2 H 0.853091510 -0.150366050 0.938649590 H3 H 0.721052490 0.002062770 0.714121880 H4 H 0.911002740 0.195557390 0.903734970 H5 H 0.854153000 -0.323858670 1.041182520 H6 H 0.576110600 -0.002813320 0.568362110 H7 H 0.976137000 0.404588240 0.967706070 H8 H 0.555652930 0.121634240 0.923579170 H9 H 0.573049840 -0.041618380 1.011998310 H10 H 0.441009170 0.110811080 0.787471090 H11 H 0.630959840 0.304305560 0.977083440 H12 H 0.626664630 -0.235518580 1.100766160 H13 H 0.348622110 0.085529080 0.627945030 H14 H 0.748647590 0.492929400 1.027288270 O1 O 0.756725450 -0.389332230 1.128064660 O2 O 0.391537420 0.032352260 0.507045460 O3 O 0.916949430 0.567438540 1.031564840 N1 N 0.798308730 -0.280865280 1.043162700 N2 N 0.538229060 0.019421020 0.600894570 N3 N 0.912393550 0.400510620 0.974411910 N4 N 0.675789820 -0.233287510 1.075252810 N5 N 0.415709920 0.066998110 0.632984680 N6 N 0.789874470 0.448087960 1.006502210 #END data_T2_00304 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 23.7859 _cell_length_b 54.4622 _cell_length_c 7.2962 _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 0.595026000 0.451774280 0.541206270 C2 C 0.544442930 0.435130650 0.577638890 C3 C 0.502219690 0.429386010 0.452739020 C4 C 0.459621950 0.413829050 0.512621210 C5 C 0.381156780 0.389404330 0.542474450 C6 C 0.592992340 0.471888490 0.687387850 C7 C 0.591593700 0.497060060 0.654794710 C8 C 0.589836170 0.512425290 0.807005290 C9 C 0.586750460 0.545067140 1.007244720 C10 C 0.647209860 0.436363880 0.583417460 C11 C 0.691387680 0.431656560 0.463378010 C12 C 0.735214490 0.417134160 0.528114610 C13 C 0.816256930 0.394614460 0.566910170 C14 C 0.594384440 0.434317660 0.869982150 C15 C 0.544093970 0.425632500 0.756526220 C16 C 0.501509700 0.410065480 0.816619590 C17 C 0.459272160 0.404308800 0.691924370 C18 C 0.592643290 0.462390290 0.866276390 C19 C 0.590883620 0.477739300 1.018679020 C20 C 0.589486280 0.502905090 0.986309000 C21 C 0.646860840 0.426865640 0.762306020 C22 C 0.690677570 0.412335950 0.827260440 C23 C 0.734864740 0.407613920 0.707417390 H1 H 0.595295220 0.459151670 0.402256100 H2 H 0.502494770 0.436720420 0.314579660 H3 H 0.591864340 0.504394510 0.516635400 H4 H 0.691653140 0.438991160 0.325218890 H5 H 0.399709530 0.407742980 0.296230760 H6 H 0.587936980 0.550252650 0.721728980 H7 H 0.798038430 0.412509750 0.318592630 H8 H 0.594111490 0.426939810 1.008930930 H9 H 0.501245470 0.402728760 0.954772320 H10 H 0.590615020 0.470402630 1.156831830 H11 H 0.690403930 0.404999540 0.965414040 H12 H 0.398694860 0.380130370 0.816283250 H13 H 0.586923550 0.522640210 1.241782300 H14 H 0.797024350 0.384897560 0.838646820 O1 O 0.337922390 0.378544820 0.509451840 O2 O 0.585153570 0.565721810 1.068315930 O3 O 0.861103020 0.384803450 0.538815920 N1 N 0.412113120 0.404544340 0.425860010 N2 N 0.588170200 0.537845810 0.823864970 N3 N 0.784703330 0.409010190 0.446797890 N4 N 0.411566770 0.389672940 0.705945930 N5 N 0.587623470 0.522974430 1.103951090 N6 N 0.784156690 0.394138730 0.726884090 #END data_T2_00305 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 15.8978 _cell_length_b 7.3635 _cell_length_c 35.9542 _cell_angle_alpha 90.0 _cell_angle_beta 39.9403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674636520 0.269185110 0.327626220 C2 C 0.758265150 0.244053550 0.264345560 C3 C 0.835115780 0.376738500 0.221437080 C4 C 0.904260270 0.326655250 0.166267390 C5 C 1.035222570 0.314031330 0.069797760 C6 C 0.535016610 0.215557560 0.364064830 C7 C 0.424100790 0.324286220 0.405021410 C8 C 0.305439010 0.250230210 0.433738630 C9 C 0.089805790 0.193358040 0.492087810 C10 C 0.721250330 0.125539540 0.339564330 C11 C 0.766977980 0.158583810 0.359896720 C12 C 0.805007770 0.008829170 0.367979720 C13 C 0.878570060 -0.187751000 0.388243220 C14 C 0.660907990 -0.056029210 0.305831480 C15 C 0.750795340 0.067103990 0.252487130 C16 C 0.819921420 0.016799670 0.197315290 C17 C 0.896773190 0.149294300 0.154381350 C18 C 0.527546660 0.038606980 0.352206300 C19 C 0.408906440 -0.035656310 0.380899260 C20 C 0.297951630 0.072869060 0.421852610 C21 C 0.713780570 -0.051411250 0.327705740 C22 C 0.751783430 -0.201356640 0.335774770 C23 C 0.797520730 -0.168531440 0.356093730 H1 H 0.680440420 0.406631420 0.336835470 H2 H 0.840889430 0.513390870 0.230597440 H3 H 0.429875460 0.460943770 0.414178710 H4 H 0.772753340 0.295247620 0.369050580 H5 H 1.015032720 0.553710110 0.107900420 H6 H 0.149499750 0.443226670 0.494512190 H7 H 0.871636460 0.094331950 0.399427980 H8 H 0.655107700 -0.193471540 0.296618790 H9 H 0.814157800 -0.119867050 0.188158520 H10 H 0.403143760 -0.172317920 0.371739500 H11 H 0.746020750 -0.338012320 0.326611860 H12 H 0.993317150 0.039291030 0.073425950 H13 H 0.127782760 -0.071193990 0.460038920 H14 H 0.849918170 -0.420087850 0.364954720 O1 O 1.109611830 0.356031970 0.019805930 O2 O -0.027210350 0.210911020 0.527599740 O3 O 0.921282420 -0.247334600 0.402705580 N1 N 0.988291400 0.422747580 0.114555480 N2 N 0.178686740 0.319412210 0.476180730 N3 N 0.854120610 -0.006941670 0.387258090 N4 N 0.976596000 0.145695480 0.095988570 N5 N 0.166991320 0.042360450 0.457613570 N6 N 0.842425480 -0.283993860 0.368690890 #END data_T2_00306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.6251 _cell_length_b 13.6469 _cell_length_c 12.5726 _cell_angle_alpha 90.0 _cell_angle_beta 139.5418 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180168330 0.230922800 0.815625340 C2 C 0.165732680 0.280343640 0.673258650 C3 C 0.194059060 0.341365470 0.686407550 C4 C 0.174310300 0.379252570 0.541664190 C5 C 0.158848340 0.459298730 0.343457330 C6 C 0.143866510 0.263206550 0.802816810 C7 C 0.153801190 0.309829190 0.924925230 C8 C 0.115656850 0.333302150 0.889167990 C9 C 0.066247930 0.386732740 0.892106200 C10 C 0.172414250 0.121032480 0.778710800 C11 C 0.206357630 0.048114480 0.880518930 C12 C 0.192229110 -0.047979560 0.824451170 C13 C 0.187144060 -0.215219690 0.789899540 C14 C 0.094632130 0.189724810 0.534727220 C15 C 0.119192340 0.257927610 0.520421840 C16 C 0.099389820 0.295768460 0.375516910 C17 C 0.127661800 0.356784410 0.388472020 C18 C 0.097325850 0.240790520 0.649978990 C19 C 0.059130990 0.264231810 0.614031180 C20 C 0.069008170 0.310834210 0.735975520 C21 C 0.125873580 0.098616340 0.625872820 C22 C 0.111687920 0.002517480 0.569626700 C23 C 0.145580690 -0.070447740 0.671259380 H1 H 0.216318220 0.248336840 0.934337940 H2 H 0.230003720 0.358667040 0.804447870 H3 H 0.189745500 0.327137830 1.042961220 H4 H 0.242301500 0.065431470 0.998550160 H5 H 0.224686160 0.470842150 0.593647370 H6 H 0.139910750 0.404398510 1.095942750 H7 H 0.250592590 -0.146676160 1.002352930 H8 H 0.058482280 0.172315920 0.416009890 H9 H 0.063447560 0.278446140 0.257482310 H10 H 0.023188360 0.246916420 0.495992340 H11 H 0.075744710 -0.014789590 0.451583300 H12 H 0.089386370 0.405675560 0.149327290 H13 H 0.004610850 0.339230210 0.651624110 H14 H 0.115292430 -0.211843010 0.558034100 O1 O 0.163190160 0.509706460 0.276299670 O2 O 0.051843720 0.422426240 0.936038070 O3 O 0.197218260 -0.301369640 0.813104650 N1 N 0.192203070 0.441069080 0.510761980 N2 N 0.112904710 0.378931390 0.980593480 N3 N 0.216430600 -0.136535850 0.893073960 N4 N 0.119334350 0.405971940 0.271463530 N5 N 0.040035910 0.343834890 0.741294590 N6 N 0.143561780 -0.171632670 0.653774840 #END data_T2_00307 loop_ _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 17.5269 _cell_length_b 7.0526 _cell_length_c 21.8939 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430100420 0.952364920 0.532513070 C2 C 0.510263400 0.988562160 0.507467110 C3 C 0.562195020 0.850481510 0.489185880 C4 C 0.632526330 0.912625550 0.467579850 C5 C 0.754308320 0.939896910 0.429165720 C6 C 0.426939020 1.049789890 0.594885220 C7 C 0.408800360 0.963199550 0.650131060 C8 C 0.409037990 1.076852790 0.702065330 C9 C 0.401450430 1.199185570 0.799366680 C10 C 0.375456880 1.062375220 0.491134700 C11 C 0.314049970 0.986353800 0.459123320 C12 C 0.271013740 1.110573310 0.423775630 C13 C 0.183563440 1.252405660 0.359987520 C14 C 0.462804450 1.308629820 0.526597540 C15 C 0.528057540 1.182406340 0.504248480 C16 C 0.598390880 1.244786290 0.482638690 C17 C 0.650361870 1.106920370 0.464353680 C18 C 0.444733360 1.243635290 0.591666630 C19 C 0.444996740 1.357508380 0.643583750 C20 C 0.426873670 1.271147990 0.698839340 C21 C 0.393251220 1.256220740 0.487916010 C22 C 0.350246160 1.380660440 0.452576200 C23 C 0.288849170 1.304867750 0.420549450 H1 H 0.416281460 0.801796310 0.535012900 H2 H 0.548445770 0.700777140 0.491667690 H3 H 0.395056890 0.813492060 0.652613860 H4 H 0.300313180 0.836642600 0.461607480 H5 H 0.702428680 0.674235620 0.442326140 H6 H 0.379378680 0.911619060 0.781244830 H7 H 0.179920330 0.960331640 0.378986370 H8 H 0.476628520 1.459195430 0.524097250 H9 H 0.612127240 1.394496670 0.480148700 H10 H 0.458738760 1.507215720 0.641094750 H11 H 0.363994630 1.530364520 0.450088830 H12 H 0.754159220 1.237769930 0.432969000 H13 H 0.431107500 1.475154690 0.771887920 H14 H 0.231649900 1.523867110 0.369630280 O1 O 0.816635600 0.901309220 0.408842820 O2 O 0.392321820 1.213101810 0.853988720 O3 O 0.130354060 1.277076940 0.325644010 N1 N 0.696146240 0.815528640 0.446101710 N2 N 0.393980600 1.037568140 0.763122910 N3 N 0.207396810 1.083143230 0.386873400 N4 N 0.724006730 1.119032790 0.441062170 N5 N 0.421841580 1.341072170 0.758083500 N6 N 0.235257720 1.386647560 0.381833810 #END data_T2_00308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8336 _cell_length_b 24.0684 _cell_length_c 12.3904 _cell_angle_alpha 90.0 _cell_angle_beta 135.7612 _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 0.251584010 1.070743600 0.241382700 C2 C 0.286224670 1.111064880 0.202717540 C3 C 0.321102060 1.096507360 0.149735970 C4 C 0.349137170 1.139539140 0.121021560 C5 C 0.403885280 1.193816160 0.057459040 C6 C 0.299431770 1.082796060 0.409004120 C7 C 0.345428780 1.044464150 0.529531470 C8 C 0.384576330 1.063716160 0.674356060 C9 C 0.459820420 1.074104630 0.931049460 C10 C 0.160740180 1.088435420 0.141931270 C11 C 0.090117710 1.054852160 0.037847080 C12 C 0.012618330 1.078854940 -0.042002860 C13 C -0.127420070 1.098012540 -0.199972710 C14 C 0.239382810 1.173202140 0.284554750 C15 C 0.279585870 1.166812640 0.226207500 C16 C 0.307597980 1.209905770 0.197517590 C17 C 0.342482900 1.195416520 0.144566010 C18 C 0.292793060 1.138544200 0.432494410 C19 C 0.331924610 1.157863790 0.577313480 C20 C 0.377922300 1.119593630 0.697901020 C21 C 0.154101350 1.144183590 0.165421330 C22 C 0.076613750 1.168251160 0.085629160 C23 C 0.005964010 1.134732180 -0.018458500 H1 H 0.256742520 1.027442410 0.223136840 H2 H 0.326220120 1.053452220 0.131583570 H3 H 0.350552460 1.001409950 0.511382370 H4 H 0.095248140 1.011798970 0.019702350 H5 H 0.400148810 1.106711820 0.040677480 H6 H 0.451350150 0.997114320 0.840447530 H7 H -0.086260870 1.019006330 -0.195017810 H8 H 0.234228070 1.216504340 0.302800210 H9 H 0.302461760 1.252959710 0.215647640 H10 H 0.326793950 1.200918640 0.595446840 H11 H 0.071489880 1.211306980 0.103767600 H12 H 0.380848940 1.268779080 0.108966200 H13 H 0.432049080 1.159181310 0.908736620 H14 H -0.105560580 1.181073370 -0.126726540 O1 O 0.435956120 1.208361100 0.015856350 O2 O 0.503197080 1.064410640 1.066296640 O3 O -0.202917700 1.093166330 -0.293729620 N1 N 0.386316880 1.139852560 0.068578280 N2 N 0.434220030 1.037338470 0.816677090 N3 N -0.068648390 1.057810850 -0.151841100 N4 N 0.375922340 1.227137510 0.105356570 N5 N 0.423825990 1.124623520 0.853455810 N6 N -0.079042680 1.145096000 -0.115062810 #END data_T2_00309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3537 _cell_length_b 9.3063 _cell_length_c 24.4527 _cell_angle_alpha 90.0 _cell_angle_beta 53.3635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156290790 0.385903880 0.821239690 C2 C 0.276576200 0.422744540 0.746581060 C3 C 0.263933190 0.519287490 0.706871820 C4 C 0.386525050 0.537974430 0.639739780 C5 C 0.553733050 0.606436850 0.527804340 C6 C 0.135937320 0.222922330 0.823967170 C7 C 0.005010550 0.151399500 0.849335630 C8 C 0.009293520 0.001985900 0.847301960 C9 C -0.041843270 -0.239776090 0.855515520 C10 C 0.220893150 0.417321390 0.859829300 C11 C 0.161433610 0.509301840 0.915333510 C12 C 0.237206610 0.523440590 0.943438620 C13 C 0.318016160 0.583535170 1.007273130 C14 C 0.396886770 0.247370490 0.772476440 C15 C 0.407484630 0.347368330 0.720049060 C16 C 0.530218520 0.365962380 0.652902020 C17 C 0.517737880 0.462423080 0.613146070 C18 C 0.266846560 0.147545510 0.797434920 C19 C 0.271298800 -0.001927060 0.795365130 C20 C 0.140506500 -0.073565930 0.820708120 C21 C 0.351802580 0.341944720 0.833297040 C22 C 0.427720220 0.355975860 0.861363320 C23 C 0.368419150 0.447889410 0.916845020 H1 H 0.054610190 0.444452990 0.841846090 H2 H 0.162832170 0.577507270 0.727368090 H3 H -0.096088380 0.209618960 0.869827060 H4 H 0.060336740 0.567520520 0.935819390 H5 H 0.340029780 0.691515730 0.589106160 H6 H -0.205224820 -0.083194040 0.889133040 H7 H 0.124243580 0.670565930 1.028051980 H8 H 0.498570640 0.188823750 0.751865670 H9 H 0.631321400 0.307755390 0.632416090 H10 H 0.372403710 -0.060134440 0.774874470 H11 H 0.528826950 0.297766960 0.840867290 H12 H 0.720600680 0.472385860 0.511973380 H13 H 0.175345040 -0.302325010 0.812001700 H14 H 0.504813040 0.451433470 0.950920060 O1 O 0.609841020 0.665105250 0.473332910 O2 O -0.106318060 -0.352424650 0.867405840 O3 O 0.326425990 0.637601340 1.049859910 N1 N 0.411439470 0.623822910 0.587231360 N2 N -0.098579540 -0.100829600 0.867863200 N3 N 0.209574230 0.604188170 0.997818630 N4 N 0.616404420 0.505805640 0.545689890 N5 N 0.106385630 -0.218847050 0.826321330 N6 N 0.414539710 0.486170930 0.956276780 #END data_T2_00310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0596 _cell_length_b 12.5371 _cell_length_c 24.9503 _cell_angle_alpha 90.0 _cell_angle_beta 80.2398 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342611180 0.555201530 0.115501180 C2 C 0.283297020 0.479270300 0.161359480 C3 C 0.206346660 0.388882350 0.155949690 C4 C 0.161578810 0.329988090 0.202790530 C5 C 0.064874850 0.207548740 0.266431670 C6 C 0.289172980 0.666253830 0.133087120 C7 C 0.217145550 0.733126700 0.103902060 C8 C 0.177317700 0.831530550 0.126960420 C9 C 0.089749740 0.999388100 0.146706030 C10 C 0.494570650 0.558411870 0.115621320 C11 C 0.595246970 0.534564200 0.071757350 C12 C 0.728162000 0.542216300 0.080134500 C13 C 0.959405830 0.542577320 0.072785790 C14 C 0.399918300 0.611261380 0.208455820 C15 C 0.314478080 0.509772660 0.211936150 C16 C 0.269772870 0.450927980 0.258829430 C17 C 0.192832400 0.360561280 0.253484780 C18 C 0.320354030 0.696756420 0.183664130 C19 C 0.280572300 0.795172790 0.206782920 C20 C 0.208570980 0.862103980 0.177654820 C21 C 0.525751880 0.588914340 0.166198360 C22 C 0.658673190 0.596610150 0.174637640 C23 C 0.759415610 0.572789430 0.130828630 H1 H 0.318388230 0.531506810 0.076216960 H2 H 0.182279750 0.365324580 0.116886630 H3 H 0.193069230 0.709565910 0.064840960 H4 H 0.571159460 0.511000250 0.032698480 H5 H 0.045443020 0.194955490 0.184088120 H6 H 0.068228450 0.919890520 0.074476340 H7 H 0.864383200 0.501657590 0.006808300 H8 H 0.424134610 0.634951570 0.247741780 H9 H 0.293868450 0.474483990 0.297888120 H10 H 0.304658620 0.818725900 0.245843530 H11 H 0.682748320 0.620160690 0.213700470 H12 H 0.136090840 0.283630160 0.331122250 H13 H 0.158878460 1.008566900 0.221509960 H14 H 0.955031160 0.590334600 0.153842190 O1 O 0.002842430 0.131491820 0.287578900 O2 O 0.032784060 1.083650920 0.143608100 O3 O 1.078476000 0.534316920 0.054733050 N1 N 0.084495260 0.237636300 0.211829920 N2 N 0.105791450 0.915724210 0.109304320 N3 N 0.850499800 0.524549640 0.046004020 N4 N 0.133315960 0.285394090 0.291018400 N5 N 0.154611320 0.963481850 0.188493000 N6 N 0.899320090 0.572307160 0.125192740 #END data_T2_00311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.4056 _cell_length_b 8.426 _cell_length_c 24.4002 _cell_angle_alpha 90.0 _cell_angle_beta 120.1342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149115260 0.456060840 0.595797070 C2 C 0.106338800 0.345106730 0.595439700 C3 C 0.066296670 0.387677370 0.609614470 C4 C 0.031071870 0.268804260 0.606574110 C5 C -0.036038410 0.119886400 0.608492480 C6 C 0.204434840 0.381969480 0.641299850 C7 C 0.246896010 0.455535930 0.694052660 C8 C 0.294193500 0.367669410 0.729592820 C9 C 0.379379540 0.275986670 0.802704760 C10 C 0.142438740 0.444697140 0.529688500 C11 C 0.132748670 0.570997530 0.488584070 C12 C 0.127877610 0.535876510 0.430243090 C13 C 0.116778730 0.541538330 0.330087660 C14 C 0.157698500 0.168838620 0.565154740 C15 C 0.111009020 0.188828940 0.578767120 C16 C 0.075796390 0.069787390 0.575700270 C17 C 0.035752900 0.112163150 0.589862750 C18 C 0.209105100 0.225690600 0.624627270 C19 C 0.256395740 0.137642530 0.660138110 C20 C 0.298874630 0.211027830 0.712881600 C21 C 0.147108940 0.288418200 0.513015800 C22 C 0.142248470 0.253105870 0.454669840 C23 C 0.132558630 0.379235770 0.413531730 H1 H 0.145486610 0.577446800 0.608748130 H2 H 0.062689160 0.508377790 0.622484790 H3 H 0.243287170 0.576232010 0.706926040 H4 H 0.129138460 0.691688640 0.501461210 H5 H -0.026819360 0.363320370 0.630358750 H6 H 0.353498670 0.506236450 0.808156600 H7 H 0.113076100 0.749338260 0.375476050 H8 H 0.161324930 0.047449150 0.552205210 H9 H 0.079402220 -0.050901820 0.562817800 H10 H 0.260000290 0.016949060 0.647258670 H11 H 0.145851950 0.132407310 0.441794290 H12 H -0.013242480 -0.091003070 0.581889080 H13 H 0.367076350 0.051913960 0.759686460 H14 H 0.126654170 0.295014940 0.327006900 O1 O -0.074391500 0.080900190 0.614165970 O2 O 0.425133230 0.268617500 0.847687020 O3 O 0.109347570 0.587911880 0.279388390 N1 N -0.012481330 0.269898140 0.617512780 N2 N 0.343260010 0.403571660 0.783827720 N3 N 0.118390430 0.630970840 0.379114840 N4 N -0.005169170 0.025212180 0.591408240 N5 N 0.350572080 0.158885210 0.757723470 N6 N 0.125702410 0.386284280 0.353010370 #END data_T2_00312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.34 _cell_length_b 9.6118 _cell_length_c 18.1736 _cell_angle_alpha 90.0 _cell_angle_beta 100.4536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846717280 0.809793010 0.660795420 C2 C 0.825843630 0.719406040 0.590363160 C3 C 0.899577620 0.696712150 0.542031240 C4 C 0.864862230 0.610625820 0.480750270 C5 C 0.848132780 0.479440360 0.373289790 C6 C 0.753868010 0.917382560 0.651062350 C7 C 0.767064750 1.061203210 0.653771080 C8 C 0.671798600 1.141662840 0.643550540 C9 C 0.543326840 1.317835260 0.630334080 C10 C 0.828490930 0.715452020 0.725235420 C11 C 0.904449240 0.689436350 0.790296960 C12 C 0.871963950 0.600010500 0.842440430 C13 C 0.859361760 0.462637530 0.944319970 C14 C 0.653758330 0.697010570 0.637788440 C15 C 0.720854440 0.658041040 0.577845180 C16 C 0.686015690 0.571887430 0.516567820 C17 C 0.759629010 0.549118070 0.468203170 C18 C 0.648878110 0.856017300 0.638544180 C19 C 0.553500620 0.936377040 0.628307270 C20 C 0.566565020 1.080155300 0.631003300 C21 C 0.723501020 0.654086520 0.712717280 C22 C 0.690886200 0.564611170 0.764833270 C23 C 0.766730950 0.538502860 0.829893420 H1 H 0.928267260 0.857456830 0.670516270 H2 H 0.980664180 0.744098190 0.551706370 H3 H 0.848151000 1.108589970 0.663440390 H4 H 0.985535010 0.736824480 0.799959470 H5 H 0.992471140 0.591786800 0.414808700 H6 H 0.713420980 1.359338680 0.650141170 H7 H 1.002757130 0.576387190 0.937580130 H8 H 0.572209080 0.649344670 0.628062710 H9 H 0.604934360 0.524487460 0.506907100 H10 H 0.472418960 0.888977850 0.618640840 H11 H 0.609803700 0.517213880 0.755160160 H12 H 0.687251720 0.413389230 0.378416820 H13 H 0.408201090 1.180941890 0.613750890 H14 H 0.697536610 0.397991900 0.901188950 O1 O 0.867950870 0.423978380 0.317411140 O2 O 0.501437190 1.432106060 0.626513790 O3 O 0.881465580 0.403739610 1.004039620 N1 N 0.916264480 0.566827010 0.422746460 N2 N 0.655244450 1.284784730 0.642862320 N3 N 0.925871480 0.552461660 0.911737540 N4 N 0.751881730 0.470746950 0.403146950 N5 N 0.490861560 1.188704780 0.623262310 N6 N 0.761488560 0.456381300 0.892137660 #END data_T2_00313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3844 _cell_length_b 28.4412 _cell_length_c 9.9281 _cell_angle_alpha 90.0 _cell_angle_beta 95.1201 _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 0.247753990 0.830529190 0.794085650 C2 C 0.286366550 0.863093900 0.906594050 C3 C 0.279901580 0.857111470 1.044475170 C4 C 0.319723770 0.890771370 1.130974390 C5 C 0.372996610 0.935593180 1.313058580 C6 C 0.189152900 0.861330780 0.697813090 C7 C 0.100920000 0.853869650 0.660110220 C8 C 0.058961700 0.886047710 0.570975940 C9 C -0.038686980 0.928129380 0.428915520 C10 C 0.324073210 0.815385160 0.715294100 C11 C 0.349308620 0.769292120 0.692338360 C12 C 0.420849550 0.762829120 0.617966320 C13 C 0.532677000 0.733595580 0.503157870 C14 C 0.330113830 0.901051450 0.702614370 C15 C 0.331178640 0.901465100 0.856824200 C16 C 0.371055360 0.935163630 0.943237000 C17 C 0.364640090 0.929231750 1.081088890 C18 C 0.233965180 0.899702260 0.648043000 C19 C 0.192074790 0.931922660 0.558871240 C20 C 0.103877880 0.924508260 0.521090340 C21 C 0.368885650 0.853756640 0.665524030 C22 C 0.440462730 0.847344730 0.591099830 C23 C 0.465765800 0.801289410 0.568080870 H1 H 0.212946460 0.800725380 0.832748110 H2 H 0.245298600 0.827473810 1.082906320 H3 H 0.066315060 0.824234110 0.698549310 H4 H 0.314701090 0.739659080 0.730786450 H5 H 0.300756910 0.873918900 1.337684910 H6 H -0.076137990 0.867082940 0.528239090 H7 H 0.446952090 0.688990860 0.596240510 H8 H 0.364921260 0.930856770 0.663960170 H9 H 0.405670120 0.964794840 0.904793670 H10 H 0.226687590 0.961555960 0.520435680 H11 H 0.475072700 0.876980580 0.552672580 H12 H 0.431032510 0.985469820 1.192996820 H13 H 0.054137600 0.978633430 0.383548060 H14 H 0.577226580 0.800541840 0.451549790 O1 O 0.390013710 0.949725680 1.427385650 O2 O -0.105009870 0.940743890 0.364219590 O3 O 0.582039210 0.706832680 0.453551250 N1 N 0.325846500 0.895522910 1.270892400 N2 N -0.026698780 0.889132540 0.513763280 N3 N 0.462572470 0.722548370 0.577334490 N4 N 0.396009420 0.955601100 1.192967190 N5 N 0.043463940 0.949210940 0.435838640 N6 N 0.532735490 0.782626750 0.499409780 #END data_T2_00314 loop_ _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 22.5523 _cell_length_b 23.1752 _cell_length_c 13.7734 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141241230 0.604229310 0.528927340 C2 C 0.202668210 0.618733370 0.569207990 C3 C 0.252934840 0.631234550 0.514492210 C4 C 0.304860420 0.643393030 0.565035840 C5 C 0.399977740 0.665971390 0.612363190 C6 C 0.124538040 0.545551880 0.571808670 C7 C 0.109100410 0.496498910 0.519279640 C8 C 0.095301150 0.447093290 0.572012510 C9 C 0.069114830 0.356059310 0.623378090 C10 C 0.098513800 0.647995150 0.573837420 C11 C 0.061212440 0.685096890 0.523014200 C12 C 0.025548610 0.721869720 0.577452200 C13 C -0.040987960 0.789888050 0.631965010 C14 C 0.144166580 0.603622990 0.716209290 C15 C 0.204259780 0.618403490 0.671108290 C16 C 0.256172460 0.630563540 0.721771000 C17 C 0.306455690 0.643062400 0.667173040 C18 C 0.126129680 0.545221910 0.673709620 C19 C 0.112338170 0.495827930 0.726560600 C20 C 0.096896500 0.446762490 0.674149920 C21 C 0.100105440 0.647665280 0.675738450 C22 C 0.064450170 0.684425780 0.730294000 C23 C 0.027143860 0.721539130 0.679589180 H1 H 0.140007020 0.604485500 0.449776910 H2 H 0.251700940 0.631493720 0.435793980 H3 H 0.107870940 0.496756580 0.440581190 H4 H 0.059988060 0.685352580 0.444315460 H5 H 0.375924250 0.661209120 0.465105730 H6 H 0.073012520 0.377485770 0.475190080 H7 H -0.027772070 0.774660630 0.483051050 H8 H 0.145404900 0.603366710 0.795359560 H9 H 0.257397310 0.630313330 0.800469710 H10 H 0.113567370 0.495576220 0.805259100 H11 H 0.065684220 0.684171860 0.808992350 H12 H 0.380551380 0.660250140 0.761345370 H13 H 0.077638240 0.376526730 0.771429920 H14 H -0.023145880 0.773700730 0.779290930 O1 O 0.452064130 0.678531350 0.610297220 O2 O 0.054202700 0.305881710 0.623542810 O3 O -0.078164470 0.827548340 0.633867170 N1 N 0.361768480 0.657322110 0.534056230 N2 N 0.078437390 0.391928830 0.543488750 N3 N -0.015847990 0.763425690 0.550842070 N4 N 0.364260400 0.656805680 0.693602750 N5 N 0.080929680 0.391412230 0.703035330 N6 N -0.013355760 0.762909260 0.710388790 #END data_T2_00315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 39.3526 _cell_length_b 12.4958 _cell_length_c 12.4803 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662403420 0.341665590 0.447898900 C2 C 0.675962310 0.451402050 0.481408570 C3 C 0.696669490 0.517666410 0.420000930 C4 C 0.706316450 0.614875800 0.465024760 C5 C 0.728957010 0.780772590 0.501661790 C6 C 0.674072480 0.263029910 0.534329700 C7 C 0.693194920 0.170867540 0.517434900 C8 C 0.701252790 0.109611980 0.606980330 C9 C 0.720956020 -0.016945280 0.725776220 C10 C 0.623705910 0.348198100 0.457448060 C11 C 0.600478920 0.327692110 0.375896910 C12 C 0.566177800 0.338119280 0.400767320 C13 C 0.507703910 0.343865270 0.400198440 C14 C 0.642713070 0.396693340 0.637262030 C15 C 0.665248730 0.481342550 0.584441250 C16 C 0.674876680 0.578569600 0.629583080 C17 C 0.695577950 0.644885990 0.568296930 C18 C 0.663358880 0.292970580 0.637363080 C19 C 0.671401930 0.231771590 0.727019220 C20 C 0.690514370 0.139622100 0.710252850 C21 C 0.612992270 0.378138920 0.560481440 C22 C 0.578686090 0.388595650 0.585480150 C23 C 0.555439300 0.368129360 0.504039250 H1 H 0.670725930 0.318412120 0.367869080 H2 H 0.704940110 0.494542010 0.340424540 H3 H 0.701467880 0.147747230 0.437859730 H4 H 0.608754630 0.304576190 0.296323240 H5 H 0.738073770 0.702472880 0.355352850 H6 H 0.730745780 -0.027845400 0.560528520 H7 H 0.535517310 0.302501260 0.262459130 H8 H 0.634392200 0.419952090 0.717292010 H9 H 0.666599010 0.601692560 0.709152580 H10 H 0.663126530 0.254898490 0.806589940 H11 H 0.570413450 0.411726410 0.665052690 H12 H 0.706927810 0.789514790 0.654884400 H13 H 0.699599280 0.059194650 0.860060230 H14 H 0.504371310 0.389540960 0.561991550 O1 O 0.744424870 0.864100090 0.493378790 O2 O 0.734796470 -0.095131120 0.762861810 O3 O 0.478377970 0.338770490 0.371364460 N1 N 0.726365140 0.698206480 0.426876030 N2 N 0.719514840 0.015085170 0.618796580 N3 N 0.536901690 0.324052350 0.339997370 N4 N 0.709590730 0.745084760 0.588195420 N5 N 0.702740630 0.061963750 0.780116200 N6 N 0.520127360 0.370931100 0.501317000 #END data_T2_00316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1474 _cell_length_b 15.3329 _cell_length_c 27.4169 _cell_angle_alpha 65.7006 _cell_angle_beta 121.4249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771849480 0.256257490 0.170667660 C2 C 0.827275270 0.202621520 0.239528760 C3 C 1.044660060 0.157545550 0.297435500 C4 C 1.059162190 0.112449410 0.355357640 C5 C 1.174514250 0.029206200 0.462256880 C6 C 0.616829840 0.204788610 0.134305660 C7 C 0.657232010 0.161520960 0.103720550 C8 C 0.494698400 0.118245190 0.073125980 C9 C 0.283320450 0.038376520 0.016659990 C10 C 0.624551200 0.361375460 0.138166760 C11 C 0.671493870 0.449770520 0.110852830 C12 C 0.515515410 0.538187640 0.083535820 C13 C 0.316242050 0.701369500 0.033122500 C14 C 0.410820700 0.256256800 0.170668240 C15 C 0.630838880 0.202621300 0.239528950 C16 C 0.645082650 0.157544940 0.297436070 C17 C 0.862269190 0.112449220 0.355357860 C18 C 0.420392270 0.204788220 0.134305890 C19 C 0.257650680 0.161520250 0.103721270 C20 C 0.297805010 0.118244700 0.073126210 C21 C 0.428113580 0.361375180 0.138167020 C22 C 0.271914650 0.449769660 0.110853470 C23 C 0.318622770 0.538187510 0.083536000 H1 H 0.924434330 0.256255210 0.170669640 H2 H 1.196362270 0.157556680 0.297431710 H3 H 0.808942680 0.161525020 0.103720990 H4 H 0.823214230 0.449766180 0.110858050 H5 H 1.410770620 0.048394060 0.437617250 H6 H 0.594869290 0.056798860 0.029666500 H7 H 0.625042200 0.663757520 0.044754740 H8 H 0.258244480 0.256254100 0.170670580 H9 H 0.493366800 0.157555470 0.297433040 H10 H 0.105943080 0.161523840 0.103722350 H11 H 0.120215870 0.449764830 0.110859050 H12 H 0.839700710 0.048393230 0.437618030 H13 H 0.023796090 0.056799610 0.029665790 H14 H 0.053969310 0.663756680 0.044754250 O1 O 1.292580700 -0.016763160 0.521290090 O2 O 0.220934750 -0.005713150 -0.014532840 O3 O 0.260581880 0.791483570 0.005292800 N1 N 1.244512550 0.061835690 0.420365320 N2 N 0.481345770 0.069684620 0.038781980 N3 N 0.509532860 0.637422090 0.052877050 N4 N 0.936949830 0.061835440 0.420365650 N5 N 0.173783550 0.069683740 0.038782620 N6 N 0.201970340 0.637421500 0.052877690 #END data_T2_00317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.165 _cell_length_b 9.5813 _cell_length_c 40.0042 _cell_angle_alpha 90.0 _cell_angle_beta 35.917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313656060 0.769553380 0.375241980 C2 C 0.289440800 0.771042790 0.349257120 C3 C 0.329440900 0.683006860 0.306391020 C4 C 0.297698870 0.701027220 0.288497820 C5 C 0.270453940 0.687998630 0.244559870 C6 C 0.348594230 0.916992590 0.367478460 C7 C 0.438353920 0.951713820 0.339929770 C8 C 0.456374670 1.092515660 0.337364020 C9 C 0.520960410 1.306073010 0.321720560 C10 C 0.215623620 0.749655370 0.439396150 C11 C 0.193563150 0.643640530 0.472314030 C12 C 0.099735440 0.643665140 0.530227550 C13 C -0.042107070 0.597401310 0.626203270 C14 C 0.185996360 0.958253390 0.419695210 C15 C 0.219980960 0.873714680 0.373444250 C16 C 0.188150390 0.891855080 0.355590770 C17 C 0.228077530 0.803937730 0.312741190 C18 C 0.279134070 1.019665250 0.391665660 C19 C 0.297061930 1.160564130 0.389129980 C20 C 0.386753400 1.195426670 0.361607320 C21 C 0.146163300 0.852327920 0.463583430 C22 C 0.052272090 0.852489900 0.521513900 C23 C 0.030114200 0.746575410 0.554470910 H1 H 0.367609310 0.689803230 0.356453300 H2 H 0.383078270 0.603706270 0.287716760 H3 H 0.491994760 0.872414580 0.321251540 H4 H 0.247208270 0.564343200 0.453631100 H5 H 0.369674630 0.553619520 0.222323640 H6 H 0.599009480 1.119466430 0.292969660 H7 H 0.083520860 0.470665840 0.571715600 H8 H 0.132044750 1.038002590 0.438480870 H9 H 0.134498850 0.971142840 0.374276200 H10 H 0.243413820 1.239853280 0.407811490 H11 H -0.001371610 0.931781560 0.540190800 H12 H 0.167744390 0.852102170 0.292639190 H13 H 0.397078670 1.417949680 0.363286240 H14 H -0.118408820 0.769150480 0.642031430 O1 O 0.274631730 0.652388370 0.213602020 O2 O 0.575842560 1.395589080 0.306397060 O3 O -0.101219480 0.543423960 0.672508470 N1 N 0.321859240 0.632882740 0.247597170 N2 N 0.536381770 1.162170010 0.313671260 N3 N 0.054214230 0.555319830 0.574407800 N4 N 0.213105060 0.793637210 0.285467300 N5 N 0.427627880 1.322924740 0.351541060 N6 N -0.054539990 0.716074440 0.612277770 #END data_T2_00318 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.9114 _cell_length_b 17.2108 _cell_length_c 12.4971 _cell_angle_alpha 90.0 _cell_angle_beta 30.3126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173007330 0.672238960 0.491622640 C2 C 0.156202500 0.634096990 0.408760590 C3 C 0.060213720 0.642654110 0.494539680 C4 C 0.061488430 0.602946830 0.395566900 C5 C 0.021361400 0.550720380 0.293590630 C6 C 0.194984480 0.605975070 0.535840620 C7 C 0.131602450 0.590871880 0.728513930 C8 C 0.165501540 0.527505060 0.736445710 C9 C 0.185592140 0.431624510 0.831753850 C10 C 0.286206890 0.717941550 0.305446820 C11 C 0.299519050 0.796989690 0.304366880 C12 C 0.410127010 0.827797780 0.118495670 C13 C 0.571789470 0.905725980 -0.143881400 C14 C 0.346091990 0.586382850 0.162888760 C15 C 0.250378170 0.587382670 0.229896060 C16 C 0.251779410 0.547630860 0.130705470 C17 C 0.155883060 0.556123930 0.216286480 C18 C 0.289160650 0.559260340 0.356975160 C19 C 0.323170070 0.495847630 0.364675860 C20 C 0.259896190 0.480681850 0.557165320 C21 C 0.380383180 0.671226880 0.126581010 C22 C 0.491085530 0.701965860 -0.059468880 C23 C 0.504521480 0.780975020 -0.060784420 H1 H 0.099854820 0.708522850 0.630555300 H2 H -0.012511190 0.678738710 0.632666970 H3 H 0.058871860 0.626952680 0.866646190 H4 H 0.226781730 0.833065920 0.442505470 H5 H -0.095402130 0.625265290 0.556426080 H6 H 0.054958990 0.516237770 1.049109560 H7 H 0.408510110 0.950274230 0.155910780 H8 H 0.419240020 0.550096650 0.023957900 H9 H 0.324519560 0.511559700 -0.007444660 H10 H 0.395904640 0.459772690 0.226530670 H11 H 0.563813580 0.665886160 -0.197607590 H12 H 0.178380660 0.489459590 0.036439790 H13 H 0.328743380 0.380432720 0.529122570 H14 H 0.682293550 0.814468080 -0.364074350 O1 O -0.026861760 0.534807910 0.286777770 O2 O 0.170636520 0.391613240 0.933877240 O3 O 0.634997370 0.961691510 -0.239285250 N1 N -0.018139200 0.598588680 0.438438080 N2 N 0.122496160 0.496599030 0.899295510 N3 N 0.453207430 0.902583340 0.063837250 N4 N 0.129312820 0.525447590 0.158387620 N5 N 0.269947760 0.423457540 0.619245450 N6 N 0.600659340 0.829441980 -0.216213480 #END data_T2_00319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2858 _cell_length_b 13.2632 _cell_length_c 16.8186 _cell_angle_alpha 90.0 _cell_angle_beta 83.8724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186474200 1.124038180 0.324193960 C2 C 0.158400660 1.217245470 0.366912840 C3 C 0.140772050 1.225740450 0.448548790 C4 C 0.116049400 1.317293930 0.475886680 C5 C 0.073504680 1.449999660 0.550050230 C6 C 0.145872430 1.097292180 0.259466610 C7 C 0.117698610 1.004902010 0.250739680 C8 C 0.082435040 0.995547560 0.187689620 C9 C 0.020445860 0.942022470 0.095037270 C10 C 0.246539440 1.158625850 0.280120000 C11 C 0.303012580 1.117835500 0.288783930 C12 C 0.352416160 1.160098460 0.243134990 C13 C 0.446687930 1.201842180 0.182601440 C14 C 0.173871210 1.271800540 0.227561490 C15 C 0.151543440 1.297643030 0.314334900 C16 C 0.126823470 1.389279930 0.341598430 C17 C 0.109176260 1.397878450 0.423186550 C18 C 0.139015060 1.177690240 0.206888360 C19 C 0.103749840 1.168443340 0.143788320 C20 C 0.075561710 1.076132150 0.134989350 C21 C 0.239682150 1.239024040 0.227541750 C22 C 0.289063790 1.281375790 0.181833080 C23 C 0.345543080 1.240682780 0.190434950 H1 H 0.191799220 1.061591490 0.365035440 H2 H 0.146074480 1.163648530 0.489152630 H3 H 0.122997060 0.942812360 0.291347090 H4 H 0.308306300 1.055748240 0.329395380 H5 H 0.092486730 1.311835450 0.603308780 H6 H 0.043916460 0.846777890 0.186738510 H7 H 0.434135980 1.084658130 0.266919360 H8 H 0.168543590 1.334250370 0.186723910 H9 H 0.121534020 1.451371920 0.300989930 H10 H 0.098456480 1.230537510 0.103183300 H11 H 0.283765620 1.343472100 0.141231700 H12 H 0.072551640 1.545563550 0.450456940 H13 H 0.023982200 1.080504960 0.033885220 H14 H 0.414200740 1.318384940 0.114066110 O1 O 0.051908020 1.501033580 0.605557130 O2 O -0.011879740 0.890207680 0.058413950 O3 O 0.500646790 1.202655700 0.163734430 N1 N 0.094203740 1.350848200 0.551822960 N2 N 0.048764680 0.915844570 0.162175770 N3 N 0.413766140 1.138332230 0.237156900 N4 N 0.083467380 1.476727660 0.469501080 N5 N 0.038027950 1.041724250 0.079854130 N6 N 0.403029570 1.264212110 0.154835200 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9028 _cell_length_b 19.593 _cell_length_c 16.4105 _cell_angle_alpha 90.0 _cell_angle_beta 116.7743 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280883160 0.509340380 0.458131230 C2 C 0.189298540 0.468470230 0.423573740 C3 C 0.181998350 0.397675050 0.423262860 C4 C 0.091852490 0.370149430 0.388811710 C5 C -0.038356350 0.300451980 0.340114510 C6 C 0.271995180 0.554246530 0.378388580 C7 C 0.334241330 0.555587850 0.340063690 C8 C 0.313660870 0.600220250 0.267598410 C9 C 0.311843980 0.663696300 0.148757990 C10 C 0.280574810 0.557969610 0.530919350 C11 C 0.350015200 0.562421590 0.620857640 C12 C 0.336626900 0.610160360 0.676687740 C13 C 0.348080650 0.679366670 0.794629000 C14 C 0.133505180 0.586350320 0.397409660 C15 C 0.109110150 0.510371530 0.390535160 C16 C 0.018884310 0.482907700 0.356057890 C17 C 0.011477640 0.412148100 0.355696350 C18 C 0.191806220 0.596148060 0.345349620 C19 C 0.171125470 0.640821290 0.272857990 C20 C 0.233285820 0.642219000 0.234482700 C21 C 0.200385760 0.599871150 0.497880520 C22 C 0.186900280 0.647654600 0.553652140 C23 C 0.256252260 0.652158980 0.643572500 H1 H 0.343167100 0.476792000 0.483792330 H2 H 0.243932200 0.365317770 0.448787770 H3 H 0.396171360 0.523226820 0.365583690 H4 H 0.411940900 0.530056270 0.646371700 H5 H 0.098952790 0.260450160 0.395547160 H6 H 0.419567270 0.593006230 0.220366250 H7 H 0.452727750 0.607338370 0.811657640 H8 H 0.071217490 0.618894960 0.371745710 H9 H -0.043042590 0.515271480 0.330550810 H10 H 0.109194820 0.673181410 0.247346050 H11 H 0.124965430 0.680010720 0.528134080 H12 H -0.134167260 0.382263370 0.299498880 H13 H 0.186448410 0.714820810 0.124318800 H14 H 0.219608540 0.729152710 0.715608750 O1 O -0.088069200 0.250366280 0.322366210 O2 O 0.333042610 0.687162590 0.092285120 O3 O 0.376590200 0.705979950 0.868907850 N1 N 0.059697550 0.303191760 0.378581580 N2 N 0.359588470 0.614252970 0.214711080 N3 N 0.390620510 0.627673720 0.767785590 N4 N -0.065854370 0.368797100 0.326852780 N5 N 0.234036180 0.679858050 0.162981790 N6 N 0.265068130 0.693278870 0.716056510 #END data_T2_00321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.601 _cell_length_b 9.8327 _cell_length_c 21.9857 _cell_angle_alpha 90.0 _cell_angle_beta 40.455 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312965610 1.063654110 0.054448690 C2 C 0.322067880 1.214587230 0.029347040 C3 C 0.347784390 1.267710600 -0.054423380 C4 C 0.352028870 1.408547430 -0.063741480 C5 C 0.369249530 1.630188700 -0.113456470 C6 C 0.342632170 1.037242380 0.078967930 C7 C 0.385651640 0.941219710 0.036921950 C8 C 0.407196680 0.932870150 0.069346290 C9 C 0.456338570 0.879173270 0.096675390 C10 C 0.248053070 1.045821220 0.145644580 C11 C 0.211542470 0.957053840 0.159651270 C12 C 0.153538240 0.955970050 0.248137840 C13 C 0.055864290 0.915689150 0.378933150 C14 C 0.274746390 1.219671950 0.186944390 C15 C 0.301272700 1.299476480 0.101438210 C16 C 0.305484280 1.440386950 0.092219500 C17 C 0.331185320 1.493634090 0.008517280 C18 C 0.321836940 1.122132260 0.151059470 C19 C 0.343351110 1.113898090 0.183566280 C20 C 0.386353240 1.017957020 0.141605080 C21 C 0.227257750 1.130711190 0.217736210 C22 C 0.169242280 1.129731160 0.306294720 C23 C 0.132694690 1.041056470 0.320396490 H1 H 0.329119150 0.997720540 -0.001549670 H2 H 0.363838880 1.202143910 -0.110093520 H3 H 0.401709490 0.875660050 -0.018753240 H4 H 0.227604380 0.891502070 0.103970120 H5 H 0.393105140 1.465515190 -0.198459730 H6 H 0.472830960 0.777949180 -0.006076840 H7 H 0.106200080 0.811407800 0.252317540 H8 H 0.258594920 1.285612740 0.242938590 H9 H 0.289418220 1.505942440 0.147902290 H10 H 0.327288360 1.179460450 0.239244100 H11 H 0.153183640 1.195301010 0.361966860 H12 H 0.332650440 1.712301510 0.011120050 H13 H 0.412375600 1.024733130 0.203504440 H14 H 0.045745600 1.058192170 0.461898080 O1 O 0.384514440 1.729092560 -0.160862390 O2 O 0.489223880 0.826009190 0.091827720 O3 O 0.007678790 0.869968530 0.431206180 N1 N 0.374691790 1.493548290 -0.136249320 N2 N 0.449272160 0.850422230 0.043693700 N3 N 0.106336480 0.881688050 0.285399140 N4 N 0.342132460 1.626460450 -0.023375290 N5 N 0.416713140 0.983334980 0.156567350 N6 N 0.073777250 1.014600900 0.398273030 #END data_T2_00322 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 12.869 _cell_length_b 7.4496 _cell_length_c 44.3267 _cell_angle_alpha 90.0 _cell_angle_beta 144.9135 _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 0.550357660 0.423190160 0.428940950 C2 C 0.668492020 0.344233860 0.482028710 C3 C 0.767787360 0.441684900 0.526665910 C4 C 0.867123000 0.344455460 0.571316680 C5 C 1.050478940 0.250004960 0.653725590 C6 C 0.621121030 0.344232830 0.416165360 C7 C 0.680601430 0.441683430 0.405414670 C8 C 0.740091650 0.344450290 0.394659810 C9 C 0.849884590 0.249997510 0.374809950 C10 C 0.361437550 0.344232460 0.388625360 C11 C 0.202578830 0.441681640 0.354733560 C12 C 0.043682280 0.344448880 0.320835800 C13 C -0.249574800 0.249996040 0.258276020 C14 C 0.550359470 0.076808520 0.428941750 C15 C 0.668492690 0.155767270 0.482029040 C16 C 0.767789090 0.058318750 0.526666710 C17 C 0.867123640 0.155550710 0.571317030 C18 C 0.621122000 0.155765030 0.416165740 C19 C 0.680603360 0.058313230 0.405415580 C20 C 0.740092780 0.155545150 0.394660210 C21 C 0.361438330 0.155764520 0.388625730 C22 C 0.202580980 0.058313600 0.354734460 C23 C 0.043682790 0.155544530 0.320836110 H1 H 0.550362120 0.569580280 0.428942500 H2 H 0.767767040 0.587239260 0.526661290 H3 H 0.680594660 0.587237800 0.405414040 H4 H 0.202588080 0.587236150 0.354737510 H5 H 1.008214860 0.523954980 0.634730460 H6 H 0.824552300 0.523948330 0.379377170 H7 H -0.181976740 0.523946570 0.272703000 H8 H 0.550365100 -0.069581600 0.428943840 H9 H 0.767770400 -0.087235640 0.526662940 H10 H 0.680597990 -0.087241140 0.405415700 H11 H 0.202591550 -0.087240900 0.354738970 H12 H 1.008217240 -0.023946010 0.634731590 H13 H 0.824551380 -0.023952970 0.379377080 H14 H -0.181974930 -0.023954850 0.272703330 O1 O 1.151733570 0.250005850 0.699234360 O2 O 0.910484080 0.249996830 0.363838520 O3 O -0.411516300 0.249995030 0.223734800 N1 N 0.978611760 0.397546270 0.621429610 N2 N 0.806841060 0.397539800 0.382583200 N3 N -0.134654430 0.397538420 0.282790920 N4 N 0.978612640 0.102461880 0.621430110 N5 N 0.806843150 0.102455260 0.382584030 N6 N -0.134652830 0.102453620 0.282791690 #END data_T2_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 19.3687 _cell_length_b 15.3929 _cell_length_c 9.9765 _cell_angle_alpha 90.0 _cell_angle_beta 118.013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.821733170 0.060028480 0.673281350 C2 C 0.734475880 0.069433080 0.563192890 C3 C 0.696647080 0.040290800 0.413651650 C4 C 0.616562130 0.055148280 0.331779620 C5 C 0.487203620 0.063375060 0.151111990 C6 C 0.852231120 0.151957430 0.726767440 C7 C 0.913435590 0.192229840 0.714782750 C8 C 0.932409510 0.276512160 0.770513800 C9 C 0.985871670 0.412854450 0.843811640 C10 C 0.827096660 0.012213840 0.812271770 C11 C 0.867139490 -0.065033710 0.872143970 C12 C 0.864940930 -0.098303200 0.999739030 C13 C 0.879323270 -0.178915650 1.205662720 C14 C 0.746575050 0.138305010 0.793742420 C15 C 0.693582380 0.112023380 0.628736160 C16 C 0.613464100 0.126925140 0.546975030 C17 C 0.575573530 0.097837560 0.397475240 C18 C 0.811337360 0.194548120 0.792310980 C19 C 0.830251600 0.278865070 0.848107260 C20 C 0.891420850 0.319201770 0.836209370 C21 C 0.786202800 0.054804430 0.877815370 C22 C 0.783956050 0.021601200 1.005467750 C23 C 0.823952450 -0.055614070 1.065434600 H1 H 0.853494830 0.026947190 0.622366350 H2 H 0.728232100 0.007391310 0.363044030 H3 H 0.945016820 0.159333120 0.664164480 H4 H 0.898716500 -0.097926960 0.821513370 H5 H 0.571737590 0.004489780 0.105053810 H6 H 1.028274600 0.324435400 0.739236230 H7 H 0.930712130 -0.217333550 1.070478430 H8 H 0.714809200 0.171387170 0.844647870 H9 H 0.581883860 0.159811200 0.597605820 H10 H 0.798667640 0.311753880 0.898727640 H11 H 0.752368160 0.054493820 1.056076340 H12 H 0.452853780 0.128306240 0.295597590 H13 H 0.909392210 0.448251720 0.929783360 H14 H 0.811829650 -0.093516000 1.261024330 O1 O 0.427085160 0.056130780 0.033201920 O2 O 1.026722230 0.476354080 0.866175220 O3 O 0.898571670 -0.235227440 1.301225120 N1 N 0.561877690 0.035166490 0.183477850 N2 N 0.988908590 0.334443880 0.776663370 N3 N 0.897670980 -0.172301880 1.086528900 N4 N 0.497850230 0.101850520 0.286099760 N5 N 0.924880830 0.401128240 0.879284450 N6 N 0.833643110 -0.105617700 1.189150260 #END data_T2_00324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.4457 _cell_length_b 12.4348 _cell_length_c 19.2271 _cell_angle_alpha 40.1084 _cell_angle_beta 118.4865 _cell_angle_gamma 96.8105 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134033590 0.351333680 0.873067330 C2 C 0.161878500 0.288191040 0.988718320 C3 C 0.065763930 0.336662550 0.988002730 C4 C 0.111660310 0.264406030 1.103721450 C5 C 0.134368110 0.183789120 1.266451790 C6 C 0.226699730 0.444424170 0.839268050 C7 C 0.185102500 0.624310750 0.712857670 C8 C 0.285531080 0.683484810 0.702854700 C9 C 0.408875850 0.845412000 0.633560470 C10 C 0.186313500 0.174461510 0.932875180 C11 C 0.110743830 0.127317620 0.885208280 C12 C 0.177187410 -0.040598350 0.953973900 C13 C 0.237808210 -0.297791220 1.030059480 C14 C 0.386712020 0.136511990 1.080212340 C15 C 0.299361130 0.171306270 1.101426050 C16 C 0.345421850 0.098903360 1.217265420 C17 C 0.249462530 0.147249440 1.216691260 C18 C 0.364183250 0.327538870 0.951976460 C19 C 0.464763270 0.386549020 0.942122910 C20 C 0.423333650 0.566328440 0.815824600 C21 C 0.323797060 0.057575890 1.045583780 C22 C 0.390403110 -0.110442460 1.114472070 C23 C 0.314989330 -0.157754760 1.066943450 H1 H 0.027244200 0.442124010 0.785524060 H2 H -0.040415480 0.426920690 0.900958550 H3 H 0.078922180 0.714574420 0.625815570 H4 H 0.004562480 0.217588280 0.798168200 H5 H -0.054826290 0.358768520 1.078134310 H6 H 0.196487380 0.964478890 0.498717770 H7 H 0.039867580 -0.082130190 0.861730480 H8 H 0.493499940 0.045723480 1.167759000 H9 H 0.451600220 0.008618980 1.304312030 H10 H 0.570940780 0.296270140 1.029171520 H11 H 0.496579980 -0.200714000 1.201522410 H12 H 0.344856480 0.018966730 1.405792980 H13 H 0.596170890 0.624676500 0.826375350 H14 H 0.439551430 -0.421930330 1.189387580 O1 O 0.108858700 0.171618190 1.325124250 O2 O 0.438944240 0.967170260 0.564095730 O3 O 0.233229820 -0.407488160 1.040898570 N1 N 0.044839280 0.283915620 1.136587350 N2 N 0.279912820 0.850497780 0.594613730 N3 N 0.133424770 -0.128452490 0.934142670 N4 N 0.260097420 0.100907550 1.313055240 N5 N 0.495171020 0.667490190 0.771081820 N6 N 0.348683100 -0.311460700 1.110611080 #END data_T2_00325 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 17.0971 _cell_length_b 12.4936 _cell_length_c 24.4034 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077767360 0.984766020 0.435596900 C2 C 0.163879900 0.960114890 0.447001140 C3 C 0.200722110 0.965953370 0.497769260 C4 C 0.279839650 0.940192550 0.499619690 C5 C 0.407411120 0.906465520 0.524392340 C6 C 0.077089240 1.071482100 0.391347020 C7 C 0.040944380 1.170996210 0.395309120 C8 C 0.047052330 1.238923360 0.350340720 C9 C 0.039873880 1.378088850 0.288707780 C10 C 0.043744460 0.884231810 0.408916340 C11 C -0.020417210 0.826273650 0.427664030 C12 C -0.042328230 0.736686580 0.397488070 C13 C -0.101214980 0.585142060 0.363157560 C14 C 0.152954760 0.928531430 0.348550290 C15 C 0.204789310 0.929517560 0.399638950 C16 C 0.283937490 0.903714300 0.401428330 C17 C 0.320844180 0.909524000 0.452147410 C18 C 0.117998980 1.040884710 0.343984520 C19 C 0.124160750 1.108756450 0.298967230 C20 C 0.088057030 1.208255070 0.302868320 C21 C 0.084654240 0.853634230 0.361553830 C22 C 0.062798670 0.764034460 0.331322640 C23 C -0.001323820 0.706018050 0.350015870 H1 H 0.045993570 1.008532860 0.472386050 H2 H 0.169121890 0.989575080 0.534346650 H3 H 0.009349260 1.194621620 0.431888040 H4 H -0.052006480 0.849903730 0.464244690 H5 H 0.323267490 0.955179640 0.582056080 H6 H -0.013220640 1.386947220 0.366284220 H7 H -0.142370960 0.660999530 0.434450690 H8 H 0.184733240 0.904765730 0.311762950 H9 H 0.315527060 0.880074610 0.364849460 H10 H 0.155755340 1.085120430 0.262389880 H11 H 0.094398940 0.740403440 0.294746800 H12 H 0.442197580 0.866228490 0.444367090 H13 H 0.105707910 1.297995790 0.228594520 H14 H -0.023441840 0.572049670 0.296760930 O1 O 0.466538250 0.896308150 0.551180480 O2 O 0.024575440 1.463400730 0.267775910 O3 O -0.145047540 0.509911480 0.357312240 N1 N 0.333425020 0.937616950 0.542461370 N2 N 0.018688380 1.341492490 0.340634350 N3 N -0.102131290 0.662474670 0.404386380 N4 N 0.397477350 0.889710190 0.468305840 N5 N 0.082741170 1.293586100 0.266478900 N6 N -0.038078520 0.614567910 0.330230890 #END data_T2_00326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.5832 _cell_length_b 21.2577 _cell_length_c 17.6912 _cell_angle_alpha 90.0 _cell_angle_beta 77.3502 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117459020 0.908328670 0.637890760 C2 C 0.216076810 0.875098060 0.641889800 C3 C 0.238262760 0.847137350 0.707325120 C4 C 0.332627750 0.819173580 0.699008990 C5 C 0.475288420 0.767574130 0.715866750 C6 C 0.146737710 0.974755570 0.607980550 C7 C 0.110616350 1.030614770 0.644901770 C8 C 0.146653560 1.086487400 0.608059730 C9 C 0.181656740 1.189606140 0.572268810 C10 C 0.077353470 0.875125310 0.574052180 C11 C -0.017091760 0.847188870 0.582452900 C12 C -0.039388780 0.819241240 0.517086260 C13 C -0.112043760 0.767659010 0.428651620 C14 C 0.245848670 0.908327380 0.506653450 C15 C 0.285933600 0.875097390 0.570483380 C16 C 0.380360960 0.847135910 0.562075040 C17 C 0.402646960 0.819172850 0.627436580 C18 C 0.216595040 0.974754950 0.536573710 C19 C 0.252716190 1.030613250 0.499650230 C20 C 0.216673040 1.086486840 0.536487220 C21 C 0.147210820 0.875124590 0.502645290 C22 C 0.125007300 0.847187500 0.437202190 C23 C 0.030630220 0.819240500 0.445513950 H1 H 0.063200750 0.908328660 0.693356420 H2 H 0.184304370 0.847134650 0.762469290 H3 H 0.056663950 1.030612360 0.700048880 H4 H -0.071037250 0.847187020 0.637603460 H5 H 0.348933300 0.779467840 0.807527240 H6 H 0.080104740 1.165838920 0.676059120 H7 H -0.188761780 0.779537190 0.544585340 H8 H 0.300112030 0.908326290 0.451190270 H9 H 0.434304980 0.847131850 0.506923830 H10 H 0.306666080 1.030609500 0.444501900 H11 H 0.178964010 0.847184630 0.382057110 H12 H 0.552017830 0.779465760 0.599938040 H13 H 0.283187650 1.165837310 0.468468990 H14 H 0.014322070 0.779536320 0.336995580 O1 O 0.534736840 0.739079280 0.744938360 O2 O 0.181639110 1.246551820 0.572259050 O3 O -0.171492560 0.739164170 0.399580480 N1 N 0.378410840 0.787790200 0.751135780 N2 N 0.126963570 1.149196380 0.628167690 N3 N -0.124540900 0.787874590 0.505183970 N4 N 0.487786420 0.787789040 0.639333890 N5 N 0.236339690 1.149195300 0.516366000 N6 N -0.015164800 0.787873360 0.393382090 #END data_T2_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 9.5967 _cell_length_b 14.2641 _cell_length_c 17.9759 _cell_angle_alpha 90.0 _cell_angle_beta 105.577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435179940 0.544617820 0.284432760 C2 C 0.492671570 0.563500040 0.214299340 C3 C 0.494916050 0.650010110 0.178834300 C4 C 0.551982230 0.652612990 0.115433740 C5 C 0.633343260 0.694050600 0.010603480 C6 C 0.319666850 0.468535480 0.259637400 C7 C 0.176394330 0.475178720 0.262293470 C8 C 0.087920760 0.397892990 0.237030720 C9 C -0.099303400 0.291893820 0.202596020 C10 C 0.559925850 0.499714590 0.345401470 C11 C 0.618711580 0.532595980 0.420159980 C12 C 0.732351560 0.481560290 0.467014030 C13 C 0.918151540 0.424010850 0.565675500 C14 C 0.532728130 0.395309460 0.234759850 C15 C 0.545747680 0.482261120 0.187272390 C16 C 0.602879940 0.484759470 0.123857750 C17 C 0.605181820 0.571185240 0.088343970 C18 C 0.372743100 0.387296050 0.232610190 C19 C 0.284359450 0.309926450 0.207316240 C20 C 0.141120040 0.316465020 0.209940740 C21 C 0.613002380 0.418475140 0.318374300 C22 C 0.726675780 0.367344560 0.365182990 C23 C 0.785551060 0.400132700 0.439924380 H1 H 0.393953360 0.607721080 0.305423490 H2 H 0.453935200 0.712750260 0.199715090 H3 H 0.135409990 0.537921460 0.283168540 H4 H 0.577722650 0.595341620 0.441028360 H5 H 0.543572180 0.793202420 0.070930080 H6 H -0.127163280 0.425023460 0.246707350 H7 H 0.804327920 0.545989610 0.579093130 H8 H 0.573954540 0.332209230 0.213764550 H9 H 0.643881760 0.422016970 0.102991920 H10 H 0.325357790 0.247186460 0.186444800 H11 H 0.767669060 0.304607080 0.344304950 H12 H 0.697872550 0.557028710 -0.007641540 H13 H 0.027137050 0.188848570 0.168137220 H14 H 0.958626310 0.309814610 0.500522000 O1 O 0.663584620 0.739417330 -0.039807210 O2 O -0.217376830 0.255834430 0.191073400 O3 O 1.006083980 0.414722590 0.627634920 N1 N 0.570344860 0.725457000 0.067538950 N2 N -0.057057200 0.381072510 0.231947980 N3 N 0.814211280 0.494205590 0.542862910 N4 N 0.653446920 0.598260310 0.025222600 N5 N 0.026044500 0.253875930 0.189631110 N6 N 0.897313470 0.367008930 0.500546180 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 7.1468 _cell_length_b 30.6739 _cell_length_c 41.0056 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569473050 0.440892290 0.414659010 C2 C 0.651775480 0.439430110 0.380240440 C3 C 0.550196580 0.438214180 0.351297060 C4 C 0.651546180 0.436994030 0.322346080 C5 C 0.749999800 0.434734470 0.268915030 C6 C 0.651775790 0.401779310 0.432820210 C7 C 0.550196730 0.368892240 0.448096030 C8 C 0.651549530 0.335997820 0.463376670 C9 C 0.750004360 0.275288120 0.491578900 C10 C 0.651774720 0.481473600 0.430917390 C11 C 0.550195870 0.515604870 0.444580990 C12 C 0.651547060 0.549746210 0.458246180 C13 C 0.749999650 0.612758110 0.483465160 C14 C 0.930529810 0.440892530 0.414658860 C15 C 0.848226850 0.439430270 0.380240420 C16 C 0.949804790 0.438214480 0.351296920 C17 C 0.848454240 0.436994210 0.322346040 C18 C 0.848228410 0.401779410 0.432820160 C19 C 0.949809140 0.368892550 0.448095830 C20 C 0.848458010 0.335997860 0.463376630 C21 C 0.848227470 0.481473770 0.430917340 C22 C 0.949806040 0.515605080 0.444580810 C23 C 0.848454690 0.549746420 0.458246160 H1 H 0.416880830 0.440891730 0.414657960 H2 H 0.398475520 0.438218200 0.351298900 H3 H 0.398475670 0.368894270 0.448095760 H4 H 0.398474670 0.515604450 0.444578310 H5 H 0.464442990 0.435255420 0.281230460 H6 H 0.464447000 0.289284460 0.485082640 H7 H 0.464443110 0.598238710 0.477646110 H8 H 1.083122030 0.440892210 0.414657740 H9 H 1.101525860 0.438218790 0.351298500 H10 H 1.101530200 0.368894910 0.448095340 H11 H 1.101527230 0.515604860 0.444578080 H12 H 1.035556880 0.435255870 0.281230280 H13 H 1.035561180 0.289285160 0.485083210 H14 H 1.035557420 0.598238710 0.477646560 O1 O 0.749999730 0.433486740 0.239408660 O2 O 0.750005280 0.241766530 0.507158310 O3 O 0.749999650 0.647558890 0.497386790 N1 N 0.596207020 0.435623940 0.289853490 N2 N 0.596211010 0.299081330 0.480529920 N3 N 0.596207100 0.588064520 0.473583010 N4 N 0.903793220 0.435624240 0.289853450 N5 N 0.903797370 0.299081440 0.480529710 N6 N 0.903793730 0.588064760 0.473582810 #END data_T2_00329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3041 _cell_length_b 13.8734 _cell_length_c 19.3474 _cell_angle_alpha 90.0 _cell_angle_beta 58.9912 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836934530 0.554066490 0.308162250 C2 C 0.747799300 0.633677120 0.303371320 C3 C 0.650799930 0.621813690 0.280195650 C4 C 0.579943480 0.703594850 0.279788660 C5 C 0.437770310 0.813652440 0.269079270 C6 C 0.986770330 0.586587970 0.254266010 C7 C 1.090759160 0.535125680 0.189780560 C8 C 1.220935320 0.577296020 0.148062770 C9 C 1.449768390 0.614243130 0.061123350 C10 C 0.808048730 0.555856600 0.394575840 C11 C 0.761706930 0.478565910 0.448078980 C12 C 0.741504820 0.494903610 0.524379350 C13 C 0.692793640 0.484176300 0.655254440 C14 C 0.883472120 0.720662720 0.348691110 C15 C 0.773120570 0.724322200 0.325423180 C16 C 0.702306540 0.806197990 0.325052040 C17 C 0.605323510 0.794450690 0.301891830 C18 C 1.012091870 0.677233700 0.276317900 C19 C 1.142266090 0.719512010 0.234637410 C20 C 1.246315690 0.668152110 0.170165740 C21 C 0.833370070 0.646502370 0.416627850 C22 C 0.813213880 0.662951210 0.492935420 C23 C 0.766884800 0.585759220 0.546482520 H1 H 0.817264180 0.483660000 0.291032480 H2 H 0.631240550 0.551803820 0.263172730 H3 H 1.071197760 0.465119150 0.172753440 H4 H 0.742143690 0.408563170 0.431046730 H5 H 0.436657830 0.666996200 0.242041550 H6 H 1.363147470 0.484431950 0.051662870 H7 H 0.670110990 0.365365780 0.595587980 H8 H 0.903137950 0.791072160 0.365818590 H9 H 0.721858020 0.876200350 0.342090820 H10 H 1.161815670 0.789517630 0.251672060 H11 H 0.832762370 0.732960630 0.509964780 H12 H 0.510270280 0.930515390 0.306149630 H13 H 1.436761660 0.747950290 0.115771680 H14 H 0.743726390 0.628884590 0.659695500 O1 O 0.352249520 0.849343100 0.257062370 O2 O 1.569135810 0.609551980 0.007018980 O3 O 0.658862840 0.453170540 0.721429650 N1 N 0.478626000 0.717361830 0.260350720 N2 N 1.345246830 0.546600140 0.082265810 N3 N 0.697035450 0.435219740 0.591034070 N4 N 0.518271660 0.859285920 0.294877700 N5 N 1.384892460 0.688524560 0.116792400 N6 N 0.736680810 0.577144240 0.625560940 #END data_T2_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 14.0413 _cell_length_b 12.6346 _cell_length_c 26.9419 _cell_angle_alpha 90.0 _cell_angle_beta 150.0383 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482789790 0.997940290 0.847958410 C2 C 0.489556470 0.895823600 0.881464260 C3 C 0.583608460 0.882142520 0.968964870 C4 C 0.572636540 0.782679180 0.985976760 C5 C 0.598277160 0.636549970 1.048163680 C6 C 0.559483220 0.969665370 0.831114690 C7 C 0.712369160 1.018079690 0.876279770 C8 C 0.760224960 0.980731960 0.850936600 C9 C 0.894412500 0.949249920 0.834946930 C10 C 0.271490920 1.023986990 0.745500720 C11 C 0.182206770 1.118058910 0.718690230 C12 C -0.012166050 1.126376100 0.621358270 C13 C -0.325035110 1.179169720 0.472508540 C14 C 0.295882630 0.845345190 0.722510470 C15 C 0.387859910 0.812796590 0.813207760 C16 C 0.376744260 0.713254350 0.830122250 C17 C 0.470703470 0.699459140 0.917561580 C18 C 0.457786270 0.886637740 0.762857870 C19 C 0.505502860 0.849189610 0.737435810 C20 C 0.658292180 0.897511620 0.782521450 C21 C 0.169793660 0.940959310 0.677243800 C22 C -0.024658060 0.949169770 0.579847090 C23 C -0.114098990 1.043156280 0.552943170 H1 H 0.561784870 1.062428580 0.900978520 H2 H 0.662132190 0.946271520 1.021672120 H3 H 0.790902800 1.082203170 0.928992940 H4 H 0.260752450 1.182176070 0.771410370 H5 H 0.728442240 0.781327070 1.125161140 H6 H 0.999541940 1.067612040 0.929952860 H7 H -0.116853560 1.278087630 0.598154600 H8 H 0.216893560 0.780852110 0.669495140 H9 H 0.298185830 0.649137990 0.777399710 H10 H 0.426954200 0.785067840 0.684719080 H11 H -0.103194560 0.885041770 0.527137110 H12 H 0.432795060 0.539954720 0.926729370 H13 H 0.703892740 0.826241200 0.731519400 H14 H -0.412500100 1.036715990 0.399722070 O1 O 0.640581650 0.578831050 1.101395710 O2 O 0.996637890 0.954855870 0.844993300 O3 O -0.469673250 1.231294920 0.409204100 N1 N 0.647855290 0.742509840 1.063819190 N2 N 0.901455660 1.010286420 0.881234910 N3 N -0.142786360 1.207173970 0.570868800 N4 N 0.488627570 0.612513480 0.956949140 N5 N 0.742228780 0.880289560 0.774365340 N6 N -0.302013890 1.077177100 0.463998960 #END data_T2_00331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.7373 _cell_length_b 11.7974 _cell_length_c 12.7931 _cell_angle_alpha 90.0 _cell_angle_beta 129.3511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814249780 0.027793280 0.751211270 C2 C 0.739546040 -0.032091190 0.724224320 C3 C 0.738054120 -0.082394830 0.821076730 C4 C 0.663676540 -0.132748300 0.775897420 C5 C 0.558228490 -0.225684680 0.754523320 C6 C 0.829872550 -0.032023370 0.663004110 C7 C 0.904348510 -0.082286240 0.708368520 C8 C 0.905955850 -0.132585720 0.611686450 C9 C 0.940742220 -0.225405370 0.495265580 C10 C 0.784657050 0.147476420 0.693587520 C11 C 0.821092810 0.248142730 0.764681000 C12 C 0.784647010 0.348807130 0.693738470 C13 C 0.749199660 0.534604370 0.624823740 C14 C 0.684583040 0.027744290 0.498494620 C15 C 0.668994300 -0.032117660 0.586720890 C16 C 0.594542390 -0.082448870 0.541376510 C17 C 0.592960750 -0.132774810 0.638074340 C18 C 0.759320370 -0.032050050 0.525499790 C19 C 0.760835160 -0.082340400 0.428665430 C20 C 0.835239970 -0.132612560 0.473863040 C21 C 0.714104760 0.147449900 0.556083150 C22 C 0.677580370 0.248088410 0.484979400 C23 C 0.713931390 0.348780690 0.555915680 H1 H 0.869049160 0.027811080 0.858016890 H2 H 0.792542050 -0.082361890 0.927271650 H3 H 0.958834670 -0.082261320 0.814564650 H4 H 0.875577140 0.248158120 0.870878500 H5 H 0.676935790 -0.204227380 0.943438110 H6 H 1.027130520 -0.203961110 0.706085470 H7 H 0.851761690 0.491815110 0.824703460 H8 H 0.629781250 0.027720890 0.391690610 H9 H 0.540054560 -0.082457110 0.435181520 H10 H 0.706345640 -0.082356500 0.322471580 H11 H 0.623089160 0.248062730 0.378786560 H12 H 0.471831030 -0.204304580 0.543694860 H13 H 0.822026530 -0.204036500 0.306341450 H14 H 0.646657880 0.491737910 0.424959180 O1 O 0.519522270 -0.276999620 0.780775000 O2 O 0.979482620 -0.276637580 0.469025910 O3 O 0.749141210 0.637214850 0.624827380 N1 N 0.640924870 -0.189240050 0.843541200 N2 N 0.968488490 -0.189005460 0.621527110 N3 N 0.804467640 0.461809830 0.732469640 N4 N 0.530461140 -0.189281400 0.628250480 N5 N 0.858024590 -0.189047510 0.406236360 N6 N 0.694003580 0.461768100 0.517178750 #END data_T2_00332 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 35.8707 _cell_length_b 40.4588 _cell_length_c 7.0788 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230451130 0.339705120 0.236107070 C2 C 0.256607520 0.322823260 0.095329880 C3 C 0.290280470 0.307518030 0.138780390 C4 C 0.310080190 0.293518570 -0.010062420 C5 C 0.352685790 0.267115890 -0.200823400 C6 C 0.225275320 0.375113930 0.165027580 C7 C 0.232601230 0.403789310 0.267089050 C8 C 0.226043760 0.433779160 0.176874290 C9 C 0.220002040 0.488557690 0.094325790 C10 C 0.192576570 0.322765160 0.214022750 C11 C 0.172415570 0.307411790 0.357263550 C12 C 0.138366690 0.293359930 0.308235570 C13 C 0.081588200 0.266853900 0.301697730 C14 C 0.205751960 0.342030580 -0.105998100 C15 C 0.243168590 0.324088570 -0.090809750 C16 C 0.262944010 0.310091780 -0.239852590 C17 C 0.296610020 0.294786790 -0.196634810 C18 C 0.211836370 0.376379270 -0.021113330 C19 C 0.205264550 0.406363070 -0.111548030 C20 C 0.212573650 0.435047470 -0.009698600 C21 C 0.179137590 0.324030450 0.027881720 C22 C 0.145079060 0.309985600 -0.021371410 C23 C 0.124896530 0.294628140 0.121663620 H1 H 0.240890880 0.338722020 0.380687520 H2 H 0.300656020 0.306539120 0.282543610 H3 H 0.242979550 0.402810560 0.410847180 H4 H 0.182797120 0.306433340 0.501015910 H5 H 0.360847510 0.271508200 0.092211990 H6 H 0.239371520 0.474238570 0.362428760 H7 H 0.112661020 0.271263970 0.552262620 H8 H 0.195314560 0.343013120 -0.250583020 H9 H 0.252561780 0.311067140 -0.383604210 H10 H 0.194885020 0.407338580 -0.255304650 H11 H 0.134702650 0.310961580 -0.165133870 H12 H 0.321778650 0.275186570 -0.448924390 H13 H 0.200301860 0.477917200 -0.178706390 H14 H 0.073591760 0.274942990 0.011126670 O1 O 0.379933270 0.252185200 -0.254652260 O2 O 0.220378320 0.518457990 0.100267240 O3 O 0.053955620 0.251861180 0.349595440 N1 N 0.343869220 0.276717830 -0.016902120 N2 N 0.230247400 0.466349030 0.235845110 N3 N 0.111719520 0.276499640 0.413424220 N4 N 0.322827740 0.278698880 -0.308343140 N5 N 0.209206140 0.468330130 -0.055596450 N6 N 0.090678180 0.278480650 0.121982490 #END data_T2_00333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7838 _cell_length_b 10.2467 _cell_length_c 26.19 _cell_angle_alpha 90.0 _cell_angle_beta 59.0013 _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 0.161927290 0.584059230 0.838646440 C2 C 0.179488240 0.640205630 0.780883810 C3 C 0.229983490 0.573894140 0.727092070 C4 C 0.238000430 0.642461810 0.679491780 C5 C 0.271371170 0.710131580 0.588929420 C6 C 0.238928060 0.674199100 0.856661200 C7 C 0.339431860 0.636482030 0.866594770 C8 C 0.397454410 0.733649140 0.882740160 C9 C 0.523094800 0.854091790 0.909828870 C10 C 0.015640440 0.601872640 0.885949930 C11 C -0.071617280 0.503333930 0.920492690 C12 C -0.201402240 0.539662400 0.961248800 C13 C -0.422379040 0.547821380 1.033756150 C14 C 0.086314780 0.824033380 0.849688820 C15 C 0.138347250 0.770775780 0.786892110 C16 C 0.146297370 0.839491230 0.739313580 C17 C 0.196763740 0.773335470 0.685514020 C18 C 0.197787010 0.804770150 0.862669470 C19 C 0.255744910 0.902081910 0.878816290 C20 C 0.356218040 0.864523220 0.888762350 C21 C -0.025500810 0.732443710 0.891958200 C22 C -0.155303510 0.768932410 0.932714160 C23 C -0.242638920 0.670535780 0.967271080 H1 H 0.193885450 0.482640170 0.833977500 H2 H 0.261743720 0.473049930 0.722456670 H3 H 0.371199550 0.535639630 0.861954890 H4 H -0.039840510 0.402493670 0.915847670 H5 H 0.318727690 0.519822990 0.601763960 H6 H 0.549171530 0.651616480 0.895554170 H7 H -0.316403740 0.371225780 1.008995250 H8 H 0.054361060 0.925453240 0.854353650 H9 H 0.114510590 0.940327860 0.743958300 H10 H 0.223965500 1.002920320 0.883456640 H11 H -0.187073700 0.869773260 0.937349580 H12 H 0.199124730 0.899410240 0.619230780 H13 H 0.429567140 1.031203690 0.913022390 H14 H -0.436006050 0.750813730 1.026463000 O1 O 0.301185380 0.711364680 0.537255130 O2 O 0.603846660 0.884464150 0.923136100 O3 O -0.533029310 0.516187950 1.072126860 N1 N 0.282409940 0.607035310 0.620896850 N2 N 0.497977080 0.730316370 0.895695700 N3 N -0.311654560 0.468050180 1.001819320 N4 N 0.217994850 0.811470490 0.630304110 N5 N 0.433562660 0.934751820 0.905102600 N6 N -0.376069430 0.672485690 1.011226300 #END data_T2_00334 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 11.4635 _cell_length_b 7.1851 _cell_length_c 45.3596 _cell_angle_alpha 90.0 _cell_angle_beta 38.1448 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369966680 0.761976730 0.622091090 C2 C 0.351014150 0.619381550 0.650723910 C3 C 0.350967510 0.658476640 0.680784640 C4 C 0.331984030 0.508634270 0.703753870 C5 C 0.305255320 0.314564650 0.749236500 C6 C 0.539597340 0.700279850 0.569919050 C7 C 0.698178300 0.807406660 0.532017690 C8 C 0.837841870 0.725614880 0.487010310 C9 C 1.103878450 0.657146570 0.407042560 C10 C 0.196204530 0.736410180 0.637001420 C11 C 0.066005570 0.873896560 0.655523930 C12 C -0.083187150 0.822468680 0.666957820 C13 C -0.350266370 0.810036110 0.691160040 C14 C 0.336247240 0.425842510 0.609467250 C15 C 0.332667270 0.436490700 0.643855240 C16 C 0.313647540 0.286452150 0.666812920 C17 C 0.313594370 0.325318230 0.696869260 C18 C 0.521250620 0.517387770 0.563050290 C19 C 0.660857870 0.435378120 0.518045880 C20 C 0.819452780 0.542298360 0.480125580 C21 C 0.177857490 0.553517980 0.630132720 C22 C 0.028685780 0.501870130 0.641552100 C23 C -0.101576840 0.639153080 0.660073230 H1 H 0.384218840 0.904033670 0.627426930 H2 H 0.365120120 0.799730310 0.686091040 H3 H 0.712338310 0.948655330 0.537324470 H4 H 0.080174900 1.015139630 0.660830980 H5 H 0.335963810 0.604015500 0.747944130 H6 H 1.067095670 0.917656930 0.434664150 H7 H -0.264180290 1.057611230 0.694782070 H8 H 0.321997810 0.283781030 0.604132730 H9 H 0.299460890 0.145209080 0.661510100 H10 H 0.646678590 0.294130170 0.512743420 H11 H 0.014516400 0.360616530 0.636249650 H12 H 0.282626630 0.072323860 0.727975950 H13 H 1.013757770 0.385966560 0.414695450 H14 H -0.317515220 0.525920180 0.674812890 O1 O 0.295572020 0.258009490 0.776254560 O2 O 1.255854150 0.669964270 0.364781310 O3 O -0.492696740 0.853778360 0.706434050 N1 N 0.326471840 0.497876570 0.735444420 N2 N 1.010374970 0.791242760 0.442407730 N3 N -0.234841620 0.922167460 0.685702940 N4 N 0.297745660 0.211522220 0.724690110 N5 N 0.981649530 0.504887880 0.431653410 N6 N -0.263567670 0.635812400 0.674948720 #END data_T2_00335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.8677 _cell_length_b 12.8215 _cell_length_c 17.235 _cell_angle_alpha 62.5321 _cell_angle_beta 107.2266 _cell_angle_gamma 63.6596 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672654850 0.452227300 0.277938980 C2 C 0.589742950 0.624399230 0.218888240 C3 C 0.418327980 0.751796850 0.169252340 C4 C 0.367730250 0.899875430 0.119606280 C5 C 0.221576700 1.164161310 0.027958370 C6 C 0.735747660 0.415152830 0.218132480 C7 C 0.687111430 0.366583080 0.167844800 C8 C 0.759337000 0.338639180 0.117559960 C9 C 0.839872000 0.278052310 0.024750080 C10 C 0.839528920 0.342232740 0.396826180 C11 C 0.878121820 0.232398480 0.496790070 C12 C 1.037587650 0.143187090 0.596791390 C13 C 1.279127470 -0.030466970 0.781347640 C14 C 0.887677980 0.488952370 0.277960220 C15 C 0.706737540 0.644381040 0.218899970 C16 C 0.656310210 0.792442980 0.169276030 C17 C 0.484996800 0.919903740 0.119618090 C18 C 0.852742830 0.435134950 0.218144040 C19 C 0.925095890 0.407229940 0.167868400 C20 C 0.876603590 0.358667720 0.117571420 C21 C 0.956524230 0.362214860 0.396837860 C22 C 1.116104950 0.273045080 0.496813500 C23 C 1.154854050 0.163215260 0.596803260 H1 H 0.581775480 0.436712030 0.277927110 H2 H 0.327984690 0.736351880 0.169255650 H3 H 0.596757410 0.351150090 0.167840180 H4 H 0.787755300 0.216979270 0.496776020 H5 H 0.098718340 1.076508360 0.049067550 H6 H 0.664783430 0.265257330 0.046140820 H7 H 1.066891030 -0.017152930 0.738793370 H8 H 0.978547960 0.504478730 0.277966540 H9 H 0.746677950 0.807863310 0.169297230 H10 H 1.015453140 0.422662010 0.167881790 H11 H 1.206450240 0.288490350 0.496817410 H12 H 0.438838930 1.134599110 0.049101460 H13 H 1.004907360 0.323344310 0.046176510 H14 H 1.407013630 0.040935320 0.738827270 O1 O 0.108486930 1.304578430 -0.022655620 O2 O 0.851992800 0.239035200 -0.026487490 O3 O 1.380120590 -0.131874020 0.883262300 N1 N 0.210244010 1.048870770 0.063875610 N2 N 0.739713520 0.290060480 0.061123650 N3 N 1.115862040 0.025863380 0.709016990 N4 N 0.393423870 1.080156520 0.063894110 N5 N 0.922892580 0.321347230 0.061141440 N6 N 1.299041480 0.057149990 0.709035110 #END data_T2_00336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.5455 _cell_length_b 11.8091 _cell_length_c 22.4338 _cell_angle_alpha 90.0 _cell_angle_beta 111.9696 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.929295510 0.598756640 0.210574410 C2 C 0.804160740 0.511033320 0.181775510 C3 C 0.660515730 0.514838300 0.184047390 C4 C 0.562471540 0.426477320 0.154825830 C5 C 0.361611920 0.303621010 0.114654990 C6 C 1.065775240 0.533796890 0.256380520 C7 C 1.142153510 0.556736420 0.321403650 C8 C 1.264189080 0.487521670 0.354943200 C9 C 1.469496710 0.400013640 0.430594780 C10 C 0.973465250 0.639329420 0.155239670 C11 C 0.972165350 0.750998260 0.135202700 C12 C 1.016490390 0.770532830 0.083658850 C13 C 1.078367720 0.846818210 0.002278990 C14 C 1.010478200 0.434801390 0.154537520 C15 C 0.848332550 0.421825230 0.151285780 C16 C 0.750366740 0.333377010 0.122027190 C17 C 0.606745940 0.337061840 0.124265180 C18 C 1.109947330 0.444588120 0.225890680 C19 C 1.232005150 0.375273140 0.259382750 C20 C 1.308463700 0.398105810 0.324382640 C21 C 1.017637230 0.550120660 0.124749700 C22 C 1.062016710 0.569535910 0.073182270 C23 C 1.060764760 0.681117610 0.053098240 H1 H 0.894981350 0.668046310 0.234257100 H2 H 0.626404770 0.583742660 0.207590610 H3 H 1.108035730 0.625635120 0.344948280 H4 H 0.938040030 0.819890350 0.158749160 H5 H 0.348803360 0.451304770 0.164710750 H6 H 1.363083860 0.539560040 0.453952660 H7 H 1.004969440 0.948598290 0.061824530 H8 H 1.044784200 0.365507480 0.130854820 H9 H 0.784483260 0.264488760 0.098475270 H10 H 1.266115070 0.306379330 0.235832220 H11 H 1.096119940 0.500635400 0.049633800 H12 H 0.477217050 0.191963140 0.076072410 H13 H 1.491500520 0.280219660 0.365314350 H14 H 1.133386400 0.689256720 -0.026812950 O1 O 0.238465630 0.260464860 0.100909460 O2 O 1.570666830 0.376390910 0.480807510 O3 O 1.100288270 0.913631900 -0.034230650 N1 N 0.414414990 0.404088260 0.148272940 N2 N 1.363145420 0.486630580 0.418827950 N3 N 1.028217370 0.869240880 0.052051990 N4 N 0.483575210 0.264414160 0.100534720 N5 N 1.432305190 0.346955910 0.371089870 N6 N 1.097377080 0.729566290 0.004313690 #END data_T2_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 9.5798 _cell_length_b 39.4191 _cell_length_c 9.7309 _cell_angle_alpha 90.0 _cell_angle_beta 81.0283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301962960 0.650471270 0.749395610 C2 C 0.248206210 0.678623180 0.852375530 C3 C 0.107212330 0.686625310 0.898659760 C4 C 0.080011010 0.713246220 0.992891940 C5 C -0.019880080 0.754255220 1.145856830 C6 C 0.399993280 0.667657300 0.630530600 C7 C 0.386650800 0.666440810 0.490228020 C8 C 0.487138760 0.683837870 0.397835370 C9 C 0.622906810 0.707819170 0.206384570 C10 C 0.396172930 0.627775430 0.823620550 C11 C 0.379583300 0.593027660 0.845726370 C12 C 0.476814190 0.576886130 0.915790970 C13 C 0.606566170 0.538969540 1.024176840 C14 C 0.504465260 0.683586700 0.834690510 C15 C 0.358388100 0.696641280 0.898784480 C16 C 0.331336720 0.723276560 0.993061940 C17 C 0.190449000 0.731306180 1.039408890 C18 C 0.510175810 0.685675540 0.676939750 C19 C 0.610777340 0.703092490 0.584631400 C20 C 0.597576980 0.701897950 0.444352120 C21 C 0.506355500 0.645793670 0.870029930 C22 C 0.603708670 0.629679160 0.940128900 C23 C 0.587251990 0.594946030 0.962307830 H1 H 0.216376850 0.636476680 0.713349420 H2 H 0.022123300 0.672706610 0.862822890 H3 H 0.301555590 0.652524350 0.454391840 H4 H 0.294481010 0.579113810 0.809890410 H5 H -0.144286210 0.720693490 1.048502480 H6 H 0.444194990 0.678178190 0.188412160 H7 H 0.429210990 0.523600990 0.937123440 H8 H 0.590045100 0.697582980 0.870740050 H9 H 0.416435830 0.737189000 1.028909870 H10 H 0.695870420 0.717007130 0.620479900 H11 H 0.688795280 0.643596430 0.975977030 H12 H 0.176028920 0.773074880 1.183420630 H13 H 0.764512470 0.730559060 0.323329070 H14 H 0.749528220 0.575982280 1.072039000 O1 O -0.105536890 0.771915050 1.217485310 O2 O 0.667404060 0.716070590 0.087812320 O3 O 0.647711360 0.513045280 1.071208620 N1 N -0.045352230 0.727615700 1.058705920 N2 N 0.505093190 0.687851590 0.254191650 N3 N 0.491103510 0.543261220 0.954482990 N4 N 0.127160820 0.755826800 1.131369130 N5 N 0.677605850 0.716062900 0.326854850 N6 N 0.663616350 0.571472490 1.027146570 #END data_T2_00338 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 18.6363 _cell_length_b 7.9663 _cell_length_c 19.3312 _cell_angle_alpha 90.0 _cell_angle_beta 81.6927 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280748940 0.532384690 0.766010370 C2 C 0.302271630 0.648508180 0.703430590 C3 C 0.300660380 0.608110800 0.633627590 C4 C 0.322451670 0.731766310 0.584221960 C5 C 0.352467920 0.888352440 0.484126920 C6 C 0.346661700 0.523259740 0.804725590 C7 C 0.382393300 0.377520220 0.820109620 C8 C 0.441529230 0.395813870 0.855916330 C9 C 0.540456000 0.357951010 0.913088850 C10 C 0.221767150 0.624990980 0.814715830 C11 C 0.152473150 0.564820550 0.838476370 C12 C 0.106556740 0.668708240 0.882655910 C13 C 0.011598870 0.788821490 0.955277760 C14 C 0.322371500 0.824262330 0.802330870 C15 C 0.324918430 0.807319040 0.723192760 C16 C 0.346727060 0.931153370 0.673826260 C17 C 0.345151100 0.890946460 0.604030030 C18 C 0.369308760 0.682071580 0.824487830 C19 C 0.428460480 0.700566300 0.860308580 C20 C 0.464228930 0.554994180 0.875724410 C21 C 0.244414120 0.783803030 0.834478050 C22 C 0.198540210 0.887864660 0.878675150 C23 C 0.129256090 0.827888030 0.902463980 H1 H 0.263159190 0.409030490 0.750657980 H2 H 0.283163020 0.485462230 0.618369550 H3 H 0.364899650 0.254872360 0.804846910 H4 H 0.134984020 0.442173100 0.823208330 H5 H 0.315246030 0.639762320 0.480755060 H6 H 0.487344720 0.154177320 0.873477030 H7 H 0.003177690 0.548652700 0.912083870 H8 H 0.339963280 0.947618640 0.817678680 H9 H 0.364210360 1.053807190 0.689092730 H10 H 0.445947430 0.823220770 0.875570480 H11 H 0.216031860 1.010519390 0.893932030 H12 H 0.381083810 1.101449780 0.538206410 H13 H 0.553181910 0.615864190 0.930929980 H14 H 0.069016050 1.010338970 0.969536490 O1 O 0.362776030 0.930872490 0.423381840 O2 O 0.588810640 0.293087690 0.939203510 O3 O -0.047111790 0.811212460 0.989902790 N1 N 0.327417320 0.733858560 0.511762930 N2 N 0.488402550 0.279651140 0.879100710 N3 N 0.035529940 0.648613760 0.915230250 N4 N 0.362875600 0.982510710 0.542704770 N5 N 0.523861220 0.528303390 0.910042190 N6 N 0.070988420 0.897266410 0.946171790 #END data_T2_00339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.8727 _cell_length_b 13.1001 _cell_length_c 22.1244 _cell_angle_alpha 90.0 _cell_angle_beta 152.3178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388903780 1.358423690 0.479086830 C2 C 0.379585170 1.326642360 0.533043920 C3 C 0.400716010 1.231557950 0.584819600 C4 C 0.387452670 1.217691660 0.629034140 C5 C 0.377972940 1.156628770 0.713916610 C6 C 0.298113480 1.394084100 0.339451030 C7 C 0.250714050 1.355711930 0.228397630 C8 C 0.168911410 1.398579710 0.109752570 C9 C 0.032951130 1.442228450 -0.105916310 C10 C 0.447183520 1.453392060 0.555577680 C11 C 0.525145850 1.464872600 0.626295720 C12 C 0.568738470 1.557600210 0.689474410 C13 C 0.664208680 1.693267500 0.809383590 C14 C 0.327720160 1.502960360 0.465630730 C15 C 0.346295140 1.405285050 0.525722420 C16 C 0.332999640 1.391527460 0.569926790 C17 C 0.354085300 1.296517160 0.621695710 C18 C 0.264823110 1.472727190 0.332129340 C19 C 0.182997010 1.515683000 0.213504790 C20 C 0.135543700 1.477405270 0.102413750 C21 C 0.413893270 1.532035250 0.548256180 C22 C 0.457429010 1.624842760 0.611402660 C23 C 0.535371220 1.636425590 0.682136020 H1 H 0.414760980 1.297336230 0.484774480 H2 H 0.426433510 1.170828170 0.590481900 H3 H 0.276428320 1.294976670 0.234058370 H4 H 0.550856090 1.404130950 0.631954180 H5 H 0.424702730 1.065474750 0.704149500 H6 H 0.108838610 1.326949170 -0.046407730 H7 H 0.686757520 1.556760470 0.791565450 H8 H 0.301861760 1.564043140 0.459944520 H9 H 0.307296950 1.452270120 0.564280710 H10 H 0.157291100 1.576420310 0.207857120 H11 H 0.431718760 1.685573960 0.605752090 H12 H 0.327923570 1.294100740 0.682864930 H13 H 0.012059710 1.555576860 -0.067692970 H14 H 0.589977310 1.785387440 0.770278520 O1 O 0.381951400 1.101142970 0.762818080 O2 O -0.032910380 1.444580920 -0.222987070 O3 O 0.726151420 1.746416120 0.877646290 N1 N 0.401218760 1.134440350 0.684957760 N2 N 0.105758340 1.379009810 -0.017104970 N3 N 0.646318230 1.593982270 0.766685160 N4 N 0.349096300 1.257572160 0.673494550 N5 N 0.053635520 1.502141210 -0.028568400 N6 N 0.594195590 1.717113910 0.755222060 #END data_T2_00340 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 12.78 _cell_length_b 7.2964 _cell_length_c 27.2609 _cell_angle_alpha 90.0 _cell_angle_beta 116.1162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218401990 0.788187510 0.184614010 C2 C 0.237705590 0.834313680 0.134466390 C3 C 0.288720600 0.720159420 0.110183280 C4 C 0.298386120 0.787703700 0.064628940 C5 C 0.334303010 0.833047930 -0.010155490 C6 C 0.279298370 0.939280090 0.226441570 C7 C 0.365309890 0.913412610 0.279513990 C8 C 0.409967080 1.069262400 0.311332470 C9 C 0.510447020 1.277566130 0.379341390 C10 C 0.087854280 0.812035890 0.167057610 C11 C 0.012883500 0.679153820 0.170176470 C12 C -0.103480490 0.727957170 0.152025120 C13 C -0.300180640 0.738694460 0.127807200 C14 C 0.144800280 1.111470740 0.146778640 C15 C 0.197658690 1.010212430 0.113880200 C16 C 0.207260000 1.077960820 0.068308100 C17 C 0.258246070 0.964011330 0.043994840 C18 C 0.239251400 1.115180050 0.205855260 C19 C 0.283848480 1.271217710 0.237638280 C20 C 0.369827300 1.245570610 0.290698410 C21 C 0.047807120 0.987935850 0.146471210 C22 C -0.068577250 1.036957100 0.128301100 C23 C -0.143620520 0.904264400 0.131391080 H1 H 0.249510210 0.651559160 0.200603200 H2 H 0.319637410 0.584306370 0.126081460 H3 H 0.396233500 0.777560840 0.295410980 H4 H 0.043815320 0.543303720 0.186072270 H5 H 0.379608860 0.587232500 0.034627050 H6 H 0.540860220 0.994188290 0.391214110 H7 H -0.201262700 0.500843590 0.160923780 H8 H 0.113696250 1.248098620 0.130787430 H9 H 0.176319760 1.213803710 0.052408160 H10 H 0.252914960 1.407061900 0.221737210 H11 H -0.099502450 1.172803510 0.112399070 H12 H 0.263186560 1.098596760 -0.025220310 H13 H 0.424436570 1.505553050 0.331367480 H14 H -0.317684550 1.012209500 0.101077500 O1 O 0.365220520 0.809407050 -0.045756610 O2 O 0.577003100 1.343914930 0.422598820 O3 O -0.397725610 0.695933110 0.120121680 N1 N 0.343703980 0.712114390 0.031220940 N2 N 0.494548320 1.092777240 0.364764910 N3 N -0.199611510 0.631330270 0.149371800 N4 N 0.281001950 0.987521030 -0.001011180 N5 N 0.431846890 1.368184170 0.332532730 N6 N -0.262313350 0.906737240 0.117139480 #END data_T2_00341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 52.2571 _cell_length_b 15.0851 _cell_length_c 9.7573 _cell_angle_alpha 90.0 _cell_angle_beta 47.0224 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176349540 0.667090770 0.541677780 C2 C 0.177613990 0.666613490 0.693753700 C3 C 0.202557290 0.624033610 0.683057310 C4 C 0.199135100 0.631585750 0.837017080 C5 C 0.205200020 0.623619340 1.049300070 C6 C 0.140330070 0.631066310 0.633729910 C7 C 0.133914760 0.558579440 0.572566140 C8 C 0.099127260 0.536226740 0.676036890 C9 C 0.047308750 0.473079820 0.795121100 C10 C 0.176592770 0.764613560 0.497845390 C11 C 0.200676880 0.804426100 0.322440500 C12 C 0.196398060 0.894400100 0.311645610 C13 C 0.200887140 1.038563190 0.219845380 C14 C 0.125879000 0.756307390 0.834593360 C15 C 0.150152920 0.715156420 0.853129160 C16 C 0.146697820 0.722776340 1.007248460 C17 C 0.171610200 0.680241560 0.996763050 C18 C 0.112868790 0.679609440 0.793106550 C19 C 0.078054730 0.657323180 0.896760860 C20 C 0.071602240 0.584882440 0.835783450 C21 C 0.149131510 0.813156840 0.657222060 C22 C 0.144817110 0.903169140 0.646633470 C23 C 0.168873210 0.943055860 0.471391160 H1 H 0.197679970 0.629384070 0.417887340 H2 H 0.223766850 0.586551450 0.559958620 H3 H 0.155124270 0.521092800 0.449476010 H4 H 0.221886250 0.766934030 0.199360320 H5 H 0.240546890 0.560502670 0.787115780 H6 H 0.095997100 0.422689190 0.554402800 H7 H 0.236601560 0.940385650 0.027757550 H8 H 0.104549020 0.794011440 0.958390550 H9 H 0.125490640 0.760274380 1.130324280 H10 H 0.056847480 0.694816820 1.019845080 H11 H 0.123609570 0.940657280 0.769727740 H12 H 0.160713390 0.701624280 1.250444710 H13 H 0.016163390 0.563811680 1.017729720 H14 H 0.156767540 1.081506920 0.491086100 O1 O 0.216149360 0.605785600 1.122421160 O2 O 0.026292790 0.424783590 0.816755050 O3 O 0.210969730 1.104743650 0.125048410 N1 N 0.218929980 0.598279590 0.872636420 N2 N 0.083720150 0.469362920 0.654975890 N3 N 0.215232370 0.953599730 0.162351790 N4 N 0.175933860 0.674283930 1.122172380 N5 N 0.040724000 0.545366880 0.904512710 N6 N 0.172236230 1.029603990 0.411888570 #END data_T2_00342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.9061 _cell_length_b 9.8333 _cell_length_c 18.3072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119220020 0.283894640 0.484690920 C2 C 0.138206190 0.392452800 0.533117070 C3 C 0.135215640 0.532488010 0.523569190 C4 C 0.154741820 0.614632450 0.573768970 C5 C 0.180956370 0.791522760 0.640325080 C6 C 0.152874500 0.192695140 0.458288730 C7 C 0.162225150 0.164736100 0.385803950 C8 C 0.194092060 0.078837830 0.373055570 C9 C 0.243076430 -0.054408190 0.323441120 C10 C 0.093964860 0.196059310 0.535366080 C11 C 0.053779070 0.170975390 0.527708230 C12 C 0.036097160 0.087964180 0.579805190 C13 C -0.006365520 -0.039946880 0.649871190 C14 C 0.159273270 0.180841840 0.590993170 C15 C 0.159999150 0.336381450 0.590956210 C16 C 0.179545490 0.418431710 0.641221780 C17 C 0.176585450 0.558430790 0.631742620 C18 C 0.174667670 0.136623480 0.516128200 C19 C 0.206555490 0.050678870 0.503457820 C20 C 0.215935840 0.022636070 0.431029210 C21 C 0.115757980 0.139987670 0.593205670 C22 C 0.098109220 0.056918700 0.645361330 C23 C 0.057940710 0.031762560 0.637778710 H1 H 0.102293080 0.327451790 0.439765130 H2 H 0.118381200 0.575785220 0.478902100 H3 H 0.145392720 0.208041520 0.341136550 H4 H 0.036949050 0.214290130 0.483040240 H5 H 0.145753530 0.825777980 0.547592420 H6 H 0.202621930 0.051315120 0.257484670 H7 H -0.025740340 0.064586510 0.556338210 H8 H 0.176201410 0.137293020 0.635919700 H9 H 0.196372860 0.375121010 0.685894240 H10 H 0.223384830 0.007376180 0.548129950 H11 H 0.114941070 0.013624660 0.690032730 H12 H 0.209109040 0.662770440 0.715739670 H13 H 0.265977100 -0.111695390 0.425631680 H14 H 0.037615410 -0.098423580 0.724484670 O1 O 0.189401460 0.904725580 0.661072210 O2 O 0.264091310 -0.112493090 0.280035330 O3 O -0.035847460 -0.095046110 0.672563910 N1 N 0.157899700 0.755086830 0.580326710 N2 N 0.211097200 0.030680680 0.308963800 N3 N -0.002505830 0.043060080 0.588492490 N4 N 0.192021180 0.667295240 0.670886210 N5 N 0.245218890 -0.057110310 0.399523280 N6 N 0.031615770 -0.044731020 0.679052180 #END data_T2_00343 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 21.8261 _cell_length_b 47.3374 _cell_length_c 8.5316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842931750 0.447220640 0.444784500 C2 C 0.835590450 0.476922750 0.512863080 C3 C 0.791935250 0.496757520 0.467839380 C4 C 0.792798900 0.522705360 0.544368740 C5 C 0.774962580 0.567930040 0.632520280 C6 C 0.908988840 0.445295640 0.385833340 C7 C 0.927067190 0.438534020 0.233960800 C8 C 0.989677480 0.437876640 0.203627540 C9 C 1.085792430 0.433997100 0.094570450 C10 C 0.838381070 0.426870590 0.583574060 C11 C 0.797073210 0.404624010 0.597998660 C12 C 0.800279290 0.388479780 0.734006530 C13 C 0.786756250 0.356019000 0.931951150 C14 C 0.922144780 0.458084810 0.661065880 C15 C 0.878690360 0.482833900 0.630542040 C16 C 0.879606140 0.508781660 0.707214070 C17 C 0.835998980 0.528630250 0.662321350 C18 C 0.952089080 0.451206860 0.503512890 C19 C 1.014738970 0.450558340 0.473338060 C20 C 1.032877770 0.443801590 0.321580050 C21 C 0.881481240 0.432781800 0.701253880 C22 C 0.884744580 0.416648260 0.837374330 C23 C 0.843479260 0.394404630 0.851958920 H1 H 0.809453760 0.442630140 0.353377790 H2 H 0.758646640 0.492189830 0.376963930 H3 H 0.893778650 0.433968480 0.143081840 H4 H 0.763784920 0.400060950 0.507115150 H5 H 0.721403030 0.549596560 0.454741230 H6 H 1.005968480 0.426977760 -0.037748780 H7 H 0.732194010 0.355595260 0.728880160 H8 H 0.955621880 0.462677220 0.752471800 H9 H 0.912890180 0.513344620 0.798107830 H10 H 1.048023090 0.455123390 0.564228330 H11 H 0.918029230 0.421215700 0.928259810 H12 H 0.846700940 0.566781260 0.796851870 H13 H 1.131266800 0.444161830 0.304362160 H14 H 0.857492900 0.372779590 1.070989500 O1 O 0.753184440 0.591268610 0.648632180 O2 O 1.126942350 0.430213610 0.001784530 O3 O 0.767353200 0.336460270 1.008706710 N1 N 0.756672270 0.546739800 0.528971650 N2 N 1.022850700 0.432047910 0.068297730 N3 N 0.766780100 0.365272660 0.785365160 N4 N 0.824154270 0.555994960 0.713223140 N5 N 1.090332760 0.441303240 0.252548920 N6 N 0.834262110 0.374527960 0.969616870 #END data_T2_00344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0913 _cell_length_b 16.2637 _cell_length_c 15.6258 _cell_angle_alpha 90.0 _cell_angle_beta 91.6621 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184342590 0.534037070 0.540875900 C2 C 0.258702610 0.514173650 0.548365120 C3 C 0.300822750 0.531719650 0.618266760 C4 C 0.367204510 0.508549490 0.612613240 C5 C 0.479134270 0.483578510 0.635161550 C6 C 0.174831270 0.586020580 0.459857790 C7 C 0.146418790 0.664001260 0.455320220 C8 C 0.142246390 0.701272440 0.375209660 C9 C 0.123959050 0.787839640 0.260348490 C10 C 0.148990220 0.452359760 0.522472280 C11 C 0.098869510 0.417937080 0.570603270 C12 C 0.072988190 0.342775570 0.543178820 C13 C 0.014638140 0.221835920 0.525557200 C14 C 0.227481900 0.461582950 0.406436350 C15 C 0.282174630 0.474751260 0.475216370 C16 C 0.348568130 0.451529250 0.469472570 C17 C 0.390731110 0.469035400 0.539294470 C18 C 0.198303490 0.546598040 0.386708550 C19 C 0.194164790 0.583809990 0.306524530 C20 C 0.165773110 0.661758490 0.301890630 C21 C 0.172462470 0.412937060 0.449323060 C22 C 0.146615230 0.337746440 0.421808310 C23 C 0.096514710 0.303261530 0.469860210 H1 H 0.166113000 0.564658700 0.597694560 H2 H 0.282690190 0.562159280 0.674761230 H3 H 0.128290900 0.694443850 0.511815590 H4 H 0.080746950 0.448383390 0.627099570 H5 H 0.421928260 0.542083130 0.727842170 H6 H 0.096758220 0.820631150 0.384698670 H7 H -0.003309580 0.302452450 0.627507020 H8 H 0.245715820 0.430962450 0.349619490 H9 H 0.366691270 0.421076250 0.412980530 H10 H 0.212292490 0.553359930 0.250033360 H11 H 0.164748060 0.307300270 0.365317680 H12 H 0.490165190 0.427476240 0.515187790 H13 H 0.164993700 0.706023910 0.172043500 H14 H 0.064926370 0.187846340 0.414851410 O1 O 0.534449470 0.480698990 0.667858010 O2 O 0.107352890 0.846548870 0.217160110 O3 O -0.024072470 0.165952510 0.536078760 N1 N 0.421504560 0.516476930 0.669227340 N2 N 0.117353850 0.777031840 0.348257610 N3 N 0.023737890 0.292350190 0.575360560 N4 N 0.458254960 0.454752710 0.554697530 N5 N 0.154104650 0.715307890 0.233727790 N6 N 0.060488670 0.230625960 0.460830740 #END data_T2_00345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0529 _cell_length_b 20.7058 _cell_length_c 17.4699 _cell_angle_alpha 90.0 _cell_angle_beta 141.5017 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618882640 0.724645450 0.311747190 C2 C 0.612953960 0.758765960 0.231443860 C3 C 0.639519160 0.824688400 0.231103190 C4 C 0.628657780 0.846383710 0.150945120 C5 C 0.624907570 0.905739740 0.037830600 C6 C 0.406412660 0.688643570 0.223401860 C7 C 0.259244000 0.695595400 0.216283590 C8 C 0.074627150 0.658301410 0.129356490 C9 C -0.249766940 0.608786850 0.003766130 C10 C 0.791793270 0.672696780 0.383316930 C11 C 0.968713080 0.666256190 0.510661830 C12 C 1.108270700 0.615570870 0.558229960 C13 C 1.382175540 0.541343720 0.680862170 C14 C 0.552323080 0.645933220 0.169766840 C15 C 0.576738960 0.715938450 0.154192370 C16 C 0.565852960 0.737571670 0.073963190 C17 C 0.592358700 0.803456640 0.073514050 C18 C 0.370197100 0.645815840 0.146149690 C19 C 0.185577080 0.608477860 0.059141850 C20 C 0.038327330 0.615374290 0.051924960 C21 C 0.755578020 0.629869030 0.306064830 C22 C 0.895046110 0.579139120 0.353520820 C23 C 1.071971800 0.572643870 0.480799120 H1 H 0.647010790 0.757913120 0.371749470 H2 H 0.667507420 0.857760730 0.290776000 H3 H 0.287223730 0.728671370 0.275949610 H4 H 0.996682170 0.699336360 0.570319800 H5 H 0.674231600 0.949364440 0.167270570 H6 H -0.126523990 0.677498510 0.136093490 H7 H 1.367525560 0.615766740 0.755964750 H8 H 0.524191650 0.612669000 0.109759920 H9 H 0.537903250 0.704492240 0.014311810 H10 H 0.157618900 0.575401990 -0.000516220 H11 H 0.867076570 0.546067180 0.293854540 H12 H 0.568949060 0.824858550 -0.057311470 H13 H -0.231805740 0.552991370 -0.088487170 H14 H 1.262240420 0.491259910 0.531382440 O1 O 0.632859890 0.950370900 -0.003254800 O2 O -0.418866770 0.593287230 -0.044193520 O3 O 1.543477200 0.512212620 0.769964020 N1 N 0.647635630 0.907595110 0.127470990 N2 N -0.101394580 0.653302340 0.098296050 N3 N 1.296074180 0.595547620 0.678110050 N4 N 0.590933640 0.840539560 0.006517500 N5 N -0.158097480 0.586247050 -0.022658120 N6 N 1.239371890 0.528492230 0.557156070 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.15 _cell_length_b 19.9404 _cell_length_c 22.0026 _cell_angle_alpha 90.0 _cell_angle_beta 60.449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355252980 0.937410140 0.088420570 C2 C 0.333837670 1.002439620 0.071479990 C3 C 0.348519130 1.067137170 0.081117060 C4 C 0.324370650 1.119952330 0.062357600 C5 C 0.296744720 1.222621330 0.040146360 C6 C 0.299989310 0.898389170 0.138654730 C7 C 0.286197100 0.875581610 0.204795770 C8 C 0.233572440 0.840866450 0.242547200 C9 C 0.153400080 0.781990490 0.324621310 C10 C 0.384700100 0.896922520 0.020562050 C11 C 0.442143120 0.872906030 -0.012608900 C12 C 0.460772250 0.836987350 -0.074195660 C13 C 0.512105960 0.775893760 -0.175461160 C14 C 0.286175370 0.916240910 0.037888160 C15 C 0.296252500 0.990921290 0.043985240 C16 C 0.272065870 1.043707550 0.025189030 C17 C 0.286698140 1.108407270 0.034798870 C18 C 0.262403840 0.886870820 0.111159880 C19 C 0.209743050 0.852151880 0.148867140 C20 C 0.195899700 0.829321380 0.214988610 C21 C 0.347114660 0.885404200 -0.006932930 C22 C 0.365689390 0.849476360 -0.068537060 C23 C 0.423099850 0.825442270 -0.101754360 H1 H 0.384446400 0.946359100 0.109777350 H2 H 0.377551100 1.076028900 0.102345790 H3 H 0.315226720 0.884477770 0.226026960 H4 H 0.471169870 0.881807200 0.008625400 H5 H 0.353403920 1.214369210 0.082055040 H6 H 0.222174670 0.810964650 0.342489420 H7 H 0.550569310 0.805400050 -0.115338700 H8 H 0.256980730 0.907296390 0.016532220 H9 H 0.243043180 1.034808360 0.003948750 H10 H 0.180718020 0.843256990 0.127629300 H11 H 0.336661330 0.840586170 -0.089771620 H12 H 0.244138110 1.180883920 0.002123560 H13 H 0.112909160 0.777477820 0.262557700 H14 H 0.441303020 0.771913490 -0.195269420 O1 O 0.291890850 1.282506320 0.035489800 O2 O 0.119533450 0.752654190 0.377549390 O3 O 0.550859180 0.745353750 -0.223780430 N1 N 0.329617300 1.189142400 0.064969010 N2 N 0.206863120 0.811811820 0.308579810 N3 N 0.514031170 0.806588870 -0.119651920 N4 N 0.270769820 1.171108030 0.021920040 N5 N 0.148015390 0.793777800 0.265531060 N6 N 0.455183530 0.788554810 -0.162700900 #END data_T2_00347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9221 _cell_length_b 11.991 _cell_length_c 16.6516 _cell_angle_alpha 90.0 _cell_angle_beta 74.2393 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176030890 0.571300820 0.881563000 C2 C 0.131128510 0.628440210 0.940678440 C3 C 0.115028300 0.736739680 0.932890870 C4 C 0.073177410 0.773459210 0.993416450 C5 C 0.007183550 0.872494870 1.075309730 C6 C 0.209449000 0.533583370 0.935573110 C7 C 0.259220380 0.562115650 0.923499450 C8 C 0.283255440 0.519039050 0.979732690 C9 C 0.338855600 0.470798850 1.053694480 C10 C 0.156187100 0.464750580 0.851534330 C11 C 0.161155700 0.435427820 0.768799750 C12 C 0.140373680 0.334488640 0.754355490 C13 C 0.113257290 0.179461050 0.697876260 C14 C 0.130223230 0.443903430 1.003088000 C15 C 0.106204560 0.559122970 1.006800240 C16 C 0.064329590 0.595739430 1.067391490 C17 C 0.048195480 0.703980850 1.059691950 C18 C 0.184524910 0.464265810 1.001695410 C19 C 0.208521060 0.421114090 1.058001550 C20 C 0.258273540 0.449560680 1.046008480 C21 C 0.131262940 0.395432930 0.917656620 C22 C 0.110456760 0.294427060 0.903301180 C23 C 0.115391820 0.265010360 0.820630810 H1 H 0.195389580 0.625145530 0.830204750 H2 H 0.134276490 0.790265660 0.881818400 H3 H 0.278467670 0.615648660 0.872430950 H4 H 0.180402120 0.488969030 0.717735920 H5 H 0.055744140 0.942418400 0.967958590 H6 H 0.359392000 0.574655400 0.948164490 H7 H 0.152847750 0.307955750 0.622419820 H8 H 0.110862900 0.390064880 1.054449090 H9 H 0.045079550 0.542197360 1.118452040 H10 H 0.189270160 0.367578900 1.109065990 H11 H 0.091205190 0.240899710 0.954370370 H12 H -0.016713680 0.740902980 1.160184780 H13 H 0.286934770 0.373137800 1.140389860 H14 H 0.080390840 0.106439030 0.814646090 O1 O -0.022362600 0.946369570 1.102234060 O2 O 0.376460230 0.463326160 1.076229840 O3 O 0.105172960 0.113042880 0.648387660 N1 N 0.047659360 0.874333050 1.004435330 N2 N 0.331685340 0.530345680 0.985927480 N3 N 0.138501490 0.280863850 0.681231390 N4 N 0.008635590 0.765802200 1.107962960 N5 N 0.292661510 0.421815380 1.089455500 N6 N 0.099477550 0.172333300 0.784759360 #END data_T2_00348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9547 _cell_length_b 13.1686 _cell_length_c 22.2254 _cell_angle_alpha 90.0 _cell_angle_beta 117.2389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427015360 0.502315020 0.640412680 C2 C 0.442273240 0.400144170 0.611362590 C3 C 0.465994690 0.386251740 0.554871670 C4 C 0.476822510 0.286766200 0.536478050 C5 C 0.502405040 0.140519410 0.485885810 C6 C 0.274964170 0.499499500 0.641918700 C7 C 0.157955770 0.569163680 0.611118490 C8 C 0.028033630 0.553257350 0.618428860 C9 C -0.206124310 0.561265900 0.615281630 C10 C 0.548151590 0.503179790 0.714333860 C11 C 0.660887000 0.575914760 0.744415720 C12 C 0.760770640 0.563075350 0.812620150 C13 C 0.950744800 0.576740420 0.921857280 C14 C 0.404091040 0.350052010 0.708220600 C15 C 0.429800150 0.317297830 0.648257040 C16 C 0.440622790 0.217731090 0.629919810 C17 C 0.464320520 0.203727230 0.573458290 C18 C 0.262490790 0.416652600 0.678813300 C19 C 0.132583660 0.400641120 0.686167330 C20 C 0.015531150 0.470218200 0.655409040 C21 C 0.535678440 0.420332810 0.751228540 C22 C 0.635514690 0.407393200 0.819464080 C23 C 0.748268740 0.480036610 0.849600350 H1 H 0.436703030 0.566663200 0.611753410 H2 H 0.475640530 0.450238610 0.526383940 H3 H 0.167596430 0.633146240 0.582626250 H4 H 0.670521100 0.639892480 0.715918150 H5 H 0.513199450 0.285081620 0.448180130 H6 H -0.135454230 0.670281930 0.566648300 H7 H 0.923667240 0.684432310 0.847308300 H8 H 0.394401920 0.285699520 0.736876310 H9 H 0.431002830 0.153751660 0.658419650 H10 H 0.122958540 0.336657480 0.714662740 H11 H 0.625882450 0.343404880 0.847954300 H12 H 0.476938350 0.044234530 0.555437790 H13 H -0.171715070 0.429436220 0.673907170 H14 H 0.887404070 0.443586240 0.954566410 O1 O 0.519984950 0.082685470 0.447736380 O2 O -0.331971020 0.588627250 0.603343470 O3 O 1.059122790 0.607205110 0.971967860 N1 N 0.499708750 0.246416790 0.484078470 N2 N -0.107041520 0.606719450 0.594883700 N3 N 0.883610870 0.619972680 0.857412730 N4 N 0.480179700 0.116703290 0.541844610 N5 N -0.126571130 0.477005560 0.652649470 N6 N 0.864081710 0.490258700 0.915178700 #END data_T2_00349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1161 _cell_length_b 12.923 _cell_length_c 18.4137 _cell_angle_alpha 90.0 _cell_angle_beta 115.0923 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684136180 0.746239020 0.053189970 C2 C 0.586073550 0.782971540 -0.029899510 C3 C 0.455578810 0.814072680 -0.051204040 C4 C 0.382140310 0.844957380 -0.130222430 C5 C 0.221673620 0.902034570 -0.250870240 C6 C 0.730246920 0.638649130 0.041241400 C7 C 0.720993450 0.548360510 0.079762380 C8 C 0.768837210 0.457834090 0.060588270 C9 C 0.832213720 0.290853030 0.050393310 C10 C 0.805556780 0.816846000 0.078029750 C11 C 0.859592830 0.876424810 0.147466590 C12 C 0.970732410 0.935808030 0.159212140 C13 C 1.150922060 1.045503120 0.206079440 C14 C 0.785707020 0.745855420 -0.049469500 C15 C 0.641338600 0.782762820 -0.085756500 C16 C 0.567994940 0.813648170 -0.164824780 C17 C 0.437533800 0.844748250 -0.186209300 C18 C 0.785512170 0.638440270 -0.014616030 C19 C 0.833410530 0.547936100 -0.033859670 C20 C 0.824230650 0.457624660 0.004601190 C21 C 0.860822080 0.816637330 0.022172280 C22 C 0.972009300 0.876000150 0.033845180 C23 C 1.026125880 0.935598930 0.103225430 H1 H 0.641205300 0.746401410 0.096574470 H2 H 0.412907740 0.814240900 -0.008060010 H3 H 0.678312990 0.548526830 0.122901800 H4 H 0.816901520 0.876588500 0.190600740 H5 H 0.184712150 0.889158820 -0.148321640 H6 H 0.743675610 0.329622980 0.127492090 H7 H 1.035424510 1.020515980 0.270008490 H8 H 0.828629480 0.745693570 -0.092858130 H9 H 0.610686430 0.813494380 -0.207958790 H10 H 0.876092840 0.547780390 -0.076998200 H11 H 1.014681210 0.875841350 -0.009298510 H12 H 0.345375610 0.888552140 -0.310706620 H13 H 0.904342010 0.329015980 -0.034891550 H14 H 1.196089810 1.019907540 0.107624250 O1 O 0.117763740 0.933612460 -0.302037040 O2 O 0.851939930 0.198701920 0.060233160 O3 O 1.235119740 1.106152010 0.247412790 N1 N 0.252150390 0.879798740 -0.170831050 N2 N 0.774979510 0.356413880 0.087152560 N3 N 1.047900440 1.002636590 0.220471910 N4 N 0.338679550 0.879472070 -0.258287000 N5 N 0.861507940 0.356086980 -0.000303820 N6 N 1.134429110 1.002309990 0.133015540 #END data_T2_00350 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 33.4418 _cell_length_b 40.3831 _cell_length_c 7.3167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824613620 0.409515980 0.528047290 C2 C 0.817373300 0.373189810 0.577191960 C3 C 0.814664820 0.347000760 0.454163500 C4 C 0.807950150 0.315624410 0.526416560 C5 C 0.797297710 0.259979360 0.574503100 C6 C 0.789717830 0.428936450 0.610399700 C7 C 0.763744860 0.449630520 0.515296030 C8 C 0.733764350 0.465149910 0.615486800 C9 C 0.680179640 0.496054420 0.715132660 C10 C 0.861886850 0.420119490 0.634165260 C11 C 0.896602370 0.433386930 0.559037770 C12 C 0.927325820 0.441475000 0.679205750 C13 C 0.985776460 0.458662450 0.815720840 C14 C 0.817494390 0.400299270 0.875512260 C15 C 0.813499760 0.368175040 0.766248070 C16 C 0.806785500 0.336799980 0.838728710 C17 C 0.804067630 0.310597980 0.715912170 C18 C 0.785844200 0.423921630 0.799456960 C19 C 0.755865450 0.439429560 0.899865230 C20 C 0.729881680 0.460123460 0.804982770 C21 C 0.858013290 0.415104650 0.823222690 C22 C 0.888722930 0.423186060 0.943604790 C23 C 0.923443330 0.436448590 0.868700970 H1 H 0.827621830 0.413410140 0.381198220 H2 H 0.817660370 0.350875160 0.308156750 H3 H 0.766738350 0.453502990 0.369286820 H4 H 0.899593350 0.437257220 0.413025580 H5 H 0.804936360 0.279515110 0.310450890 H6 H 0.697717180 0.495645030 0.439200710 H7 H 0.977490450 0.461404250 0.531282520 H8 H 0.814485100 0.396403050 1.022359190 H9 H 0.803797930 0.332928260 0.984741070 H10 H 0.752875850 0.435555960 1.045875180 H11 H 0.885730700 0.419310440 1.089612130 H12 H 0.793675370 0.264936320 0.860065570 H13 H 0.686456510 0.481066960 0.988816400 H14 H 0.966229120 0.446826130 1.080898010 O1 O 0.792487210 0.230638200 0.548735400 O2 O 0.651665040 0.514513590 0.717843850 O3 O 1.019129460 0.469536370 0.838783600 N1 N 0.803747560 0.284726030 0.444786370 N2 N 0.703452620 0.486887200 0.565212840 N3 N 0.965142230 0.454868680 0.651349810 N4 N 0.797682780 0.276874340 0.740793760 N5 N 0.697387630 0.479035360 0.861220170 N6 N 0.959077350 0.447016820 0.947357460 #END data_T2_00351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6427 _cell_length_b 24.6163 _cell_length_c 12.4455 _cell_angle_alpha 90.0 _cell_angle_beta 51.8989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.951744990 0.859806000 0.898128090 C2 C 0.999840560 0.802508740 0.839962320 C3 C 0.942530370 0.754194560 0.911588840 C4 C 1.001348080 0.706024420 0.839982620 C5 C 1.059218960 0.617054390 0.770368070 C6 C 1.072640330 0.888962730 0.871761860 C7 C 1.076567200 0.913355500 0.970137460 C8 C 1.196630360 0.937912930 0.925280910 C9 C 1.367518420 0.983168090 0.905032550 C10 C 0.924028570 0.888139240 0.808377590 C11 C 0.802981510 0.911819360 0.853449460 C12 C 0.798037040 0.935659310 0.755276470 C13 C 0.738210660 0.979587350 0.636626430 C14 C 1.158349670 0.860084850 0.643278270 C15 C 1.112254320 0.802660560 0.701298250 C16 C 1.171194950 0.754503230 0.629527660 C17 C 1.114023120 0.706176580 0.700996160 C18 C 1.185054940 0.889114520 0.733096940 C19 C 1.305234180 0.913664060 0.688073310 C20 C 1.309305910 0.938065060 0.786294270 C21 C 1.036443120 0.888291000 0.669712530 C22 C 1.031647390 0.912127960 0.571386970 C23 C 0.910711820 0.935811490 0.616290290 H1 H 0.864429160 0.859686310 1.005834750 H2 H 0.855704630 0.754080460 1.018677060 H3 H 0.989745050 0.913237830 1.077227190 H4 H 0.716163720 0.911697620 0.960541140 H5 H 0.895462980 0.637358110 0.971954480 H6 H 1.177707160 0.972540920 1.095238310 H7 H 0.601574810 0.969248770 0.849511540 H8 H 1.245667070 0.860200930 0.535572220 H9 H 1.258005330 0.754623240 0.522432940 H10 H 1.392048100 0.913780590 0.580980070 H11 H 1.118466070 0.912240680 0.464295590 H12 H 1.222266860 0.637799270 0.568836970 H13 H 1.504510770 0.972983340 0.692120440 H14 H 0.928379810 0.969690990 0.446394130 O1 O 1.060065610 0.567880200 0.770300870 O2 O 1.430769410 1.008126250 0.932223580 O3 O 0.674054610 1.003795420 0.609476820 N1 N 0.970606760 0.651830860 0.878966250 N2 N 1.234620330 0.965349350 0.994286620 N3 N 0.695729970 0.962284860 0.764444340 N4 N 1.146614210 0.652068550 0.661858220 N5 N 1.410628210 0.965586760 0.777178640 N6 N 0.871737750 0.962522290 0.547336050 #END data_T2_00352 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 42.6985 _cell_length_b 42.6985 _cell_length_c 7.1399 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058164350 0.394762810 0.201879070 C2 C 0.030301280 0.376251000 0.278557510 C3 C 0.005355640 0.364658050 0.173985570 C4 C -0.017791620 0.348332120 0.270270280 C5 C -0.061302940 0.320271840 0.360286250 C6 C 0.058894100 0.425591420 0.310932100 C7 C 0.057992130 0.455497670 0.233590980 C8 C 0.058897500 0.480679050 0.357113860 C9 C 0.059780170 0.529219720 0.497390910 C10 C 0.087498390 0.376685730 0.260528180 C11 C 0.110641150 0.365458940 0.140799390 C12 C 0.135595220 0.349495210 0.221921300 C13 C 0.180860860 0.322097310 0.283943300 C14 C 0.061377900 0.386343920 0.559246870 C15 C 0.032049840 0.371670290 0.473001700 C16 C 0.008912370 0.355340220 0.569510920 C17 C -0.016038990 0.343740720 0.465166480 C18 C 0.060642630 0.421010710 0.505377550 C19 C 0.061548850 0.446179710 0.629120460 C20 C 0.060650070 0.476087740 0.552010570 C21 C 0.089246930 0.372104970 0.454973740 C22 C 0.114197820 0.356141110 0.536326720 C23 C 0.137347860 0.344903830 0.416817070 H1 H 0.056805130 0.398320570 0.050846010 H2 H 0.004008260 0.368194200 0.023812380 H3 H 0.056642280 0.459033940 0.083418670 H4 H 0.109288430 0.368995480 -0.009371920 H5 H -0.053613500 0.332868560 0.079359750 H6 H 0.057241680 0.524160780 0.204878100 H7 H 0.168084400 0.334535640 0.009465530 H8 H 0.062735010 0.382785590 0.710280130 H9 H 0.010265680 0.351800780 0.719679450 H10 H 0.062899730 0.442640400 0.779289880 H11 H 0.115545910 0.352602190 0.686497530 H12 H -0.048530270 0.319551670 0.644638480 H13 H 0.062325620 0.510844100 0.770157060 H14 H 0.173167970 0.321219340 0.574745060 O1 O -0.085815210 0.306043710 0.356182080 O2 O 0.059789560 0.557293240 0.521041060 O3 O 0.205371280 0.308230270 0.264377510 N1 N -0.045275730 0.333951980 0.210974550 N2 N 0.058412060 0.512884040 0.328384380 N3 N 0.162097070 0.335520990 0.145604650 N4 N -0.042537970 0.326779850 0.515418060 N5 N 0.061149620 0.505711950 0.632828130 N6 N 0.164834680 0.328348800 0.450048600 #END data_T2_00353 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 16.9359 _cell_length_b 17.734 _cell_length_c 11.1929 _cell_angle_alpha 90.0 _cell_angle_beta 85.3328 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.634465530 0.337451870 0.278964690 C2 C 0.642506240 0.349684000 0.143235860 C3 C 0.588343990 0.386885010 0.076997400 C4 C 0.606576520 0.392130160 -0.046173500 C5 C 0.608609690 0.415750250 -0.248653380 C6 C 0.640141390 0.252288780 0.298209090 C7 C 0.583983960 0.207570720 0.362299040 C8 C 0.600226990 0.130881770 0.369494730 C9 C 0.598593240 0.003297130 0.407622120 C10 C 0.708848910 0.371510050 0.326216620 C11 C 0.710463900 0.427059680 0.413819610 C12 C 0.784492140 0.450666990 0.444525920 C13 C 0.889506310 0.508191030 0.526038650 C14 C 0.763287210 0.280595770 0.177715640 C15 C 0.712598300 0.318748530 0.088146370 C16 C 0.730920510 0.323958190 -0.035062260 C17 C 0.676831550 0.361122830 -0.101391090 C18 C 0.710233840 0.221353030 0.243119160 C19 C 0.726561930 0.144643300 0.250237980 C20 C 0.670482050 0.099874170 0.314276930 C21 C 0.778941450 0.340574380 0.271126610 C22 C 0.853041030 0.364132450 0.301759220 C23 C 0.854747050 0.419659730 0.389308500 H1 H 0.580021000 0.361480980 0.321751410 H2 H 0.534215960 0.410781410 0.119551190 H3 H 0.529852960 0.231465870 0.404845110 H4 H 0.656329340 0.450953140 0.456356890 H5 H 0.514353840 0.451700120 -0.128270170 H6 H 0.505187610 0.074099850 0.472562080 H7 H 0.771514210 0.536337500 0.580945180 H8 H 0.817729700 0.256567060 0.134921520 H9 H 0.785057810 0.300071400 -0.077601380 H10 H 0.780696320 0.120755240 0.207691300 H11 H 0.907171900 0.340242350 0.259204130 H12 H 0.718122040 0.361766080 -0.288424070 H13 H 0.708956570 -0.015834460 0.312410640 H14 H 0.975282510 0.446402220 0.420793040 O1 O 0.590334070 0.437355820 -0.345222960 O2 O 0.578299470 -0.058595410 0.443942440 O3 O 0.928100460 0.548528570 0.586283790 N1 N 0.566710280 0.424642540 -0.136996420 N2 N 0.558131060 0.071438660 0.424998970 N3 N 0.807247170 0.503789830 0.526405200 N4 N 0.676454300 0.376206610 -0.223250700 N5 N 0.667874860 0.023002530 0.338744040 N6 N 0.916991190 0.455353870 0.440150270 #END data_T2_00354 loop_ _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 42.4568 _cell_length_b 11.8635 _cell_length_c 14.4589 _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 0.656773420 0.409627230 0.435820700 C2 C 0.673416910 0.318624230 0.492643170 C3 C 0.680549350 0.210059800 0.462778100 C4 C 0.695847540 0.139549890 0.525168820 C5 C 0.720511810 -0.007213550 0.600047110 C6 C 0.627945460 0.445209180 0.492166690 C7 C 0.596832270 0.443095240 0.461905900 C8 C 0.573877850 0.479071600 0.523898100 C9 C 0.527948120 0.528843590 0.598033300 C10 C 0.678896120 0.511391460 0.434887820 C11 C 0.690634560 0.564896290 0.356465750 C12 C 0.710544000 0.656497050 0.370284770 C13 C 0.743724830 0.808924490 0.355512590 C14 C 0.671301480 0.477382930 0.599952290 C15 C 0.681321640 0.355490390 0.581947280 C16 C 0.696628650 0.285050200 0.644434600 C17 C 0.703770670 0.176501730 0.614680530 C18 C 0.635850200 0.482075460 0.581471430 C19 C 0.612911770 0.518086220 0.643564360 C20 C 0.581800910 0.516023370 0.613410100 C21 C 0.686800920 0.548257770 0.524192590 C22 C 0.706713910 0.639886860 0.538123230 C23 C 0.718467130 0.693448910 0.459796270 H1 H 0.650633640 0.380988050 0.366455240 H2 H 0.674446320 0.181597060 0.393803770 H3 H 0.590728870 0.414624250 0.392934160 H4 H 0.684530600 0.536415780 0.287496990 H5 H 0.704250110 -0.022714700 0.463293610 H6 H 0.527958010 0.468057900 0.461446500 H7 H 0.725505380 0.724446830 0.239423100 H8 H 0.677441590 0.506014710 0.669319540 H9 H 0.702735530 0.313530890 0.713401040 H10 H 0.619018270 0.546558840 0.712533310 H11 H 0.712819720 0.668350350 0.607095330 H12 H 0.727230400 0.084460460 0.722914270 H13 H 0.550938170 0.575235640 0.721066710 H14 H 0.748485140 0.831623610 0.499043950 O1 O 0.731944610 -0.098464060 0.616681700 O2 O 0.500397130 0.546146180 0.614251800 O3 O 0.759865080 0.882884640 0.322639720 N1 N 0.706213200 0.028682930 0.518327630 N2 N 0.541311570 0.487729390 0.516604620 N3 N 0.726085590 0.727572320 0.308928130 N4 N 0.718589760 0.086404740 0.658152080 N5 N 0.553688080 0.545450550 0.656429390 N6 N 0.738462210 0.785293660 0.448752910 #END data_T2_00355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0304 _cell_length_b 12.5318 _cell_length_c 33.9659 _cell_angle_alpha 90.0 _cell_angle_beta 142.9025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284351910 0.242236740 0.089412360 C2 C 0.388064930 0.353294610 0.111012960 C3 C 0.381672610 0.420226360 0.076829190 C4 C 0.486461930 0.518629820 0.104835150 C5 C 0.631364880 0.686501190 0.129377720 C6 C 0.471829030 0.166187160 0.144787950 C7 C 0.535912330 0.075756330 0.139013600 C8 C 0.711173820 0.016758830 0.195433900 C9 C 0.986104300 -0.105860690 0.272410890 C10 C 0.128373890 0.245501350 0.088096960 C11 C -0.096349910 0.221804390 0.034647450 C12 C -0.209967420 0.229565880 0.043379250 C13 C -0.468190580 0.230162410 0.032342060 C14 C 0.482115800 0.298200540 0.200058620 C15 C 0.495668240 0.383744410 0.171215690 C16 C 0.600552280 0.482165580 0.199289560 C17 C 0.594315300 0.549150500 0.165177810 C18 C 0.579433350 0.196637170 0.204991110 C19 C 0.754794380 0.137696400 0.261475230 C20 C 0.819028030 0.047279450 0.255776800 C21 C 0.235978010 0.275951480 0.148300120 C22 C 0.122531280 0.283743930 0.157108480 C23 C -0.102114410 0.260086450 0.103721780 H1 H 0.200775310 0.218587730 0.042650480 H2 H 0.298548910 0.396708270 0.030331410 H3 H 0.452800410 0.052242530 0.092516950 H4 H -0.179447630 0.198295220 -0.011847840 H5 H 0.453984540 0.607064850 0.043165640 H6 H 0.778733760 -0.118350280 0.174111360 H7 H -0.552662290 0.189303690 -0.045672990 H8 H 0.565699540 0.321854960 0.246820830 H9 H 0.683634620 0.505681510 0.245781880 H10 H 0.837888360 0.161216490 0.307968690 H11 H 0.205639920 0.307268140 0.203603480 H12 H 0.766803920 0.695587400 0.218184090 H13 H 1.091551070 -0.029829640 0.349129830 H14 H -0.239841660 0.277824020 0.129346010 O1 O 0.681604560 0.770778170 0.126269300 O2 O 1.108123280 -0.182013400 0.298256260 O3 O -0.640577390 0.222082870 0.009582350 N1 N 0.511457720 0.602862300 0.084450590 N2 N 0.815244740 -0.075672300 0.206937340 N3 N -0.430102450 0.212068780 0.001361160 N4 N 0.679933250 0.650538010 0.178710680 N5 N 0.983721440 -0.027996290 0.301197600 N6 N -0.261626180 0.259744970 0.095621400 #END data_T2_00356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0179 _cell_length_b 13.5815 _cell_length_c 12.6203 _cell_angle_alpha 90.0 _cell_angle_beta 112.6617 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661295940 0.054654630 0.412069080 C2 C 0.729078470 0.146461280 0.430917650 C3 C 0.697236860 0.243152660 0.433689890 C4 C 0.770967740 0.316706910 0.452035810 C5 C 0.860949660 0.462569540 0.479072270 C6 C 0.668265520 0.001348810 0.308516800 C7 C 0.585276440 -0.023996550 0.208332440 C8 C 0.607850480 -0.072515120 0.123708000 C9 C 0.603419840 -0.151949640 -0.039277270 C10 C 0.714994530 -0.012030350 0.515745900 C11 C 0.671311490 -0.048591530 0.589835150 C12 C 0.733202950 -0.108320470 0.679530840 C13 C 0.801338480 -0.208439800 0.838272680 C14 C 0.849128160 0.013447210 0.439791910 C15 C 0.831278140 0.124040100 0.446001710 C16 C 0.905124670 0.197545250 0.464372880 C17 C 0.873405040 0.294233640 0.467155020 C18 C 0.770465830 -0.021072430 0.323600790 C19 C 0.793166480 -0.069604230 0.239015810 C20 C 0.710287910 -0.094988370 0.138826900 C21 C 0.817194950 -0.034451600 0.530830100 C22 C 0.879200300 -0.094199040 0.620518080 C23 C 0.835640030 -0.130793760 0.694650060 H1 H 0.581913600 0.072073340 0.400352010 H2 H 0.618308180 0.260462410 0.422050190 H3 H 0.506348200 -0.006680140 0.196688630 H4 H 0.592383580 -0.031267520 0.578186120 H5 H 0.703460290 0.458950280 0.452658090 H6 H 0.467690360 -0.103652470 -0.021886880 H7 H 0.648891660 -0.155344780 0.781515340 H8 H 0.928511600 -0.003964970 0.451507710 H9 H 0.984055550 0.180223530 0.476032550 H10 H 0.872097780 -0.086919450 0.250671360 H11 H 0.958131890 -0.111507100 0.632168050 H12 H 1.000570340 0.393768850 0.496509790 H13 H 0.764800120 -0.168836200 0.021965130 H14 H 0.946001170 -0.220528020 0.825365580 O1 O 0.882356160 0.549324900 0.489828340 O2 O 0.572687310 -0.189627050 -0.133448900 O3 O 0.810686830 -0.257509670 0.921772270 N1 N 0.765753970 0.418557380 0.459641670 N2 N 0.545219280 -0.107680750 0.015752010 N3 N 0.714700750 -0.156057720 0.767217390 N4 N 0.925769250 0.383452280 0.483259130 N5 N 0.705234650 -0.142785330 0.039369040 N6 N 0.874716340 -0.191162390 0.790834810 #END data_T2_00357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6407 _cell_length_b 9.5744 _cell_length_c 25.0895 _cell_angle_alpha 90.0 _cell_angle_beta 36.681 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289197490 0.830320060 0.184177300 C2 C 0.435905890 0.867843100 0.145468140 C3 C 0.551581310 0.955124450 0.072844710 C4 C 0.676410350 0.976236210 0.047837320 C5 C 0.902824620 1.044070600 -0.019121440 C6 C 0.285808950 0.670834340 0.182333630 C7 C 0.275266100 0.592415390 0.140704500 C8 C 0.273831640 0.447793430 0.146708390 C9 C 0.267202780 0.209771910 0.136992200 C10 C 0.156953760 0.871780610 0.282696840 C11 C 0.038100520 0.962369460 0.325447970 C12 C -0.071661240 0.986805360 0.415849110 C13 C -0.278212310 1.060801280 0.561894210 C14 C 0.305415940 0.712581720 0.268929130 C15 C 0.444730070 0.803781490 0.191581820 C16 C 0.569531250 0.824814750 0.166645940 C17 C 0.685255060 0.912025770 0.094058220 C18 C 0.294633360 0.606772200 0.228447500 C19 C 0.293216500 0.462104470 0.234506600 C20 C 0.282676630 0.383582520 0.192929210 C21 C 0.165778140 0.807718640 0.328810810 C22 C 0.056050850 0.832058980 0.419249480 C23 C -0.062816660 0.922595080 0.462069970 H1 H 0.282348470 0.880080490 0.148356510 H2 H 0.544751800 1.004606420 0.037239060 H3 H 0.268448600 0.641896630 0.105092820 H4 H 0.031296970 1.011849410 0.289829190 H5 H 0.838830150 1.114154600 -0.065390540 H6 H 0.256900760 0.350352910 0.077539840 H7 H -0.242393290 1.129487920 0.466524660 H8 H 0.312275300 0.662823360 0.304745260 H9 H 0.576332560 0.775346660 0.202267970 H10 H 0.300029590 0.412635600 0.270122730 H11 H 0.062877500 0.782588130 0.454858640 H12 H 0.864483850 0.927918010 0.068668760 H13 H 0.282550970 0.164115350 0.211600750 H14 H -0.216741390 0.943248790 0.600584500 O1 O 1.025415680 1.099260780 -0.068860460 O2 O 0.261071280 0.096058550 0.118878480 O3 O -0.394703980 1.119412580 0.629779270 N1 N 0.808915830 1.055067540 -0.019920350 N2 N 0.264609580 0.340617560 0.113763750 N3 N -0.202446080 1.069371100 0.477618740 N4 N 0.822731880 0.954765700 0.052280470 N5 N 0.278426640 0.240315500 0.185964090 N6 N -0.188629270 0.969069280 0.549819330 #END data_T2_00358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.0473 _cell_length_b 7.1369 _cell_length_c 24.0083 _cell_angle_alpha 90.0 _cell_angle_beta 133.2946 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386128840 0.561578450 0.699368240 C2 C 0.375724540 0.432291270 0.637816030 C3 C 0.354431620 0.483881620 0.563369670 C4 C 0.348050280 0.344994310 0.515869130 C5 C 0.329753050 0.171811890 0.416427230 C6 C 0.365263610 0.471157360 0.725589990 C7 C 0.335166770 0.555426940 0.724956720 C8 C 0.319984430 0.449230790 0.751293800 C9 C 0.285450500 0.336394720 0.788129270 C10 C 0.435556150 0.549555630 0.767512070 C11 C 0.464566040 0.699734860 0.802107840 C12 C 0.508504470 0.659463110 0.863677120 C13 C 0.583083420 0.668294210 0.965533700 C14 C 0.412672790 0.222702200 0.747343460 C15 C 0.390167180 0.247908480 0.663919550 C16 C 0.383809830 0.108822310 0.616467490 C17 C 0.362526520 0.160182870 0.542033310 C18 C 0.379706290 0.286773290 0.751693590 C19 C 0.364545270 0.180363600 0.778054960 C20 C 0.334460580 0.264418810 0.777457940 C21 C 0.449998890 0.365171460 0.793615710 C22 C 0.493944300 0.324673550 0.855205810 C23 C 0.522980700 0.474652120 0.889841290 H1 H 0.374909750 0.704794500 0.679090060 H2 H 0.343281930 0.626288920 0.543215870 H3 H 0.324014390 0.697829120 0.704797380 H4 H 0.453410410 0.842131160 0.781942120 H5 H 0.314645550 0.458444940 0.404419840 H6 H 0.274090010 0.609127870 0.744721350 H7 H 0.546569710 0.912969630 0.907117950 H8 H 0.423890140 0.079482090 0.767616660 H9 H 0.394968460 -0.033571500 0.636633180 H10 H 0.375701240 0.037964760 0.798215220 H11 H 0.505097010 0.182268690 0.875359950 H12 H 0.356632470 -0.077584010 0.480306470 H13 H 0.316077490 0.073100010 0.820609720 H14 H 0.588556530 0.376940750 0.983005690 O1 O 0.315651690 0.127204310 0.354287880 O2 O 0.262388800 0.325124030 0.801260050 O3 O 0.620272260 0.724195890 1.014549390 N1 N 0.328456930 0.347815690 0.440089990 N2 N 0.290517020 0.488752730 0.758392910 N3 N 0.545387320 0.772967250 0.910310580 N4 N 0.351070000 0.059125400 0.480960580 N5 N 0.313129870 0.200061870 0.799263070 N6 N 0.568000300 0.484276280 0.951180870 #END data_T2_00359 loop_ _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 12.3307 _cell_length_b 14.2468 _cell_length_c 13.4199 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714303520 0.392954890 0.166006250 C2 C 0.818130600 0.442450000 0.199630560 C3 C 0.877258060 0.422274460 0.285334260 C4 C 0.969908130 0.475511790 0.302801320 C5 C 1.126261590 0.541729990 0.364845860 C6 C 0.628635190 0.469821980 0.154268050 C7 C 0.528389190 0.472676170 0.201830960 C8 C 0.461629000 0.548942590 0.181138380 C9 C 0.323785970 0.657650500 0.172748590 C10 C 0.736919470 0.355893960 0.061063960 C11 C 0.727766860 0.262947810 0.030268120 C12 C 0.752130930 0.243389740 -0.068798190 C13 C 0.782472210 0.175244600 -0.221832130 C14 C 0.773922140 0.523555350 0.044564940 C15 C 0.850569020 0.513509770 0.133554070 C16 C 0.943242350 0.566819560 0.150926050 C17 C 1.002422050 0.546736740 0.236571210 C18 C 0.661073790 0.540882320 0.088191250 C19 C 0.594374360 0.617222810 0.067421450 C20 C 0.494142820 0.620167890 0.114908310 C21 C 0.769358220 0.426954250 -0.005012940 C22 C 0.793751460 0.407493770 -0.104140580 C23 C 0.784644750 0.314614490 -0.135028210 H1 H 0.689109490 0.337760900 0.217333080 H2 H 0.852206080 0.367387510 0.336357530 H3 H 0.503340290 0.417793150 0.252860280 H4 H 0.702721170 0.208069480 0.081304580 H5 H 1.046819280 0.431384370 0.438959120 H6 H 0.312146550 0.537504680 0.263085620 H7 H 0.732096970 0.095865820 -0.098139230 H8 H 0.799120800 0.578751740 -0.006757080 H9 H 0.968296000 0.621692770 0.099886790 H10 H 0.619430990 0.672099910 0.016388130 H11 H 0.818810780 0.462375770 -0.155166960 H12 H 1.141122990 0.637965980 0.246864950 H13 H 0.406448640 0.744085630 0.070989750 H14 H 0.826398460 0.302447910 -0.290234090 O1 O 1.203627690 0.558631360 0.417395930 O2 O 0.238678710 0.698007450 0.186388290 O3 O 0.790268540 0.117943960 -0.288051030 N1 N 1.045971580 0.474100890 0.379278290 N2 N 0.358775410 0.573371420 0.214779720 N3 N 0.751555970 0.160275800 -0.123110590 N4 N 1.096760910 0.585359920 0.275821490 N5 N 0.409564950 0.684630870 0.111323380 N6 N 0.802345700 0.271535160 -0.226567180 #END data_T2_00360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.662 _cell_length_b 13.6285 _cell_length_c 12.553 _cell_angle_alpha 90.0 _cell_angle_beta 86.1966 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146517480 0.481036600 0.990245660 C2 C 0.222192850 0.513274020 0.901892930 C3 C 0.201948400 0.560404180 0.807485930 C4 C 0.281380370 0.583779250 0.736964960 C5 C 0.384463000 0.637276090 0.596365100 C6 C 0.162068490 0.370871670 1.005224970 C7 C 0.091258600 0.298228610 0.997711130 C8 C 0.120113460 0.201807740 1.014114860 C9 C 0.129850540 0.034226040 1.033950150 C10 C 0.176560450 0.530069720 1.092723550 C11 C 0.117950480 0.591318650 1.158757290 C12 C 0.159010430 0.628828460 1.248719740 C13 C 0.191275440 0.708432190 1.404310530 C14 C 0.323852320 0.438768590 1.032790930 C15 C 0.318680860 0.490275930 0.925042060 C16 C 0.398217950 0.513623080 0.854574080 C17 C 0.378092720 0.560727770 0.760167900 C18 C 0.258557130 0.347873330 1.028374120 C19 C 0.287530280 0.251447120 1.044799580 C20 C 0.216826000 0.178755930 1.037317660 C21 C 0.273049190 0.507071500 1.115872750 C22 C 0.314221010 0.544537200 1.205845460 C23 C 0.255722540 0.605777030 1.271922690 H1 H 0.071572130 0.498900730 0.972261260 H2 H 0.127428650 0.578171580 0.789617580 H3 H 0.016740720 0.315994860 0.979834550 H4 H 0.043434620 0.609083230 1.140871160 H5 H 0.231596450 0.655719090 0.597797620 H6 H -0.001504490 0.103626670 0.998418750 H7 H 0.054738940 0.720874210 1.337460770 H8 H 0.398799770 0.420905520 1.050768280 H9 H 0.472735480 0.495867630 0.872461680 H10 H 0.362049630 0.233690490 1.062679120 H11 H 0.388742340 0.526778400 1.223715770 H12 H 0.512101850 0.588860270 0.665095320 H13 H 0.279000320 0.036767320 1.065718880 H14 H 0.335243820 0.654013610 1.404759780 O1 O 0.414684860 0.673183920 0.512314670 O2 O 0.108519380 -0.051951410 1.038516810 O3 O 0.182395630 0.758770540 1.483816090 N1 N 0.287481420 0.629807400 0.637891780 N2 N 0.069445810 0.113386350 1.012611940 N3 N 0.122044300 0.690722930 1.329762920 N4 N 0.438553860 0.593799130 0.674136690 N5 N 0.220518460 0.077377900 1.048856170 N6 N 0.273117100 0.654714710 1.366007370 #END data_T2_00361 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 12.4495 _cell_length_b 9.7841 _cell_length_c 22.494 _cell_angle_alpha 90.0 _cell_angle_beta 104.5312 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287933110 0.322143980 0.641932260 C2 C 0.312083690 0.192769480 0.681207260 C3 C 0.319211350 0.184350620 0.743843120 C4 C 0.341973630 0.056643030 0.771306480 C5 C 0.377182510 -0.126974030 0.837355690 C6 C 0.384776970 0.338487960 0.611997310 C7 C 0.453056890 0.452621400 0.616430430 C8 C 0.536974430 0.447495410 0.585672290 C9 C 0.685031570 0.490111920 0.544267150 C10 C 0.185929160 0.290051900 0.589777770 C11 C 0.086994560 0.363424000 0.575544000 C12 C 0.003655060 0.317520520 0.526118700 C13 C -0.156977550 0.284873220 0.450263980 C14 C 0.315725830 0.109929310 0.579329130 C15 C 0.327205630 0.077303390 0.647144730 C16 C 0.349971470 -0.050522990 0.674555540 C17 C 0.357130680 -0.059091560 0.737164780 C18 C 0.399899180 0.223021120 0.577934600 C19 C 0.483817360 0.217745150 0.547142230 C20 C 0.552131850 0.331760650 0.551530560 C21 C 0.201051230 0.174584890 0.555715050 C22 C 0.117755090 0.128549190 0.506256170 C23 C 0.018812000 0.201786210 0.491977050 H1 H 0.276188790 0.411829190 0.668391870 H2 H 0.307521440 0.273528120 0.770145800 H3 H 0.441372800 0.541794970 0.642736990 H4 H 0.075317560 0.452593320 0.601855040 H5 H 0.348832190 0.069848760 0.867709570 H6 H 0.630661120 0.634797900 0.599381110 H7 H -0.140195940 0.446881400 0.513333950 H8 H 0.327473270 0.020239470 0.552873120 H9 H 0.361639140 -0.139696980 0.648244980 H10 H 0.495490780 0.128567340 0.520835460 H11 H 0.129435860 0.039367400 0.479953640 H12 H 0.392794040 -0.265828970 0.768684800 H13 H 0.674622070 0.299121650 0.500355060 H14 H -0.096233150 0.111205190 0.414308270 O1 O 0.392440630 -0.196417340 0.883257270 O2 O 0.762595470 0.545612040 0.530819480 O3 O -0.249876100 0.298785890 0.417808230 N1 N 0.354506260 0.012695500 0.831447520 N2 N 0.618135350 0.541133170 0.580464100 N3 N -0.102896550 0.365385100 0.499965380 N4 N 0.378182720 -0.168091180 0.778115400 N5 N 0.641812380 0.360346110 0.527132270 N6 N -0.079219830 0.184597820 0.446633460 #END data_T2_00362 loop_ _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 16.467 _cell_length_b 12.7158 _cell_length_c 21.9681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404723760 0.339878950 0.570164190 C2 C 0.381240430 0.316021440 0.504224700 C3 C 0.397466820 0.379395670 0.454023750 C4 C 0.370968130 0.343621450 0.397570140 C5 C 0.340699920 0.320896040 0.296106080 C6 C 0.325759930 0.336840780 0.606799090 C7 C 0.295316180 0.417732270 0.642863470 C8 C 0.222142890 0.399471960 0.672698500 C9 C 0.105745830 0.409063720 0.730486660 C10 C 0.455205990 0.246121570 0.591878430 C11 C 0.533617390 0.250728030 0.615373000 C12 C 0.569327660 0.156164930 0.632629880 C13 C 0.653886330 0.024932180 0.667200390 C14 C 0.328719980 0.163456340 0.559062910 C15 C 0.339886750 0.220029660 0.498184600 C16 C 0.313347900 0.184135650 0.441737200 C17 C 0.329518350 0.247406480 0.391515960 C18 C 0.284405870 0.240848450 0.600758910 C19 C 0.211196380 0.222470230 0.630576670 C20 C 0.180692810 0.303256950 0.666644320 C21 C 0.413852020 0.150129120 0.585838210 C22 C 0.449497910 0.055467180 0.603086340 C23 C 0.527878010 0.059950120 0.626575740 H1 H 0.436844110 0.414440870 0.574853900 H2 H 0.429411550 0.453525420 0.458691360 H3 H 0.327257460 0.491865190 0.647527450 H4 H 0.565554460 0.324864850 0.620032910 H5 H 0.403010840 0.454576600 0.327574680 H6 H 0.187914320 0.535290250 0.725256060 H7 H 0.689736720 0.183620660 0.667301890 H8 H 0.296597940 0.088896380 0.554369350 H9 H 0.281417100 0.109994880 0.437074720 H10 H 0.179262160 0.148332580 0.625910650 H11 H 0.417559230 -0.018666630 0.598416540 H12 H 0.282789400 0.175513970 0.310014960 H13 H 0.067693300 0.256226860 0.707697690 H14 H 0.569514520 -0.095441930 0.649743400 O1 O 0.335429930 0.334912630 0.241745910 O2 O 0.052920070 0.440919670 0.764079800 O3 O 0.712032490 -0.020974640 0.687953020 N1 N 0.376820320 0.386092330 0.339409290 N2 N 0.175615990 0.461596270 0.711387920 N3 N 0.645001200 0.132655230 0.657196440 N4 N 0.312072490 0.235796780 0.329952200 N5 N 0.110867780 0.311300960 0.701930550 N6 N 0.580253160 -0.017640380 0.647739050 #END data_T2_00363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 42.2534 _cell_length_b 7.0872 _cell_length_c 22.8508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407415580 0.033122350 0.708078490 C2 C 0.429369730 0.051098520 0.761013870 C3 C 0.445723790 -0.095800000 0.787834450 C4 C 0.464593570 -0.050199460 0.835678050 C5 C 0.498317600 -0.050093790 0.914810840 C6 C 0.375506730 0.114562740 0.727104750 C7 C 0.346558510 0.021031710 0.725414030 C8 C 0.320116470 0.120022030 0.744733740 C9 C 0.270217690 0.218663990 0.771216380 C10 C 0.420430900 0.167948590 0.661673500 C11 C 0.429268970 0.119292310 0.604974130 C12 C 0.440624800 0.263162580 0.569274180 C13 C 0.460487110 0.444632840 0.494214540 C14 C 0.411887400 0.375651220 0.745459930 C15 C 0.431802830 0.237468950 0.781353040 C16 C 0.450673080 0.283302110 0.829207160 C17 C 0.467032330 0.136604240 0.856064510 C18 C 0.377939820 0.300934280 0.747444130 C19 C 0.351507890 0.400137690 0.766787250 C20 C 0.322555190 0.306826020 0.765120350 C21 C 0.422864040 0.354320300 0.682012870 C22 C 0.434218260 0.498396160 0.646347160 C23 C 0.443063570 0.449965930 0.589660550 H1 H 0.405526120 -0.111641720 0.692281900 H2 H 0.443845810 -0.239729410 0.772120520 H3 H 0.344680770 -0.122902750 0.709704430 H4 H 0.427391410 -0.024648100 0.589269590 H5 H 0.487289060 -0.299493090 0.869356020 H6 H 0.278462640 -0.053438120 0.737889170 H7 H 0.452659850 0.153422680 0.484304170 H8 H 0.413777730 0.520410950 0.761259990 H9 H 0.452553480 0.427243300 0.844909720 H10 H 0.353388520 0.544073950 0.782494060 H11 H 0.436098900 0.642326880 0.662059000 H12 H 0.494362500 0.242313850 0.928485240 H13 H 0.285535760 0.488370560 0.797017270 H14 H 0.459732650 0.695230790 0.543433010 O1 O 0.516267810 -0.101614780 0.952881450 O2 O 0.241987690 0.221570200 0.780201770 O3 O 0.470787540 0.493261610 0.447138570 N1 N 0.483677230 -0.159431230 0.871868840 N2 N 0.288344600 0.070716030 0.748904590 N3 N 0.451275930 0.264220220 0.511700320 N4 N 0.487486800 0.132371200 0.903714090 N5 N 0.292154170 0.362518170 0.780750230 N6 N 0.455085570 0.556022730 0.543545860 #END data_T2_00364 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 16.4294 _cell_length_b 12.6271 _cell_length_c 23.8266 _cell_angle_alpha 90.0 _cell_angle_beta 39.5751 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426668960 0.820597080 0.651608020 C2 C 0.476563860 0.791619290 0.566732760 C3 C 0.432612420 0.832547130 0.539409820 C4 C 0.490762940 0.795914030 0.459721160 C5 C 0.553490670 0.762149970 0.335514510 C6 C 0.385212300 0.716508140 0.700976760 C7 C 0.264420730 0.694255540 0.786558690 C8 C 0.245722540 0.594433290 0.819800460 C9 C 0.166631640 0.444063280 0.904010900 C10 C 0.542478860 0.859312630 0.623409150 C11 C 0.553943980 0.957151770 0.643738080 C12 C 0.667536910 0.977453610 0.611705040 C13 C 0.832604190 1.048785290 0.575440440 C14 C 0.608342740 0.682610080 0.558455450 C15 C 0.575412780 0.716540460 0.516048440 C16 C 0.633684290 0.679826800 0.436310990 C17 C 0.589841720 0.720660720 0.408918960 C18 C 0.484061730 0.641428730 0.650292130 C19 C 0.465494750 0.541533630 0.683458660 C20 C 0.344801260 0.519179570 0.768998260 C21 C 0.641328490 0.784233290 0.572724400 C22 C 0.755016670 0.804430540 0.540638760 C23 C 0.766615510 0.902200490 0.560902960 H1 H 0.349888240 0.878913400 0.690975120 H2 H 0.356278080 0.890538270 0.578553350 H3 H 0.188083200 0.752243470 0.825700080 H4 H 0.477602370 1.015135730 0.682877250 H5 H 0.406767170 0.870393050 0.431961540 H6 H 0.052600810 0.579188140 0.952424410 H7 H 0.662302600 1.132813090 0.651601740 H8 H 0.685122430 0.624292490 0.519085100 H9 H 0.710033880 0.621850030 0.397166160 H10 H 0.541841160 0.483553660 0.644311760 H11 H 0.831358840 0.746446260 0.501489980 H12 H 0.694136010 0.652127520 0.284614300 H13 H 0.339970030 0.360922840 0.805078290 H14 H 0.949670540 0.914546480 0.504256030 O1 O 0.560774010 0.764283170 0.280950690 O2 O 0.095604860 0.381809550 0.964547630 O3 O 0.896411640 1.108962560 0.569428030 N1 N 0.470946100 0.819419470 0.413908920 N2 N 0.139658570 0.547024850 0.900738090 N3 N 0.709945640 1.064861800 0.619377760 N4 N 0.625715150 0.701867770 0.334551790 N5 N 0.294427360 0.429472770 0.821380810 N6 N 0.864714850 0.947309860 0.540020290 #END data_T2_00365 loop_ _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 13.3627 _cell_length_b 28.379 _cell_length_c 12.512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305300720 0.140883350 0.382603920 C2 C 0.351764830 0.189379830 0.402221960 C3 C 0.315988370 0.232062680 0.362969580 C4 C 0.369132700 0.272498690 0.389981140 C5 C 0.428406640 0.348111060 0.410883920 C6 C 0.387856100 0.110558640 0.333181990 C7 C 0.382441200 0.086952860 0.235853090 C8 C 0.465949560 0.061082080 0.204784510 C9 C 0.581251200 0.014320180 0.118508830 C10 C 0.284455560 0.119963990 0.493056320 C11 C 0.192090200 0.104284980 0.530171430 C12 C 0.188625380 0.086347000 0.633580890 C13 C 0.143409560 0.054228540 0.795498630 C14 C 0.463498000 0.136867070 0.500520030 C15 C 0.437840080 0.187194480 0.466380310 C16 C 0.491076930 0.227617510 0.493476150 C17 C 0.455408040 0.270308290 0.454288680 C18 C 0.473932000 0.108373280 0.397340600 C19 C 0.557531610 0.082507750 0.366361040 C20 C 0.552225270 0.058891650 0.269091920 C21 C 0.370531430 0.117778670 0.557215130 C22 C 0.367179740 0.099839820 0.660678460 C23 C 0.274900500 0.084156570 0.697888340 H1 H 0.238443200 0.142582310 0.332768350 H2 H 0.249505860 0.233748180 0.313428100 H3 H 0.315961800 0.088641240 0.186307370 H4 H 0.125614510 0.105976570 0.480620440 H5 H 0.299570030 0.333607220 0.320218870 H6 H 0.439495460 0.028016950 0.052554240 H7 H 0.038653070 0.064565190 0.672338440 H8 H 0.530357210 0.135171140 0.550353530 H9 H 0.557547740 0.225927810 0.543034800 H10 H 0.624005480 0.080820850 0.415915490 H11 H 0.433657580 0.098155930 0.710227510 H12 H 0.549803880 0.327254230 0.506736880 H13 H 0.689728930 0.021662900 0.239072920 H14 H 0.288887560 0.058211240 0.858855750 O1 O 0.437317540 0.390471520 0.404671030 O2 O 0.621095750 -0.010905600 0.053117750 O3 O 0.094614800 0.037104160 0.867165400 N1 N 0.354693410 0.319762220 0.365074460 N2 N 0.485583270 0.033922880 0.114697400 N3 N 0.110649360 0.068095780 0.694419280 N4 N 0.489462380 0.316340610 0.465528050 N5 N 0.620352610 0.030501490 0.215150620 N6 N 0.245418630 0.064674380 0.794872870 #END data_T2_00366 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 17.0161 _cell_length_b 7.0753 _cell_length_c 24.2581 _cell_angle_alpha 90.0 _cell_angle_beta 126.3291 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810675290 0.242763770 0.774680660 C2 C 0.745346870 0.301293230 0.795719810 C3 C 0.720020780 0.188469750 0.829960880 C4 C 0.659523770 0.268195510 0.844562110 C5 C 0.563205090 0.331256830 0.880074090 C6 C 0.750392650 0.273883480 0.697346220 C7 C 0.729297080 0.137998010 0.648846260 C8 C 0.673041780 0.194666780 0.580690690 C9 C 0.584565960 0.215180670 0.463478420 C10 C 0.893528300 0.387414200 0.807085820 C11 C 0.992784420 0.346996490 0.850881340 C12 C 1.056908510 0.499154710 0.875047950 C13 C 1.190602970 0.695904290 0.928227570 C14 C 0.748131080 0.585371310 0.739735250 C15 C 0.711316660 0.487706430 0.776705970 C16 C 0.650798610 0.567658940 0.791284250 C17 C 0.625414460 0.455042110 0.825504120 C18 C 0.716362040 0.460297760 0.678332180 C19 C 0.660074110 0.517191150 0.610169290 C20 C 0.638932120 0.381513570 0.561632460 C21 C 0.859497790 0.573828710 0.788071880 C22 C 0.923561690 0.726187390 0.812204440 C23 C 1.022799330 0.686000950 0.855990020 H1 H 0.837105720 0.097967450 0.789449880 H2 H 0.746312750 0.044508120 0.844649410 H3 H 0.755582460 -0.005967540 0.663534010 H4 H 1.019061980 0.203026090 0.865567940 H5 H 0.630940930 0.067289830 0.897331060 H6 H 0.650505590 -0.038973190 0.515937630 H7 H 1.205321470 0.401126100 0.941423650 H8 H 0.721695980 0.730165260 0.724966760 H9 H 0.624526690 0.711634260 0.776603940 H10 H 0.633795680 0.661162620 0.595488180 H11 H 0.897275410 0.870154170 0.797521850 H12 H 0.532009710 0.609221200 0.842055020 H13 H 0.551575850 0.502959190 0.460661230 H14 H 1.106390250 0.943057530 0.886146360 O1 O 0.519433060 0.314490270 0.904947360 O2 O 0.545140040 0.174927050 0.404013370 O3 O 1.273850820 0.752967760 0.962866730 N1 N 0.620915120 0.197226360 0.877314160 N2 N 0.639203660 0.097822690 0.520563050 N3 N 1.158168350 0.509477870 0.918537290 N4 N 0.567633690 0.489095790 0.847544050 N5 N 0.585921610 0.389691890 0.490792810 N6 N 1.104886520 0.801347530 0.888767210 #END data_T2_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 9.7619 _cell_length_b 18.3117 _cell_length_c 16.7401 _cell_angle_alpha 90.0 _cell_angle_beta 130.8911 _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 0.247811760 0.158708510 0.963912230 C2 C 0.273629250 0.238176460 0.948002400 C3 C 0.269762130 0.264108730 0.868394490 C4 C 0.296238340 0.338646570 0.867451020 C5 C 0.331894630 0.454995000 0.831375040 C6 C 0.416645600 0.138403750 1.076501510 C7 C 0.533083230 0.080426300 1.104970100 C8 C 0.679874830 0.071032880 1.212126780 C9 C 0.937552250 0.032479360 1.375546790 C10 C 0.090031210 0.158669090 0.962944430 C11 C -0.068192330 0.117755010 0.895900940 C12 C -0.196133030 0.125433800 0.907515990 C13 C -0.445502570 0.118392150 0.894601500 C14 C 0.301764940 0.245167320 1.103883100 C15 C 0.302985090 0.285218680 1.024160750 C16 C 0.329475920 0.359799040 1.023310600 C17 C 0.325662330 0.385798200 0.943786350 C18 C 0.446001920 0.185446290 1.152660400 C19 C 0.592797620 0.176117730 1.259887720 C20 C 0.709299450 0.118184580 1.288462470 C21 C 0.119387260 0.205711700 1.039103270 C22 C -0.008477890 0.213445840 1.050817900 C23 C -0.166709190 0.172585300 0.983851150 H1 H 0.225011850 0.122170550 0.904755840 H2 H 0.247072970 0.227775320 0.809573630 H3 H 0.510402650 0.044096170 1.046148920 H4 H -0.090862370 0.081428500 0.837079660 H5 H 0.284394780 0.365232330 0.737785170 H6 H 0.838864620 -0.021586230 1.235976240 H7 H -0.427322140 0.057081780 0.795658140 H8 H 0.324568980 0.281708850 1.163037610 H9 H 0.352130140 0.396128270 1.082124830 H10 H 0.615460340 0.212450150 1.318701690 H11 H 0.014195890 0.249781640 1.109632230 H12 H 0.369736720 0.501991430 0.959188890 H13 H 0.924205430 0.115171670 1.457380800 H14 H -0.341978370 0.193839760 1.017063590 O1 O 0.343460300 0.506227160 0.790375150 O2 O 1.071706810 -0.001838510 1.444716890 O3 O -0.591350590 0.101494090 0.866380130 N1 N 0.300688870 0.381813090 0.800842850 N2 N 0.819347160 0.019994790 1.266842800 N3 N -0.364994190 0.093562020 0.855000050 N4 N 0.346651430 0.455467680 0.920084760 N5 N 0.865310580 0.093649670 1.386084810 N6 N -0.319031300 0.167216970 0.974242000 #END data_T2_00368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4197 _cell_length_b 12.5471 _cell_length_c 13.1676 _cell_angle_alpha 90.0 _cell_angle_beta 120.0152 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787353220 0.378454790 0.486443210 C2 C 0.745625810 0.487727390 0.435438030 C3 C 0.717111250 0.522329840 0.322065540 C4 C 0.680751810 0.625006830 0.292409130 C5 C 0.617087460 0.784801080 0.201126640 C6 C 0.882437440 0.399899940 0.596129660 C7 C 0.968994300 0.360646590 0.617902950 C8 C 1.047727240 0.389442800 0.723427220 C9 C 1.196461420 0.412875230 0.881624650 C10 C 0.724441730 0.330530220 0.529637780 C11 C 0.678118700 0.232969510 0.495465420 C12 C 0.623933890 0.203449080 0.545021790 C13 C 0.527352150 0.119256370 0.599920390 C14 C 0.773396410 0.499536750 0.635421000 C15 C 0.738031900 0.553608040 0.516497130 C16 C 0.701664160 0.656340060 0.486950340 C17 C 0.673140190 0.691040650 0.373656620 C18 C 0.874843600 0.465781110 0.677189280 C19 C 0.953546960 0.494658370 0.782789300 C20 C 1.040115860 0.455476900 0.804674980 C21 C 0.716847730 0.396411410 0.610697360 C22 C 0.662671660 0.366980560 0.660351010 C23 C 0.616322260 0.269482690 0.626269130 H1 H 0.793251310 0.327285360 0.423478790 H2 H 0.722970190 0.471441570 0.259464250 H3 H 0.974854560 0.309765080 0.555297900 H4 H 0.683980860 0.182095810 0.432856230 H5 H 0.641921970 0.659817150 0.113704110 H6 H 1.172338670 0.319309030 0.736706770 H7 H 0.559758080 0.050520260 0.478785320 H8 H 0.767497460 0.550712050 0.698380720 H9 H 0.695793030 0.707212650 0.549553710 H10 H 0.947677200 0.545537590 0.845389030 H11 H 0.656804220 0.417867440 0.722947180 H12 H 0.619845230 0.851342460 0.349354940 H13 H 1.150262330 0.510832460 0.972359410 H14 H 0.537682970 0.242044640 0.714438270 O1 O 0.584031370 0.854811660 0.128283650 O2 O 1.280696720 0.407566370 0.946562510 O3 O 0.476105000 0.054538260 0.607788140 N1 N 0.646481630 0.683541050 0.189357070 N2 N 1.142627800 0.365047210 0.772097700 N3 N 0.569655680 0.113612260 0.530870700 N4 N 0.634591640 0.786691120 0.316272200 N5 N 1.130738000 0.468197890 0.899012630 N6 N 0.557765590 0.216762900 0.657785650 #END data_T2_00369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3938 _cell_length_b 17.6905 _cell_length_c 25.2021 _cell_angle_alpha 90.0 _cell_angle_beta 125.927 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063619830 0.020012120 0.319560360 C2 C 0.075908170 -0.039695720 0.365481310 C3 C 0.251355200 -0.089889220 0.404111960 C4 C 0.230664410 -0.140100480 0.442748810 C5 C 0.278095940 -0.232778020 0.514047260 C6 C -0.151507390 0.004000680 0.251773560 C7 C -0.167330230 -0.009452930 0.194769090 C8 C -0.379335310 -0.022907100 0.137750210 C9 C -0.684970010 -0.047737380 0.032515950 C10 C 0.027810470 0.095740510 0.341431880 C11 C 0.162815970 0.159414470 0.359841600 C12 C 0.101687890 0.223103280 0.378260380 C13 C 0.074516880 0.340645470 0.412256730 C14 C -0.285374840 0.020012320 0.319561310 C15 C -0.113980290 -0.039695470 0.365481790 C16 C -0.134903010 -0.089888880 0.404113030 C17 C 0.040334610 -0.140100220 0.442749330 C18 C -0.341397160 0.004000820 0.251773990 C19 C -0.553592300 -0.009452710 0.194770250 C20 C -0.569665820 -0.022907010 0.137750600 C21 C -0.162079240 0.095740710 0.341432390 C22 C -0.223444240 0.159414640 0.359842610 C23 C -0.088641520 0.223103580 0.378260910 H1 H 0.211116340 0.020009610 0.319560970 H2 H 0.398011710 -0.089881420 0.404113600 H3 H -0.020672210 -0.009451040 0.194771480 H4 H 0.309475370 0.159409420 0.359844630 H5 H 0.521246660 -0.211416540 0.497613310 H6 H -0.360444660 -0.042003520 0.056769100 H7 H 0.334889400 0.313547410 0.404433900 H8 H -0.432867350 0.020010130 0.319562710 H9 H -0.281550720 -0.089881020 0.404115780 H10 H -0.700238600 -0.009450660 0.194773700 H11 H -0.370090100 0.159409870 0.359846350 H12 H -0.030787610 -0.211416030 0.497614830 H13 H -0.912480740 -0.042001440 0.056769860 H14 H -0.217148050 0.313548450 0.404434050 O1 O 0.356842480 -0.283957550 0.553420600 O2 O -0.801203620 -0.061435600 -0.025600430 O3 O 0.112086570 0.405551720 0.431041500 N1 N 0.370879640 -0.196455010 0.486111170 N2 N -0.453838650 -0.037999320 0.073753490 N3 N 0.196524060 0.294583520 0.398932640 N4 N 0.073569190 -0.196454580 0.486111990 N5 N -0.751149230 -0.037999380 0.073754320 N6 N -0.100786490 0.294583630 0.398933620 #END data_T2_00370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.053 _cell_length_b 13.933 _cell_length_c 10.0096 _cell_angle_alpha 90.0 _cell_angle_beta 66.7318 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702890440 0.957422630 0.844061400 C2 C 0.660106310 0.863341530 0.879937450 C3 C 0.596867320 0.845988650 1.002120320 C4 C 0.565996100 0.755246030 1.014970520 C5 C 0.494892830 0.619801390 1.086442480 C6 C 0.780266260 0.932041230 0.825574880 C7 C 0.818087030 0.972459150 0.902051600 C8 C 0.888299460 0.939506650 0.869171120 C9 C 1.003747580 0.910725890 0.856232930 C10 C 0.707688410 0.987617730 0.693602340 C11 C 0.684455440 1.074749680 0.659124430 C12 C 0.693593350 1.088518910 0.515267700 C13 C 0.696319150 1.145964500 0.297514790 C14 C 0.760495680 0.826875680 0.649489810 C15 C 0.691449460 0.792310940 0.774070660 C16 C 0.660623340 0.701502780 0.786773400 C17 C 0.597412060 0.684050290 0.908857590 C18 C 0.811609650 0.861010090 0.719707560 C19 C 0.881843590 0.827971650 0.686702550 C20 C 0.919715610 0.868310660 0.763058220 C21 C 0.739031720 0.916586560 0.587734870 C22 C 0.748211780 0.930262960 0.443776690 C23 C 0.725009270 1.017323370 0.409154940 H1 H 0.678543470 1.012592870 0.926295850 H2 H 0.572660160 0.900852590 1.083870960 H3 H 0.793878070 1.027317750 0.983810390 H4 H 0.660244620 1.129602120 0.740892880 H5 H 0.469342160 0.746063830 1.211624520 H6 H 0.935202380 1.012413130 1.000856370 H7 H 0.653737350 1.227758850 0.489367830 H8 H 0.784839840 0.771700820 0.567261760 H9 H 0.684828910 0.646651260 0.705000810 H10 H 0.906047450 0.773114890 0.604937980 H11 H 0.772414180 0.875400140 0.362021490 H12 H 0.560461280 0.539566890 0.903853960 H13 H 1.026322580 0.805917640 0.693083560 H14 H 0.744857990 1.021262580 0.181596400 O1 O 0.446952740 0.564662740 1.155210870 O2 O 1.058832270 0.914503120 0.878368140 O3 O 0.689138420 1.197339120 0.206568980 N1 N 0.504371540 0.714538830 1.120513910 N2 N 0.940127000 0.963668180 0.923379180 N3 N 0.676870860 1.165110260 0.444933690 N4 N 0.553445810 0.603325420 0.954756940 N5 N 0.989201180 0.852454270 0.757622840 N6 N 0.725945000 1.053896350 0.279176950 #END data_T2_00371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5273 _cell_length_b 19.7281 _cell_length_c 10.4531 _cell_angle_alpha 48.6718 _cell_angle_beta 95.5648 _cell_angle_gamma 72.678 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.899159010 0.154593730 0.987151130 C2 C 0.817467120 0.223593740 0.784040220 C3 C 0.842868320 0.208690360 0.675247600 C4 C 0.756440400 0.280428840 0.492757630 C5 C 0.645762240 0.375016960 0.188104050 C6 C 0.923763530 0.224777270 0.991048840 C7 C 1.038568490 0.210878490 1.056338780 C8 C 1.041560250 0.283615590 1.047987450 C9 C 1.095906930 0.380034920 1.064734240 C10 C 0.820178830 0.120804410 1.096762770 C11 C 0.847860970 0.019482100 1.250891540 C12 C 0.763705160 0.004774760 1.331388990 C13 C 0.657209410 -0.060191970 1.512106480 C14 C 0.700194130 0.308726910 0.856104290 C15 C 0.709210150 0.307457660 0.712737860 C16 C 0.622659170 0.379280860 0.530208620 C17 C 0.647931710 0.364487700 0.421289440 C18 C 0.815505940 0.308641840 0.919745810 C19 C 0.818356940 0.381470830 0.911297940 C20 C 0.933051500 0.367674830 0.976518900 C21 C 0.711921050 0.204668960 1.025459710 C22 C 0.627650800 0.190073590 1.105851530 C23 C 0.655196690 0.088833400 1.259921090 H1 H 0.983246230 0.089454590 1.042528830 H2 H 0.926472850 0.143914360 0.730330060 H3 H 1.122173200 0.146107070 1.111407890 H4 H 0.931466220 -0.045283910 1.305945280 H5 H 0.816126700 0.240999600 0.353731630 H6 H 1.228235240 0.245587430 1.156306650 H7 H 0.826597510 -0.157432940 1.565834720 H8 H 0.616105640 0.373869230 0.800714570 H9 H 0.539047820 0.444042650 0.475155130 H10 H 0.734745780 0.446237130 0.856231380 H11 H 0.544040380 0.254845450 1.050770070 H12 H 0.501407160 0.484804870 0.146444210 H13 H 0.913516080 0.489391790 0.949023240 H14 H 0.511879030 0.086372530 1.358549670 O1 O 0.614602910 0.404041510 0.039597950 O2 O 1.155879940 0.410060390 1.093747840 O3 O 0.628349290 -0.119278420 1.631617560 N1 N 0.752617790 0.288761640 0.349312990 N2 N 1.138098110 0.293061420 1.100005320 N3 N 0.762432620 -0.083915750 1.483105580 N4 N 0.583118500 0.420068310 0.237674060 N5 N 0.968598800 0.424368570 0.988365240 N6 N 0.592932990 0.047391310 1.371465630 #END data_T2_00372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8015 _cell_length_b 22.3291 _cell_length_c 12.5083 _cell_angle_alpha 90.0 _cell_angle_beta 106.9064 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617612930 0.102732930 0.981820520 C2 C 0.694746480 0.081826380 1.089828750 C3 C 0.672448600 0.053628540 1.179071500 C4 C 0.753723230 0.038025090 1.270205790 C5 C 0.858506200 0.003738200 1.437595720 C6 C 0.637084900 0.169623540 0.971493620 C7 C 0.566293160 0.215270980 0.961225520 C8 C 0.599062570 0.273526840 0.952814420 C9 C 0.614323330 0.375544390 0.936476200 C10 C 0.647016610 0.072067390 0.886396340 C11 C 0.584589820 0.035666010 0.804603400 C12 C 0.625728310 0.011849330 0.724657360 C13 C 0.656437250 -0.037608020 0.576299330 C14 C 0.801879410 0.125142770 0.985136110 C15 C 0.795005980 0.094019610 1.091632540 C16 C 0.876389900 0.078431150 1.182740940 C17 C 0.854215860 0.050246620 1.272013800 C18 C 0.737345070 0.181816920 0.973297560 C19 C 0.770236660 0.240073780 0.964895190 C20 C 0.699555400 0.285748560 0.954622600 C21 C 0.747276870 0.084260670 0.888200250 C22 C 0.788532150 0.060468810 0.808273070 C23 C 0.726220690 0.024070830 0.726465280 H1 H 0.539738090 0.093261590 0.980423210 H2 H 0.595015870 0.044208090 1.177668100 H3 H 0.488862390 0.205851210 0.959830870 H4 H 0.507161190 0.026247240 0.803218860 H5 H 0.700201200 -0.004674680 1.396599770 H6 H 0.476648430 0.335714000 0.937811940 H7 H 0.515212600 -0.042534370 0.608095250 H8 H 0.879756360 0.134613430 0.986541070 H9 H 0.953819990 0.087844310 1.184124360 H10 H 0.847668670 0.249487650 0.966287180 H11 H 0.865966260 0.069883980 0.809674860 H12 H 0.991670950 0.030772810 1.401844020 H13 H 0.768117590 0.371161800 0.943053610 H14 H 0.806681860 -0.007085800 0.613338070 O1 O 0.888623220 -0.018570850 1.529534600 O2 O 0.594998500 0.428506250 0.926933580 O3 O 0.645654090 -0.068302990 0.493883570 N1 N 0.758646220 0.010018690 1.370936790 N2 N 0.549542020 0.328414370 0.941809380 N3 N 0.585604070 -0.025376520 0.633378480 N4 N 0.915623750 0.029109690 1.373760960 N5 N 0.706519770 0.347505500 0.944634280 N6 N 0.742581980 -0.006285550 0.636203220 #END data_T2_00373 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 14.8939 _cell_length_b 7.0324 _cell_length_c 32.1337 _cell_angle_alpha 90.0 _cell_angle_beta 134.1656 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093543680 0.279904700 0.390611800 C2 C 0.143637580 0.137802930 0.374827130 C3 C 0.215496050 0.181921850 0.363220800 C4 C 0.252069030 0.031616170 0.349646030 C5 C 0.334956060 -0.160903910 0.325438600 C6 C -0.048393260 0.251790870 0.345904430 C7 C -0.138047880 0.391776270 0.309965120 C8 C -0.263020440 0.337358320 0.272057990 C9 C -0.478261320 0.321808530 0.202952800 C10 C 0.142460450 0.213574480 0.448727360 C11 C 0.213326480 0.321398570 0.499251610 C12 C 0.248922130 0.234807510 0.547829510 C13 C 0.330030240 0.159874870 0.638340900 C14 C 0.030754380 -0.066000100 0.387124610 C15 C 0.109473820 -0.050404110 0.372929810 C16 C 0.146002520 -0.200916520 0.359361340 C17 C 0.217825930 -0.157028460 0.347744330 C18 C -0.082557370 0.063582610 0.344007000 C19 C -0.207541990 0.008933750 0.306105610 C20 C -0.297263930 0.148713330 0.270156100 C21 C 0.108296510 0.025366030 0.446830010 C22 C 0.143832470 -0.061441710 0.495392010 C23 C 0.214679120 0.046163310 0.545927850 H1 H 0.120081220 0.426091430 0.392084560 H2 H 0.241887160 0.327277340 0.364692200 H3 H -0.111657260 0.537128710 0.311433140 H4 H 0.239716090 0.466747770 0.500715540 H5 H 0.361565360 0.135302890 0.333557410 H6 H -0.382936690 0.577231620 0.221425780 H7 H 0.357071830 0.428965180 0.620021010 H8 H 0.004219010 -0.212190450 0.385649880 H9 H 0.119624270 -0.346269320 0.357902080 H10 H -0.233920790 -0.136422010 0.304643010 H11 H 0.117452020 -0.206800640 0.493925220 H12 H 0.262246290 -0.411843780 0.328041550 H13 H -0.482256690 0.030085960 0.215910530 H14 H 0.257750370 -0.118180520 0.614504790 O1 O 0.390184330 -0.215132160 0.312595690 O2 O -0.587669410 0.365316570 0.165323370 O3 O 0.384294290 0.170570640 0.688852070 N1 N 0.322519780 0.024914710 0.336042980 N2 N -0.373877130 0.438282420 0.231150650 N3 N 0.318279090 0.299616840 0.603983740 N4 N 0.269029320 -0.269763350 0.333072400 N5 N -0.427367750 0.143604010 0.228179740 N6 N 0.264788730 0.004938120 0.601013010 #END data_T2_00374 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 12.4055 _cell_length_b 14.8388 _cell_length_c 14.0065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447404290 0.305079420 0.304449940 C2 C 0.427076480 0.242176680 0.389079630 C3 C 0.436328050 0.264978040 0.485115330 C4 C 0.414245210 0.197838050 0.551623420 C5 C 0.387191230 0.113184890 0.687269490 C6 C 0.533232850 0.259077200 0.243020290 C7 C 0.631778030 0.296087790 0.216221510 C8 C 0.698999700 0.243162920 0.159859860 C9 C 0.836747960 0.184751440 0.068739660 C10 C 0.343754970 0.304565350 0.245293860 C11 C 0.282956060 0.379819390 0.220440770 C12 C 0.190791580 0.365146670 0.166033400 C13 C 0.034375140 0.377331910 0.078524910 C14 C 0.391639150 0.145067440 0.251875590 C15 C 0.396734550 0.155114050 0.360473710 C16 C 0.374608540 0.087881010 0.426927320 C17 C 0.383832680 0.110573040 0.522951030 C18 C 0.502890880 0.172013970 0.214414240 C19 C 0.570057840 0.118988840 0.158033080 C20 C 0.668587440 0.155897630 0.131187450 C21 C 0.313412820 0.217502090 0.216687830 C22 C 0.221236450 0.202721400 0.162252590 C23 C 0.160379080 0.277881870 0.137361030 H1 H 0.470972860 0.372703660 0.326672390 H2 H 0.459752140 0.332221040 0.507202660 H3 H 0.655206130 0.363328050 0.238314840 H4 H 0.306389210 0.447056510 0.242540940 H5 H 0.434025480 0.249192120 0.694280700 H6 H 0.845590630 0.314715170 0.128007070 H7 H 0.111014410 0.491016450 0.136988930 H8 H 0.368071990 0.077441090 0.229659230 H9 H 0.351165800 0.020645440 0.404830100 H10 H 0.546619080 0.051750590 0.135941710 H11 H 0.197803030 0.135479920 0.140167580 H12 H 0.345816900 -0.003912230 0.611119260 H13 H 0.757381650 0.061611410 0.044843460 H14 H 0.022807050 0.237912130 0.053825660 O1 O 0.380648230 0.090531920 0.770094620 O2 O 0.921205750 0.176596220 0.026322210 O3 O -0.043616040 0.408154280 0.038130890 N1 N 0.415577730 0.197419810 0.650888890 N2 N 0.800556760 0.258704040 0.121215890 N3 N 0.113467110 0.423615790 0.129592170 N4 N 0.368070890 0.061104860 0.606100280 N5 N 0.753050320 0.122388780 0.076427720 N6 N 0.065960280 0.287300510 0.084803950 #END data_T2_00375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.2174 _cell_length_b 20.4429 _cell_length_c 23.5648 _cell_angle_alpha 90.0 _cell_angle_beta 142.5735 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191339740 0.804858960 0.741434080 C2 C 0.348276550 0.787007920 0.790885460 C3 C 0.418628650 0.725815480 0.826767820 C4 C 0.562203530 0.719481410 0.869412480 C5 C 0.795241630 0.683840920 0.945186360 C6 C 0.221224410 0.862397560 0.795780700 C7 C 0.184738460 0.864609660 0.835793460 C8 C 0.221436700 0.921696800 0.882558770 C9 C 0.257210470 1.003101720 0.965923260 C10 C 0.093553470 0.831926680 0.645829260 C11 C -0.050252180 0.808500550 0.559756950 C12 C -0.120892130 0.839939010 0.480407860 C13 C -0.283215630 0.874004720 0.331017180 C14 C 0.321558350 0.902477730 0.753433920 C15 C 0.419128360 0.840122450 0.797414450 C16 C 0.562751020 0.833857420 0.840048790 C17 C 0.633220080 0.772719390 0.875956620 C18 C 0.292076850 0.915512430 0.802309880 C19 C 0.328862570 0.972652640 0.849074650 C20 C 0.292453640 0.974934930 0.889103210 C21 C 0.164405900 0.885041560 0.652358330 C22 C 0.093871170 0.916543000 0.573038200 C23 C -0.049875850 0.893176900 0.486951920 H1 H 0.136310680 0.763601520 0.736364930 H2 H 0.363895610 0.684795370 0.821715180 H3 H 0.130016410 0.823587750 0.830747300 H4 H -0.104961480 0.767476650 0.554718510 H5 H 0.646723610 0.620985090 0.918984250 H6 H 0.154140050 0.913271550 0.937960370 H7 H -0.340590260 0.795073270 0.356713680 H8 H 0.376596710 0.943732940 0.758507530 H9 H 0.617457640 0.874878620 0.845081150 H10 H 0.383579970 1.013672100 0.854113390 H11 H 0.148601090 0.957560760 0.578084710 H12 H 0.852701000 0.775396970 0.937965180 H13 H 0.360114400 1.067684290 0.956939890 H14 H -0.134614260 0.949486170 0.375694690 O1 O 0.904323960 0.649459190 0.985224020 O2 O 0.257331080 1.033361040 1.010137980 O3 O -0.392452040 0.878109920 0.246711490 N1 N 0.662360440 0.666656600 0.911655430 N2 N 0.201625180 0.940053780 0.929417140 N3 N -0.261157760 0.829506380 0.385731320 N4 N 0.773293890 0.749818620 0.921877850 N5 N 0.312559600 1.023215710 0.939640150 N6 N -0.150223500 0.912668350 0.395954080 #END data_T2_00376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.6949 _cell_length_b 14.3341 _cell_length_c 21.1231 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.592105780 0.194454120 0.078448670 C2 C 0.522004530 0.199731380 0.109421330 C3 C 0.484587110 0.124471850 0.132134130 C4 C 0.421580900 0.143903020 0.158829220 C5 C 0.316457630 0.138419210 0.206349090 C6 C 0.584875990 0.240541320 0.013480570 C7 C 0.600328030 0.199600710 -0.044501190 C8 C 0.590209800 0.253363400 -0.098515880 C9 C 0.582701740 0.311241070 -0.199943430 C10 C 0.638327970 0.258314110 0.117294540 C11 C 0.698709280 0.232308400 0.146625360 C12 C 0.733527510 0.301006400 0.179948470 C13 C 0.808951320 0.386447370 0.239713650 C14 C 0.546605710 0.362945430 0.085531820 C15 C 0.497248010 0.291407740 0.113275270 C16 C 0.434228920 0.310953700 0.139973610 C17 C 0.396766830 0.235792500 0.162692160 C18 C 0.560119250 0.332218240 0.017334460 C19 C 0.549969190 0.386084440 -0.036661560 C20 C 0.565395560 0.345253050 -0.094653100 C21 C 0.613571230 0.349991090 0.121148540 C22 C 0.648350700 0.418791090 0.154464810 C23 C 0.708713540 0.392895710 0.183811410 H1 H 0.611333100 0.123244030 0.075455550 H2 H 0.503712840 0.053672170 0.129161350 H3 H 0.619448730 0.128798520 -0.047474580 H4 H 0.717824180 0.161503270 0.143651010 H5 H 0.373813650 0.017014620 0.190239810 H6 H 0.617567490 0.175236720 -0.181721290 H7 H 0.824684950 0.244080410 0.220793020 H8 H 0.527374070 0.434153250 0.088525760 H9 H 0.415114940 0.381758680 0.142953960 H10 H 0.530850290 0.456886960 -0.033681840 H11 H 0.629226170 0.489590920 0.157443250 H12 H 0.301842520 0.283531600 0.201443880 H13 H 0.545597780 0.441754620 -0.170517580 H14 H 0.752714520 0.510598080 0.231995930 O1 O 0.265256720 0.110018780 0.231524660 O2 O 0.585419010 0.317837060 -0.257020790 O3 O 0.857448120 0.408254860 0.271660610 N1 N 0.372174740 0.086804620 0.185472170 N2 N 0.600169320 0.234798790 -0.162455750 N3 N 0.793913780 0.299200730 0.214031590 N4 N 0.333413210 0.230343390 0.191506400 N5 N 0.561407350 0.378337420 -0.156421620 N6 N 0.755151870 0.442739530 0.220065910 #END data_T2_00377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4 _cell_length_b 9.0956 _cell_length_c 26.5468 _cell_angle_alpha 90.0 _cell_angle_beta 62.2706 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348400600 1.300556980 0.335457080 C2 C 0.365747890 1.454339150 0.348720290 C3 C 0.419873770 1.489582720 0.361752500 C4 C 0.427041220 1.636634090 0.372539660 C5 C 0.460764580 1.859221410 0.393441580 C6 C 0.271075730 1.272385700 0.377986550 C7 C 0.245576160 1.154604670 0.415640540 C8 C 0.173100660 1.148592610 0.451048990 C9 C 0.059844460 1.088688650 0.517382180 C10 C 0.351242750 1.310956740 0.276914740 C11 C 0.393172100 1.225650680 0.229577460 C12 C 0.388146520 1.252129830 0.179973530 C13 C 0.399378080 1.252197880 0.089408030 C14 C 0.264843540 1.499449600 0.331447940 C15 C 0.320284370 1.562556640 0.346538850 C16 C 0.327395000 1.709711790 0.357315210 C17 C 0.381472050 1.745103230 0.370353110 C18 C 0.225611860 1.380603920 0.375805190 C19 C 0.153096500 1.374736270 0.411203220 C20 C 0.127531260 1.257061950 0.448862620 C21 C 0.305778950 1.419175130 0.274733300 C22 C 0.300692830 1.445780910 0.225140280 C23 C 0.342577450 1.360598700 0.177786970 H1 H 0.383714810 1.216502970 0.337152450 H2 H 0.454987700 1.406001360 0.363431310 H3 H 0.280690470 1.071029180 0.417322630 H4 H 0.428286670 1.142081680 0.231263540 H5 H 0.513824980 1.663115340 0.391542320 H6 H 0.146781070 0.957682660 0.505005950 H7 H 0.457633680 1.107402360 0.113197990 H8 H 0.229530820 1.583510060 0.329754480 H9 H 0.292285490 1.793285770 0.355624540 H10 H 0.117987330 1.458315990 0.409515800 H11 H 0.265583580 1.529366740 0.223456930 H12 H 0.381655750 1.977720390 0.385200580 H13 H 0.014611170 1.272285570 0.498663620 H14 H 0.325463190 1.422005440 0.106856620 O1 O 0.491970220 1.952191490 0.405587910 O2 O 0.009881520 1.025643190 0.554609850 O3 O 0.418171890 1.222303490 0.039995760 N1 N 0.474215720 1.708530730 0.386524680 N2 N 0.130889000 1.048690390 0.492662770 N3 N 0.421638120 1.188703710 0.126178440 N4 N 0.403033020 1.877968200 0.383109100 N5 N 0.059706240 1.218128380 0.489247500 N6 N 0.350455430 1.358141890 0.122762990 #END data_T2_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 8.8223 _cell_length_b 31.3882 _cell_length_c 18.8547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354372840 0.354300070 0.945627710 C2 C 0.379806350 0.396351540 0.906388120 C3 C 0.518423460 0.411753510 0.882215080 C4 C 0.517761870 0.450873000 0.847532060 C5 C 0.577359880 0.512723790 0.788120290 C6 C 0.276464760 0.365835200 1.015516960 C7 C 0.328176520 0.355576470 1.083130400 C8 C 0.240579670 0.369025700 1.140251400 C9 C 0.139730350 0.383495710 1.250261740 C10 C 0.237354070 0.329556190 0.902185620 C11 C 0.256203700 0.288800170 0.874480870 C12 C 0.135744000 0.271746530 0.836255970 C13 C -0.025753520 0.229921990 0.770293430 C14 C 0.106527990 0.396482990 0.926931580 C15 C 0.244953560 0.419303240 0.896215560 C16 C 0.244115140 0.458440410 0.861522690 C17 C 0.382595600 0.473878050 0.837335810 C18 C 0.141611190 0.388787080 1.005344420 C19 C 0.053865470 0.402263910 1.062437700 C20 C 0.105413190 0.392030870 1.130055310 C21 C 0.102500390 0.352508060 0.892012960 C22 C -0.018105830 0.335487370 0.853788460 C23 C 0.000577960 0.294751500 0.826059730 H1 H 0.459121540 0.336473700 0.953528630 H2 H 0.622564870 0.394024070 0.890067620 H3 H 0.432323980 0.337849920 1.090983400 H4 H 0.360358240 0.271076980 0.882334740 H5 H 0.744064240 0.467756750 0.815425200 H6 H 0.343405330 0.349444250 1.238516320 H7 H 0.191924100 0.208855080 0.799095620 H8 H 0.001784860 0.414311780 0.919029590 H9 H 0.139961130 0.476162720 0.853662210 H10 H -0.050282610 0.419989080 1.054577720 H11 H -0.122247310 0.353215840 0.845929660 H12 H 0.352026990 0.534480920 0.785851950 H13 H -0.048634040 0.416167640 1.208943520 H14 H -0.200114710 0.275578920 0.769523670 O1 O 0.647593340 0.540527720 0.758126330 O2 O 0.121344720 0.385127630 1.313827890 O3 O -0.077606540 0.200476140 0.736671520 N1 N 0.633088370 0.475023620 0.817362520 N2 N 0.258328830 0.364361140 1.213116450 N3 N 0.116618650 0.232851520 0.802109880 N4 N 0.421947750 0.510959330 0.801435150 N5 N 0.047188610 0.400297130 1.197189180 N6 N -0.094521850 0.268787460 0.786182400 #END data_T2_00379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0511 _cell_length_b 15.9348 _cell_length_c 15.9471 _cell_angle_alpha 90.0 _cell_angle_beta 110.9549 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189914440 0.319122700 0.138954300 C2 C 0.156300930 0.356319510 0.216335090 C3 C 0.216031540 0.425145050 0.268459490 C4 C 0.171183150 0.449385400 0.335965980 C5 C 0.134088650 0.513582260 0.453858140 C6 C 0.221862580 0.226663600 0.162305070 C7 C 0.336744310 0.186441530 0.169000340 C8 C 0.347049390 0.101609430 0.191057250 C9 C 0.411733040 -0.035486870 0.225057750 C10 C 0.064312530 0.320133170 0.056902360 C11 C 0.046705230 0.358533380 -0.025015620 C12 C -0.075511800 0.352349020 -0.091589580 C13 C -0.255411770 0.360408240 -0.221163070 C14 C 0.003826600 0.239781950 0.166285080 C15 C 0.055050270 0.313150060 0.231205610 C16 C 0.010074260 0.337332760 0.298708330 C17 C 0.069697060 0.406115640 0.350871080 C18 C 0.120611420 0.183493840 0.177175830 C19 C 0.130784890 0.098628460 0.199249630 C20 C 0.245563360 0.058339440 0.205962590 C21 C -0.036938840 0.276963470 0.071773060 C22 C -0.159252870 0.270720630 0.005233560 C23 C -0.176997720 0.309079360 -0.076684570 H1 H 0.268561240 0.352655530 0.127406470 H2 H 0.294219770 0.458486850 0.256965520 H3 H 0.414936830 0.219784600 0.157513330 H4 H 0.124903070 0.391877660 -0.036494500 H5 H 0.278117560 0.556549210 0.406786820 H6 H 0.532296190 0.053873330 0.197310250 H7 H -0.078474600 0.416329650 -0.211188660 H8 H -0.074818050 0.206251690 0.177838470 H9 H -0.068131050 0.303994750 0.310184040 H10 H 0.052583800 0.065291630 0.210732160 H11 H -0.237448550 0.237384570 0.016724120 H12 H -0.016233410 0.431049260 0.450017960 H13 H 0.237944450 -0.071627650 0.240539560 H14 H -0.372824990 0.290828010 -0.167958150 O1 O 0.141625510 0.560981460 0.514846390 O2 O 0.475465690 -0.099252210 0.239702040 O3 O -0.326743110 0.376818690 -0.296827920 N1 N 0.207996590 0.513746750 0.398932220 N2 N 0.445759050 0.043553510 0.203003590 N3 N -0.125532400 0.382565650 -0.179107540 N4 N 0.049467110 0.446155910 0.422215130 N5 N 0.287229940 -0.024037310 0.226287100 N6 N -0.284061930 0.314974920 -0.155824210 #END data_T2_00380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9621 _cell_length_b 13.2221 _cell_length_c 17.0359 _cell_angle_alpha 90.0 _cell_angle_beta 114.2968 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009388020 0.934513690 0.786227040 C2 C 0.080717950 1.012354150 0.855092850 C3 C 0.127061310 0.997834500 0.943765780 C4 C 0.189654520 1.078341420 0.995905490 C5 C 0.298064340 1.185447440 1.108091170 C6 C -0.112571760 0.984643170 0.729614690 C7 C -0.228800410 0.946824390 0.712761930 C8 C -0.328811010 1.004022490 0.659345340 C9 C -0.520483270 1.068101870 0.576718150 C10 C 0.079795680 0.922143820 0.729497310 C11 C 0.125361040 0.831780570 0.712575020 C12 C 0.187191930 0.836422780 0.659095930 C13 C 0.294218810 0.803506970 0.576357630 C14 C 0.038292000 1.103566810 0.721192970 C15 C 0.096444590 1.104336020 0.819707590 C16 C 0.159051510 1.184938000 0.871787660 C17 C 0.205417810 1.170537130 0.960437990 C18 C -0.096845150 1.076625720 0.694229260 C19 C -0.196809730 1.133929920 0.640783240 C20 C -0.313048010 1.096218520 0.623877800 C21 C 0.095522490 1.014126380 0.694111880 C22 C 0.157351260 1.018885110 0.640596650 C23 C 0.202955190 0.928618260 0.623628490 H1 H -0.002826470 0.863068940 0.813714910 H2 H 0.114921700 0.926790740 0.971089450 H3 H -0.240940530 0.875784570 0.740090860 H4 H 0.113219860 0.760745320 0.739909920 H5 H 0.252034420 1.037682660 1.129580960 H6 H -0.497347500 0.930247190 0.643100630 H7 H 0.248530060 0.688019680 0.642790870 H8 H 0.050508640 1.175014660 0.693710380 H9 H 0.171204090 1.255971240 0.844455210 H10 H -0.184657710 1.204967040 0.613455920 H11 H 0.169501650 1.089926830 0.613274880 H12 H 0.297754330 1.305088070 1.026710920 H13 H -0.451628470 1.197651710 0.540228700 H14 H 0.294247650 0.955424960 0.539919220 O1 O 0.353579620 1.219138120 1.179836910 O2 O -0.630683440 1.078022770 0.540868910 O3 O 0.348988800 0.759876170 0.540472080 N1 N 0.246367580 1.089527890 1.084879910 N2 N -0.454593870 0.989041600 0.629842970 N3 N 0.243051850 0.762461890 0.629531620 N4 N 0.270991100 1.233544960 1.029476800 N5 N -0.429970460 1.133059090 0.574440250 N6 N 0.267675580 0.906479390 0.574128830 #END data_T2_00381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.2331 _cell_length_b 9.5176 _cell_length_c 40.5083 _cell_angle_alpha 120.3017 _cell_angle_beta 19.522 _cell_angle_gamma 120.7766 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556773430 0.590917180 0.265577330 C2 C 0.762905730 0.668073960 0.180189770 C3 C 0.749824960 0.817517700 0.186509540 C4 C 0.958318520 0.866534380 0.099987420 C5 C 1.246350370 1.000837980 -0.019162820 C6 C 0.439773610 0.421206830 0.271144040 C7 C 0.154914800 0.363025490 0.353959070 C8 C 0.091578620 0.204366710 0.343949550 C9 C -0.122052670 -0.044597870 0.366008710 C10 C 0.737239400 0.561262300 0.232445070 C11 C 0.702576170 0.620901280 0.282698980 C12 C 0.889508530 0.580104120 0.240116800 C13 C 1.137781340 0.548671450 0.202056820 C14 C 0.950986310 0.412200300 0.100405440 C15 C 0.977397250 0.570833760 0.090319650 C16 C 1.186129520 0.619718450 0.003701640 C17 C 1.173308830 0.769068210 0.009908330 C18 C 0.654266330 0.323965960 0.181273340 C19 C 0.591224210 0.165224410 0.171149130 C20 C 0.306568910 0.106900120 0.253870320 C21 C 0.951732580 0.464021520 0.142574260 C22 C 1.138882680 0.423101050 0.099890160 C23 C 1.104498400 0.482638130 0.150037920 H1 H 0.390170790 0.666450820 0.335382020 H2 H 0.584179990 0.892617710 0.255917700 H3 H -0.010729930 0.438129570 0.423365140 H4 H 0.536930820 0.696009690 0.352102870 H5 H 0.892959800 1.099996140 0.128551930 H6 H -0.359817390 0.142891490 0.481180340 H7 H 0.793592520 0.686059510 0.331070160 H8 H 1.117593310 0.336672720 0.030598110 H9 H 1.351792830 0.544620470 -0.065705490 H10 H 0.756887650 0.090130360 0.101739990 H11 H 1.304544810 0.348010460 0.030478970 H12 H 1.516519580 0.817304480 -0.132714320 H13 H 0.263740940 -0.139802520 0.219914910 H14 H 1.417148810 0.403364660 0.069804840 O1 O 1.346049300 1.101916970 -0.060089310 O2 O -0.299391170 -0.155183370 0.403067950 O3 O 1.215555480 0.558248870 0.205901970 N1 N 1.007701160 1.005241780 0.080232950 N2 N -0.164127040 0.109987760 0.410072380 N3 N 0.914693680 0.618013890 0.269678120 N4 N 1.343533320 0.852991770 -0.060477800 N5 N 0.171705130 -0.042262090 0.269361420 N6 N 1.250526640 0.465764130 0.128966990 #END data_T2_00382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1972 _cell_length_b 18.0536 _cell_length_c 22.4075 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247469740 0.087742690 0.317855710 C2 C 0.146169270 0.052009550 0.345977650 C3 C 0.090059940 -0.009327330 0.324004980 C4 C -0.000597980 -0.033511700 0.356248840 C5 C -0.152853200 -0.094361210 0.392081120 C6 C 0.218067980 0.169093600 0.307451420 C7 C 0.222414050 0.206230480 0.253073220 C8 C 0.192236850 0.280542460 0.252907510 C9 C 0.151616310 0.401468210 0.228929350 C10 C 0.336178830 0.087333490 0.366110390 C11 C 0.439819280 0.055696670 0.361063820 C12 C 0.508955740 0.061212490 0.410242700 C13 C 0.651624510 0.055165090 0.477335730 C14 C 0.186044850 0.153858280 0.414322290 C15 C 0.112748120 0.087983170 0.398465220 C16 C 0.022076620 0.063847690 0.430771700 C17 C -0.034096830 0.002545510 0.408858460 C18 C 0.184646460 0.205067490 0.359939290 C19 C 0.154429850 0.279406170 0.359841070 C20 C 0.158737700 0.316599870 0.305517150 C21 C 0.302757350 0.123307320 0.418598350 C22 C 0.371835390 0.128872080 0.467831000 C23 C 0.475457030 0.097269620 0.462852200 H1 H 0.273426080 0.059799250 0.277086260 H2 H 0.115882260 -0.037111400 0.283471040 H3 H 0.248228100 0.178445160 0.212538260 H4 H 0.465623670 0.027910110 0.320527530 H5 H -0.073039540 -0.128471190 0.313590730 H6 H 0.205714060 0.325463610 0.164226120 H7 H 0.663451500 0.008409960 0.391644380 H8 H 0.160081800 0.181799320 0.455091540 H9 H -0.003724440 0.091628690 0.471311030 H10 H 0.128620680 0.307185980 0.400379390 H11 H 0.346016710 0.156651060 0.508367950 H12 H -0.170200200 -0.023890580 0.466180070 H13 H 0.108555600 0.430045170 0.316815560 H14 H 0.566291630 0.112992070 0.544233370 O1 O -0.227683820 -0.137920400 0.397342630 O2 O 0.138453350 0.458295060 0.201163670 O3 O 0.739653220 0.041858340 0.499864240 N1 N -0.073581260 -0.091616800 0.347260330 N2 N 0.187145680 0.332984760 0.207545190 N3 N 0.615316650 0.036439230 0.420261000 N4 N -0.125909080 -0.035292550 0.429440800 N5 N 0.134817120 0.389308990 0.289725570 N6 N 0.562988270 0.092763370 0.502441560 #END data_T2_00383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3385 _cell_length_b 20.1771 _cell_length_c 20.8949 _cell_angle_alpha 90.0 _cell_angle_beta 108.4612 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445229940 1.294562410 0.867406950 C2 C 0.422599660 1.358334440 0.898462730 C3 C 0.437436940 1.422588330 0.880000960 C4 C 0.412008270 1.474230740 0.914494310 C5 C 0.382674510 1.575053300 0.955045960 C6 C 0.508733800 1.254513520 0.925857510 C7 C 0.596022920 1.231455080 0.930441920 C8 C 0.643054740 1.195760200 0.987982700 C9 C 0.747439710 1.135394260 1.071061320 C10 C 0.355345150 1.255473730 0.842317780 C11 C 0.313639810 1.233246880 0.776653190 C12 C 0.231643220 1.198389490 0.763926880 C13 C 0.097892000 1.139572720 0.717320730 C14 C 0.373576220 1.272096600 0.961615070 C15 C 0.383612760 1.346110630 0.949721430 C16 C 0.358132390 1.397723680 0.984268010 C17 C 0.372930670 1.461978560 0.965872150 C18 C 0.469746770 1.242289680 0.977116600 C19 C 0.516717520 1.206590300 1.034710050 C20 C 0.603977330 1.183508000 1.039360800 C21 C 0.316357950 1.243249910 0.893576840 C22 C 0.234335040 1.208382180 0.880920840 C23 C 0.192565670 1.186137300 0.815304570 H1 H 0.475513320 1.304059310 0.827592830 H2 H 0.467539390 1.432025090 0.840408650 H3 H 0.626128630 1.240896140 0.890852180 H4 H 0.343749600 1.242692810 0.737066560 H5 H 0.441601910 1.568170740 0.877111480 H6 H 0.775541200 1.165656030 0.983320410 H7 H 0.180877050 1.169498180 0.659472470 H8 H 0.343293990 1.262604050 1.001430630 H9 H 0.328014860 1.388279810 1.023850740 H10 H 0.486603190 1.197150620 1.074295350 H11 H 0.204225020 1.198947060 0.920509390 H12 H 0.328261050 1.532634530 1.026128300 H13 H 0.662200010 1.130118300 1.132336870 H14 H 0.067537160 1.133960690 0.808489740 O1 O 0.377265160 1.634113840 0.963253560 O2 O 0.815867390 1.105430660 1.102748120 O3 O 0.034811730 1.110485280 0.677394640 N1 N 0.417026190 1.542711810 0.909089140 N2 N 0.729393770 1.166213370 1.008440100 N3 N 0.173171630 1.169789330 0.705523810 N4 N 0.355983810 1.523572870 0.989345430 N5 N 0.668351710 1.147074770 1.088696670 N6 N 0.112129240 1.150650680 0.785780300 #END data_T2_00384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 69.5812 _cell_length_b 12.4832 _cell_length_c 20.2609 _cell_angle_alpha 90.0 _cell_angle_beta 14.9756 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412826610 1.299907690 0.668655160 C2 C 0.454773160 1.405332110 0.519726900 C3 C 0.524469860 1.430136960 0.314178810 C4 C 0.553287400 1.530810680 0.203969370 C5 C 0.624318230 1.683504600 -0.041037210 C6 C 0.337516540 1.329734780 0.948435850 C7 C 0.308596450 1.290969550 1.103453860 C8 C 0.238772810 1.328051000 1.353892910 C9 C 0.127758990 1.363370950 1.774465450 C10 C 0.396441820 1.256934530 0.653820380 C11 C 0.417095200 1.156974610 0.561016470 C12 C 0.396863130 1.132850680 0.563552710 C13 C 0.377378680 1.055213710 0.526584780 C14 C 0.340075340 1.434859980 0.838332200 C15 C 0.415189030 1.478759620 0.612048600 C16 C 0.443950620 1.579498510 0.501972990 C17 C 0.513611310 1.604408900 0.296505510 C18 C 0.297932150 1.403162870 1.040758260 C19 C 0.228076490 1.440332820 1.291249600 C20 C 0.199096550 1.401649530 1.446429700 C21 C 0.356857480 1.330362640 0.746142520 C22 C 0.336575570 1.306337050 0.748811680 C23 C 0.357187090 1.206448680 0.656088670 H1 H 0.443574830 1.242876080 0.596940550 H2 H 0.555040760 1.373420400 0.242873430 H3 H 0.339169610 1.234259400 1.032143680 H4 H 0.447670830 1.100271840 0.489701570 H5 H 0.660912480 1.550059040 -0.108098660 H6 H 0.206308170 1.256967300 1.554005190 H7 H 0.434849780 0.974866920 0.411521890 H8 H 0.309330240 1.491897050 0.910037920 H9 H 0.413379650 1.636199780 0.573267780 H10 H 0.197507700 1.497040360 1.362539840 H11 H 0.306008850 1.363051900 0.820098590 H12 H 0.545835620 1.763524220 0.160293890 H13 H 0.091230130 1.470430760 1.822401200 H14 H 0.319771410 1.188331330 0.679919840 O1 O 0.674499070 1.747505480 -0.201889010 O2 O 0.077402690 1.362539040 1.981182460 O3 O 0.377585170 0.992026090 0.480577950 N1 N 0.619700210 1.580600940 0.000817810 N2 N 0.194474260 1.306459010 1.555516190 N3 N 0.408227360 1.042574740 0.486933790 N4 N 0.557722940 1.695567230 0.145366710 N5 N 0.132497110 1.421425900 1.700064930 N6 N 0.346250250 1.157541600 0.631482220 #END data_T2_00385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.868 _cell_length_b 13.2934 _cell_length_c 20.9554 _cell_angle_alpha 90.0 _cell_angle_beta 95.8088 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143857800 0.677371390 0.313088720 C2 C 0.209612070 0.704449160 0.300712870 C3 C 0.263072530 0.666198960 0.333594130 C4 C 0.318725700 0.700430560 0.315030650 C5 C 0.420486880 0.731979330 0.303240100 C6 C 0.112303540 0.776649160 0.326760750 C7 C 0.083928580 0.799130710 0.381555160 C8 C 0.057723090 0.894102390 0.384904480 C9 C 0.008406670 1.037737700 0.413549780 C10 C 0.112305840 0.639187840 0.249185670 C11 C 0.083955560 0.546071020 0.238746060 C12 C 0.057780000 0.525413180 0.176845420 C13 C 0.008522180 0.455642060 0.085065220 C14 C 0.147733570 0.806321840 0.221546320 C15 C 0.211720770 0.774611180 0.250904500 C16 C 0.267362060 0.808917880 0.232277310 C17 C 0.320839330 0.770755650 0.265106470 C18 C 0.114412290 0.846811750 0.276952140 C19 C 0.088218280 0.941851100 0.280237280 C20 C 0.059836740 0.964427870 0.334980320 C21 C 0.114414620 0.709350350 0.199376940 C22 C 0.088245200 0.688790780 0.137428830 C23 C 0.059893590 0.595738090 0.126921320 H1 H 0.142221900 0.622874150 0.351777680 H2 H 0.261440340 0.612005370 0.372057140 H3 H 0.082300460 0.744940220 0.420020540 H4 H 0.082332060 0.491884340 0.277214350 H5 H 0.394210200 0.630825870 0.372604060 H6 H 0.016944280 0.910744330 0.473589790 H7 H 0.017065820 0.377833910 0.172863320 H8 H 0.149373560 0.860820330 0.182858660 H9 H 0.268987450 0.863097620 0.193805460 H10 H 0.089847630 0.996033920 0.241767780 H11 H 0.089878890 0.742977760 0.098962250 H12 H 0.400340730 0.834797520 0.227803610 H13 H 0.023073370 1.114715760 0.328788870 H14 H 0.023195160 0.581806590 0.028063080 O1 O 0.476099150 0.729983550 0.310513700 O2 O -0.019421050 1.097633340 0.443148100 O3 O -0.019253730 0.397687610 0.048163410 N1 N 0.379372090 0.678461750 0.337067200 N2 N 0.026490580 0.940298970 0.431531950 N3 N 0.026587460 0.441837490 0.150242940 N4 N 0.382673700 0.788315160 0.259081590 N5 N 0.029792520 1.050152750 0.353546530 N6 N 0.029889400 0.551691130 0.072257300 #END data_T2_00386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4148 _cell_length_b 12.3449 _cell_length_c 18.675 _cell_angle_alpha 90.0 _cell_angle_beta 94.6291 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362627680 0.378559640 0.613805690 C2 C 0.274144670 0.292140010 0.611951450 C3 C 0.277240110 0.191496690 0.578595260 C4 C 0.188250150 0.124054720 0.583033120 C5 C 0.064200260 -0.014910110 0.574708620 C6 C 0.308704760 0.481288510 0.582252950 C7 C 0.340857400 0.539724080 0.523910510 C8 C 0.280937600 0.631401020 0.503363810 C9 C 0.210549460 0.786096220 0.448937740 C10 C 0.393018710 0.402666990 0.693217730 C11 C 0.496056640 0.394951030 0.728185200 C12 C 0.507037390 0.420450710 0.800971120 C13 C 0.567500820 0.453003710 0.918799630 C14 C 0.198814190 0.437664870 0.681066800 C15 C 0.185013710 0.324299370 0.648548360 C16 C 0.095935700 0.256912880 0.653038180 C17 C 0.098911980 0.156288790 0.619715140 C18 C 0.219573110 0.513448080 0.618849990 C19 C 0.159551000 0.605140760 0.598354180 C20 C 0.191599080 0.663635260 0.540045700 C21 C 0.303887070 0.434826490 0.729814890 C22 C 0.314751200 0.460367510 0.802628340 C23 C 0.417699460 0.452684740 0.837653090 H1 H 0.431857520 0.353577350 0.585378220 H2 H 0.346083860 0.166661290 0.550337760 H3 H 0.409695950 0.514884290 0.495649300 H4 H 0.564889140 0.370106410 0.699919490 H5 H 0.212055860 -0.025911440 0.527658930 H6 H 0.346045880 0.707417810 0.412520190 H7 H 0.672823090 0.402446540 0.842675800 H8 H 0.129580270 0.462641630 0.709492080 H9 H 0.027105960 0.281750670 0.681308860 H10 H 0.090716140 0.629974290 0.626621210 H11 H 0.245910250 0.485196830 0.830890790 H12 H -0.047061570 0.067580400 0.634051610 H13 H 0.086929680 0.800911680 0.518913620 H14 H 0.413705900 0.495940760 0.949068210 O1 O 0.020363630 -0.100551510 0.559983250 O2 O 0.196358570 0.862634990 0.408761850 O3 O 0.625554640 0.462061930 0.973742840 N1 N 0.165088950 0.020683170 0.556513910 N2 N 0.290411680 0.706620390 0.448808230 N3 N 0.596078700 0.421388900 0.851162090 N4 N 0.025535590 0.071035390 0.613814190 N5 N 0.150857800 0.756972340 0.506108190 N6 N 0.456524860 0.471740790 0.908462310 #END data_T2_00387 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 24.2229 _cell_length_b 8.4276 _cell_length_c 68.8229 _cell_angle_alpha 90.0 _cell_angle_beta 170.6198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313537800 1.119874980 0.307922560 C2 C 0.029469350 0.997003030 0.210723580 C3 C -0.284739660 1.020054390 0.110337220 C4 C -0.509547350 0.892947640 0.032070150 C5 C -0.963482080 0.723901740 -0.122031820 C6 C 0.625303100 1.043644430 0.425513760 C7 C 0.812204560 1.105912610 0.505773650 C8 C 1.088634310 1.018038190 0.608196380 C9 C 1.559754560 0.921411360 0.787562650 C10 C 0.394683770 1.136308880 0.314460670 C11 C 0.387534220 1.276480560 0.301293440 C12 C 0.469835440 1.266526400 0.310255810 C13 C 0.582654550 1.313705980 0.317125600 C14 C 0.472708980 0.852741730 0.347309770 C15 C 0.116075050 0.851655710 0.232154350 C16 C -0.108572910 0.724398390 0.153930020 C17 C -0.422740530 0.747262410 0.053550670 C18 C 0.711909360 0.898296060 0.446944700 C19 C 0.988372520 0.810253410 0.549366690 C20 C 1.175441640 0.872352480 0.629677100 C21 C 0.481289770 0.990960470 0.335891490 C22 C 0.563701720 0.980822950 0.344886460 C23 C 0.556642190 1.120841540 0.331736300 H1 H 0.246258560 1.232770100 0.291273600 H2 H -0.351619880 1.132315540 0.093786310 H3 H 0.745309720 1.218167680 0.489218710 H4 H 0.320623330 1.388728610 0.284734200 H5 H -0.974738700 0.957349530 -0.115188780 H6 H 1.335310510 1.138178280 0.717552730 H7 H 0.440695260 1.497309570 0.286840630 H8 H 0.539970260 0.739841760 0.363953140 H9 H -0.041682810 0.612153240 0.170480660 H10 H 1.055248440 0.698002280 0.565913440 H11 H 0.630563470 0.868564710 0.361429570 H12 H -0.722963830 0.534802600 -0.052886620 H13 H 1.587091920 0.715632740 0.779856950 H14 H 0.692477560 1.074762900 0.349145460 O1 O -1.238128840 0.670775120 -0.213063260 O2 O 1.795991320 0.908290910 0.880694090 O3 O 0.620930620 1.379980950 0.314967440 N1 N -0.836396900 0.875392500 -0.074216380 N2 N 1.324362010 1.044525810 0.704710230 N3 N 0.487659340 1.380458360 0.301867710 N4 N -0.700797550 0.647820530 -0.040662060 N5 N 1.459960400 0.816953210 0.738264310 N6 N 0.623257540 1.152885730 0.335421660 #END data_T2_00388 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 30.1642 _cell_length_b 12.4759 _cell_length_c 15.6581 _cell_angle_alpha 90.0 _cell_angle_beta 149.8956 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626201360 0.798310810 0.075150230 C2 C 0.665267320 0.902255170 0.175750020 C3 C 0.636597860 1.005546950 0.109002540 C4 C 0.681012560 1.089989910 0.222077430 C5 C 0.731089170 1.254076570 0.352267510 C6 C 0.702787570 0.738547750 0.160356770 C7 C 0.705681440 0.704164060 0.080668100 C8 C 0.781662040 0.650891540 0.180797240 C9 C 0.889984880 0.560811600 0.287085660 C10 C 0.599455120 0.731160680 0.108121550 C11 C 0.515455370 0.690603880 -0.015483590 C12 C 0.504519720 0.631165810 0.040718210 C13 C 0.452430040 0.529712400 0.065936090 C14 C 0.756222020 0.764729730 0.395080230 C15 C 0.736011650 0.883983470 0.349824180 C16 C 0.780501270 0.968380150 0.463092660 C17 C 0.751921310 1.071675760 0.396556280 C18 C 0.773532440 0.720276000 0.334432110 C19 C 0.849586370 0.666997100 0.434761980 C20 C 0.852571140 0.632577410 0.355276560 C21 C 0.670199950 0.712888950 0.282196980 C22 C 0.659359620 0.653437040 0.338608360 C23 C 0.575428300 0.612851650 0.215196660 H1 H 0.571252000 0.812506760 -0.060059540 H2 H 0.581955610 1.019651760 -0.025440630 H3 H 0.651042240 0.718276040 -0.053772110 H4 H 0.460819840 0.704724010 -0.149920410 H5 H 0.624886180 1.240704610 0.089337530 H6 H 0.770351570 0.606009180 0.029659310 H7 H 0.369771480 0.577564910 -0.172796550 H8 H 0.811173010 0.750540930 0.530292270 H9 H 0.835131900 0.954262910 0.597527570 H10 H 0.904220020 0.652886850 0.569199820 H11 H 0.713997150 0.639334460 0.473049790 H12 H 0.830550700 1.187586350 0.595397650 H13 H 0.976015700 0.552888430 0.535718930 H14 H 0.575436610 0.524444650 0.333263750 O1 O 0.739163950 1.349747450 0.375986350 O2 O 0.930218590 0.516105760 0.297598600 O3 O 0.404082060 0.478759240 0.031688020 N1 N 0.669971160 1.200489590 0.199158480 N2 N 0.806042870 0.606817990 0.143341960 N3 N 0.431354570 0.580183560 -0.046034140 N4 N 0.780736310 1.171881380 0.471708430 N5 N 0.916808360 0.578210340 0.415892300 N6 N 0.542119980 0.551575840 0.226516350 #END data_T2_00389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4378 _cell_length_b 24.4498 _cell_length_c 12.8747 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423464400 0.925796020 0.749772060 C2 C 0.344382930 0.981271640 0.719270460 C3 C 0.441988140 1.027916810 0.693589760 C4 C 0.344604610 1.074576070 0.667911440 C5 C 0.250004340 1.160691840 0.620537620 C6 C 0.344382150 0.911959340 0.856257210 C7 C 0.441987080 0.900316150 0.945797440 C8 C 0.344600090 0.888668410 1.035359370 C9 C 0.249997900 0.867170690 1.200654440 C10 C 0.344381760 0.884153460 0.673775950 C11 C 0.441985300 0.849146400 0.609848050 C12 C 0.344598640 0.814133170 0.545899150 C13 C 0.249996380 0.749514780 0.427872070 C14 C 0.076534370 0.925796720 0.749771920 C15 C 0.155617950 0.981271910 0.719270370 C16 C 0.058015010 1.027917520 0.693589540 C17 C 0.155400790 1.074576370 0.667911290 C18 C 0.155615960 0.911959670 0.856257250 C19 C 0.058009930 0.900316960 0.945797150 C20 C 0.155395860 0.888668770 1.035359510 C21 C 0.155615430 0.884153790 0.673775830 C22 C 0.058010290 0.849147210 0.609847980 C23 C 0.155395230 0.814133430 0.545898970 H1 H 0.570086280 0.925797670 0.749772090 H2 H 0.587772950 1.027912080 0.693582230 H3 H 0.587771900 0.900315560 0.945792320 H4 H 0.587770250 0.849150570 0.609846130 H5 H 0.524388150 1.140842380 0.631456200 H6 H 0.524382410 0.872117520 1.162551550 H7 H 0.524380630 0.764416740 0.455059960 H8 H -0.070087520 0.925798850 0.749771810 H9 H -0.087769810 1.027913570 0.693581540 H10 H -0.087774880 0.900317060 0.945791560 H11 H -0.087774650 0.849151880 0.609846030 H12 H -0.024380310 1.140843360 0.631455870 H13 H -0.024386330 0.872117200 1.162551380 H14 H -0.024388240 0.764416880 0.455061280 O1 O 0.250005090 1.208247660 0.594376010 O2 O 0.249997280 0.855288900 1.291931090 O3 O 0.249995430 0.713837090 0.362680500 N1 N 0.397779340 1.126943240 0.639093140 N2 N 0.397773720 0.875589530 1.135876080 N3 N 0.397772320 0.774836390 0.474126110 N4 N 0.102227770 1.126943660 0.639092870 N5 N 0.102222010 0.875590280 1.135876100 N6 N 0.102220330 0.774837090 0.474125810 #END data_T2_00390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.1541 _cell_length_b 11.6245 _cell_length_c 28.8142 _cell_angle_alpha 57.9041 _cell_angle_beta 82.8685 _cell_angle_gamma 107.9217 _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 0.485959540 0.397585680 0.786353480 C2 C 0.393261650 0.420233400 0.829959680 C3 C 0.485954530 0.439325380 0.866615470 C4 C 0.375915180 0.458408750 0.903284990 C5 C 0.261316620 0.493602240 0.970968610 C6 C 0.321332340 0.249032880 0.802619010 C7 C 0.353517960 0.124122210 0.816288490 C8 C 0.182963710 -0.000817800 0.829959570 C9 C -0.043299200 -0.231406360 0.855190220 C10 C 0.496643600 0.523510630 0.726474790 C11 C 0.676252280 0.629429710 0.676126160 C12 C 0.653160650 0.735381760 0.625765880 C13 C 0.699054530 0.930930300 0.532822070 C14 C 0.125271860 0.397586070 0.786353910 C15 C 0.197011200 0.420233680 0.829959810 C16 C 0.086754910 0.439325950 0.866615850 C17 C 0.179208530 0.458409120 0.903285120 C18 C 0.125080470 0.249032940 0.802619230 C19 C -0.045685860 0.124122850 0.816288960 C20 C -0.013743660 -0.000817890 0.829959840 C21 C 0.300391740 0.523510940 0.726474960 C22 C 0.277050490 0.629430000 0.676126680 C23 C 0.456454490 0.735382170 0.625765960 H1 H 0.638394520 0.397584810 0.786355120 H2 H 0.637529940 0.439337890 0.866609060 H3 H 0.505088570 0.124129630 0.816286620 H4 H 0.827817130 0.629430680 0.676129630 H5 H 0.550326660 0.485491280 0.955367590 H6 H 0.271456560 -0.178249350 0.849366170 H7 H 0.951080270 0.885878250 0.554247940 H8 H -0.027165540 0.397585620 0.786355790 H9 H -0.064801420 0.439339230 0.866609870 H10 H -0.197246950 0.124131070 0.816287430 H11 H 0.125483130 0.629431220 0.676130430 H12 H -0.020203250 0.485492120 0.955368110 H13 H -0.299072920 -0.178248260 0.849365530 H14 H 0.380549060 0.885877000 0.554248140 O1 O 0.252345550 0.513037530 1.008345590 O2 O -0.113924840 -0.358734280 0.869112720 O3 O 0.778718630 1.038934950 0.481498160 N1 N 0.421327460 0.479824550 0.944440800 N2 N 0.160467630 -0.141037610 0.845296870 N3 N 0.796162030 0.854296710 0.569244400 N4 N 0.114055920 0.479825180 0.944440950 N5 N -0.146804520 -0.141037520 0.845297410 N6 N 0.488889910 0.854297260 0.569244810 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.091 _cell_length_b 12.6295 _cell_length_c 20.8163 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863693230 0.818517960 0.796005830 C2 C 0.893006180 0.859131000 0.735656970 C3 C 0.917679370 0.958058650 0.728425460 C4 C 0.942344730 0.980025660 0.669485220 C5 C 0.987862490 1.054182470 0.583273120 C6 C 0.805074460 0.787313050 0.775044760 C7 C 0.755790050 0.825849250 0.800934500 C8 C 0.706483290 0.787401050 0.775126970 C9 C 0.615487130 0.750051090 0.750069230 C10 C 0.892992520 0.715438660 0.814418190 C11 C 0.917653010 0.693556950 0.873404850 C12 C 0.942312880 0.594681500 0.880700230 C13 C 0.987831550 0.445810030 0.916735180 C14 C 0.863675680 0.681552390 0.704023100 C15 C 0.892996610 0.784607740 0.685609150 C16 C 0.917659940 0.806468610 0.626621440 C17 C 0.942335190 0.905329150 0.619321060 C18 C 0.805064830 0.712789410 0.724996580 C19 C 0.755770710 0.674257740 0.699129340 C20 C 0.706473590 0.712704540 0.724962630 C21 C 0.892982980 0.640914940 0.764369980 C22 C 0.917633530 0.541966320 0.771600260 C23 C 0.942303340 0.519985100 0.830536200 H1 H 0.863701140 0.876405980 0.834878690 H2 H 0.917689600 1.015605950 0.767082010 H3 H 0.755800040 0.883402740 0.839587650 H4 H 0.917662500 0.751117720 0.912054080 H5 H 0.977384220 1.136806360 0.670111520 H6 H 0.636473900 0.858365120 0.822818350 H7 H 0.977363280 0.579849010 0.975391750 H8 H 0.863668730 0.623669630 0.665147360 H9 H 0.917655670 0.748906420 0.587973050 H10 H 0.755766150 0.616701640 0.660477620 H11 H 0.917628210 0.484417190 0.732944650 H12 H 0.977356490 0.920156160 0.524614820 H13 H 0.636445740 0.641713060 0.677322550 H14 H 0.977334460 0.363197800 0.829895420 O1 O 1.013001640 1.115759060 0.549515120 O2 O 0.565238750 0.750035220 0.750090630 O3 O 1.012979590 0.384230030 0.950481940 N1 N 0.970035140 1.068823130 0.646410930 N2 N 0.651152310 0.808384520 0.789244380 N3 N 0.969998300 0.547853780 0.931965400 N4 N 0.970020220 0.952141140 0.568050500 N5 N 0.651137320 0.691703000 0.710883630 N6 N 0.969983460 0.431172010 0.853604650 #END data_T2_00392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6137 _cell_length_b 10.1044 _cell_length_c 31.1156 _cell_angle_alpha 90.0 _cell_angle_beta 36.3913 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633481170 0.870760390 0.550352600 C2 C 0.750465500 0.795372660 0.544206540 C3 C 0.936084280 0.787338330 0.482723440 C4 C 1.018078090 0.713545300 0.488151450 C5 C 1.214657770 0.606035600 0.468949340 C6 C 0.502138270 0.769511690 0.574830220 C7 C 0.478914980 0.739710770 0.539097650 C8 C 0.352007040 0.644158450 0.570287480 C9 C 0.163043980 0.496510370 0.598633250 C10 C 0.521711340 0.967428760 0.613448460 C11 C 0.515003220 1.104048540 0.610180560 C12 C 0.404628570 1.174957170 0.673840270 C13 C 0.246187260 1.334527810 0.762111190 C14 C 0.449047400 0.753797390 0.669419550 C15 C 0.650114610 0.731733130 0.608991070 C16 C 0.731957640 0.657886900 0.614503700 C17 C 0.917493970 0.649757860 0.553086590 C18 C 0.401786830 0.705871550 0.639615110 C19 C 0.274786500 0.610257900 0.670879230 C20 C 0.251422730 0.580370510 0.635222680 C21 C 0.421359900 0.903788730 0.678233420 C22 C 0.310875730 0.974596190 0.741961380 C23 C 0.304044590 1.111169940 0.738775290 H1 H 0.711432900 0.920189450 0.500030450 H2 H 1.013578270 0.836500490 0.432693630 H3 H 0.556418470 0.788865190 0.489064840 H4 H 0.592517520 1.153193710 0.560144200 H5 H 1.303623560 0.715970200 0.386689740 H6 H 0.340855820 0.615709840 0.505419630 H7 H 0.417012200 1.382904870 0.655076120 H8 H 0.371105550 0.704363270 0.719739200 H9 H 0.654449010 0.608750160 0.664540960 H10 H 0.197287140 0.561113540 0.720913550 H11 H 0.233386310 0.925442390 0.791992330 H12 H 1.011888850 0.530960250 0.575028060 H13 H 0.049117500 0.430701390 0.693758870 H14 H 0.125274240 1.197894470 0.843414950 O1 O 1.350988430 0.564278220 0.440415750 O2 O 0.086441620 0.432604620 0.596364330 O3 O 0.186487510 1.440262800 0.792924880 N1 N 1.196474960 0.685498650 0.438482730 N2 N 0.295933570 0.591702530 0.549535530 N3 N 0.367126010 1.309317190 0.689526440 N4 N 1.039354430 0.585857620 0.539916640 N5 N 0.138813700 0.492060730 0.650969230 N6 N 0.210005990 1.209675660 0.790960320 #END data_T2_00393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 31.4901 _cell_length_b 11.3082 _cell_length_c 12.6246 _cell_angle_alpha 90.0 _cell_angle_beta 36.2657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760486450 0.952228920 0.945933020 C2 C 0.729220160 0.983532400 0.900339030 C3 C 0.752357170 1.074730880 0.788119440 C4 C 0.716774410 1.088838880 0.763624270 C5 C 0.676728920 1.148554470 0.680139960 C6 C 0.697775380 0.956957430 1.150170200 C7 C 0.694460050 1.025819000 1.248078940 C8 C 0.632422760 1.017572560 1.433754420 C9 C 0.543562490 1.036019970 1.738132670 C10 C 0.783032250 0.822362120 0.894015780 C11 C 0.851410670 0.778057410 0.776483740 C12 C 0.861085840 0.656620780 0.746654650 C13 C 0.904577960 0.466166600 0.653292290 C14 C 0.656020990 0.815030400 1.102024070 C15 C 0.672380440 0.908882390 0.985268390 C16 C 0.636737580 0.922883000 0.960876900 C17 C 0.659802580 1.014015310 0.848750960 C18 C 0.640935220 0.882307100 1.235100260 C19 C 0.578839240 0.873969630 1.420838020 C20 C 0.575450660 0.942749070 1.518881710 C21 C 0.726192130 0.747711620 0.978945660 C22 C 0.735790420 0.626209000 0.949242230 C23 C 0.804114150 0.581797310 0.831781120 H1 H 0.804635640 1.010215420 0.879963480 H2 H 0.796259720 1.132373380 0.722519250 H3 H 0.738360120 1.083468610 1.182479710 H4 H 0.895307760 0.835715480 0.710886210 H5 H 0.762014510 1.234676270 0.585740540 H6 H 0.640103600 1.131641300 1.554334370 H7 H 0.970612230 0.609954190 0.561140750 H8 H 0.611870480 0.757049210 1.167991050 H9 H 0.592844550 0.865220120 1.026459310 H10 H 0.534943760 0.816313760 1.486421470 H11 H 0.691891750 0.568561420 1.014828270 H12 H 0.596772800 1.017657570 0.832642820 H13 H 0.474862200 0.914620750 1.801237850 H14 H 0.805370020 0.392935020 0.808046240 O1 O 0.670345430 1.202191140 0.610532010 O2 O 0.510227220 1.066850480 1.882714860 O3 O 0.944329360 0.381653980 0.578205890 N1 N 0.725760520 1.168925470 0.663034970 N2 N 0.611722330 1.072560880 1.569044910 N3 N 0.920868200 0.584580620 0.640074280 N4 N 0.636765960 1.052044980 0.796009670 N5 N 0.522727500 0.955680960 1.702019890 N6 N 0.831873440 0.467700330 0.773048950 #END data_T2_00394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3077 _cell_length_b 7.8705 _cell_length_c 32.7585 _cell_angle_alpha 90.0 _cell_angle_beta 117.9004 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353323310 0.419442780 0.670875510 C2 C 0.281052830 0.435470680 0.636786640 C3 C 0.233775990 0.312809790 0.628313710 C4 C 0.170445120 0.351915330 0.595851840 C5 C 0.060567980 0.353444280 0.546404540 C6 C 0.389600710 0.449130220 0.642837450 C7 C 0.433613290 0.337945520 0.639447720 C8 C 0.461596080 0.388542130 0.612074570 C9 C 0.520245030 0.411286700 0.572025360 C10 C 0.369800590 0.570583290 0.703830360 C11 C 0.397139120 0.561517920 0.751723850 C12 C 0.408438320 0.714255160 0.775645630 C13 C 0.436292470 0.925509200 0.830265340 C14 C 0.324783620 0.707293130 0.628208690 C15 C 0.265524470 0.592090500 0.613571650 C16 C 0.202189070 0.631395190 0.581091260 C17 C 0.154880620 0.508899270 0.572582890 C18 C 0.374072220 0.605750900 0.619622260 C19 C 0.402025890 0.656534170 0.592224730 C20 C 0.446031550 0.545526190 0.588805460 C21 C 0.354272050 0.727204160 0.680615180 C22 C 0.365551980 0.880104690 0.704501080 C23 C 0.392873890 0.871238830 0.752376780 H1 H 0.365382910 0.297787290 0.688906510 H2 H 0.245771330 0.191859930 0.646247310 H3 H 0.445604980 0.216989660 0.657378340 H4 H 0.409126730 0.440554870 0.769650970 H5 H 0.106671580 0.143525430 0.588865090 H6 H 0.527511990 0.196488090 0.612324960 H7 H 0.450637180 0.667248330 0.848738320 H8 H 0.312720070 0.828944280 0.610175530 H9 H 0.190198580 0.752362710 0.563166470 H10 H 0.390031860 0.777495810 0.574297030 H11 H 0.353554160 1.001059350 0.686569850 H12 H 0.061528060 0.598842790 0.521375510 H13 H 0.482369830 0.651807090 0.544836060 H14 H 0.405494940 1.122566180 0.781248780 O1 O 0.004187800 0.310943060 0.525523140 O2 O 0.556939570 0.380515450 0.556340670 O3 O 0.455961440 0.998823960 0.866852340 N1 N 0.112732340 0.261000130 0.579399710 N2 N 0.506373490 0.310529990 0.601338320 N3 N 0.434485080 0.750871940 0.822475780 N4 N 0.088419370 0.506221700 0.543051780 N5 N 0.482060240 0.555751140 0.564990110 N6 N 0.410171780 0.996093530 0.786127640 #END data_T2_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 13.502 _cell_length_b 12.5128 _cell_length_c 14.2282 _cell_angle_alpha 90.0 _cell_angle_beta 85.246 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782093150 0.912859870 0.752572060 C2 C 0.884484720 0.892053550 0.787500610 C3 C 0.975217710 0.901144380 0.734085600 C4 C 1.060473830 0.878671870 0.779043100 C5 C 1.220220510 0.850954250 0.819062040 C6 C 0.722151720 0.810292020 0.771744980 C7 C 0.676363440 0.750605350 0.705075240 C8 C 0.625060170 0.659349080 0.736779280 C9 C 0.532775330 0.504703390 0.752339940 C10 C 0.732948680 0.997858270 0.818170060 C11 C 0.696276760 1.095902260 0.790540240 C12 C 0.654100760 1.162417610 0.861293160 C13 C 0.578666620 1.298955780 0.948922780 C14 C 0.772308240 0.856721390 0.927605630 C15 C 0.879160550 0.861508620 0.882736590 C16 C 0.964387930 0.839011880 0.927808230 C17 C 1.055137350 0.848055980 0.874500490 C18 C 0.716827580 0.779746740 0.866981520 C19 C 0.665533750 0.688472190 0.898799910 C20 C 0.619723690 0.628732800 0.832236800 C21 C 0.727624590 0.967313120 0.913406710 C22 C 0.685447040 1.033769240 0.984263760 C23 C 0.648764240 1.131801850 0.956750370 H1 H 0.786231860 0.936584250 0.678597800 H2 H 0.979324320 0.924744480 0.660536680 H3 H 0.680476350 0.774200510 0.631524910 H4 H 0.700396810 1.119491360 0.716988140 H5 H 1.190524330 0.898214750 0.682406580 H6 H 0.561158090 0.581227710 0.621324110 H7 H 0.603197140 1.308365730 0.801295160 H8 H 0.768176040 0.832994620 1.001579110 H9 H 0.960271460 0.815431860 1.001362430 H10 H 0.661423440 0.664887280 0.972352710 H11 H 0.681343370 1.010177940 1.057814870 H12 H 1.175046540 0.809415980 0.959271980 H13 H 0.545678020 0.492429570 0.898189900 H14 H 0.587717350 1.219565890 1.078160570 O1 O 1.309911390 0.844101460 0.814804610 O2 O 0.483270580 0.427767380 0.734579090 O3 O 0.538498720 1.382817870 0.970959240 N1 N 1.160742000 0.879739210 0.747529730 N2 N 0.572053690 0.583225330 0.690391690 N3 N 0.611348160 1.263361760 0.858730200 N4 N 1.152405940 0.831914800 0.896641870 N5 N 0.563718100 0.535400410 0.839503740 N6 N 0.603012570 1.215537120 1.007842470 #END data_T2_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 28.5042 _cell_length_b 7.0413 _cell_length_c 23.297 _cell_angle_alpha 90.0 _cell_angle_beta 101.1337 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380454860 0.514134830 0.140423850 C2 C 0.393932610 0.437179320 0.084376050 C3 C 0.417685870 0.537086720 0.047046610 C4 C 0.426698480 0.441377880 -0.001932150 C5 C 0.449760280 0.350155340 -0.087251900 C6 C 0.326362560 0.487917960 0.133275320 C7 C 0.293283210 0.630506260 0.137064550 C8 C 0.245452440 0.577479240 0.129220110 C9 C 0.163612320 0.565023970 0.119823070 C10 C 0.403138680 0.379281840 0.189469580 C11 C 0.434630880 0.430512440 0.240497250 C12 C 0.451390300 0.286105710 0.279899590 C13 C 0.488759200 0.104998910 0.357698820 C14 C 0.354227050 0.166077570 0.119722320 C15 C 0.379662030 0.247800960 0.073112450 C16 C 0.388657620 0.151865970 0.024134790 C17 C 0.412394740 0.251559240 -0.013221950 C18 C 0.312091820 0.298538510 0.122011560 C19 C 0.264254690 0.245281480 0.114152390 C20 C 0.231148550 0.387660360 0.117930170 C21 C 0.388868020 0.189902140 0.178205840 C22 C 0.405602430 0.045289910 0.217585200 C23 C 0.437086600 0.096287450 0.268609850 H1 H 0.391539670 0.661233760 0.149170890 H2 H 0.428709990 0.683339580 0.055751310 H3 H 0.304306720 0.776761850 0.145764690 H4 H 0.445653540 0.576771510 0.249192100 H5 H 0.463540000 0.624580840 -0.052514750 H6 H 0.201571580 0.821290220 0.137068970 H7 H 0.499249040 0.400136330 0.354832280 H8 H 0.343142700 0.018979900 0.110971460 H9 H 0.377639340 0.005601720 0.015441230 H10 H 0.253235800 0.099019900 0.105454370 H11 H 0.394582450 -0.100968240 0.208882000 H12 H 0.422053280 0.074029260 -0.085259940 H13 H 0.160084620 0.270738030 0.104325020 H14 H 0.457761470 -0.150415040 0.322087660 O1 O 0.466445350 0.352190990 -0.131250910 O2 O 0.122367980 0.610551360 0.117761790 O3 O 0.513351490 0.057392230 0.403774540 N1 N 0.449095890 0.496960820 -0.047208290 N2 N 0.204053480 0.680964480 0.130117230 N3 N 0.482483440 0.287034490 0.333817180 N4 N 0.426752320 0.200448810 -0.064843830 N5 N 0.181709810 0.384452610 0.112481300 N6 N 0.460139880 -0.009477830 0.316181340 #END data_T2_00397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.3083 _cell_length_b 12.8673 _cell_length_c 14.4394 _cell_angle_alpha 126.0479 _cell_angle_beta 87.827 _cell_angle_gamma 94.5943 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087774070 0.544424220 0.772205190 C2 C 0.142729260 0.610993840 0.896141230 C3 C 0.052087380 0.616135090 0.981641180 C4 C 0.124068580 0.681660080 1.089400910 C5 C 0.185903440 0.776256630 1.278578970 C6 C 0.105277270 0.647691930 0.750525450 C7 C -0.016871440 0.683713830 0.713568930 C8 C 0.023604620 0.780114570 0.698833770 C9 C 0.027300410 0.931674660 0.661930880 C10 C 0.213200200 0.448016910 0.696990370 C11 C 0.181806210 0.316137420 0.615054010 C12 C 0.313058430 0.244595610 0.555336310 C13 C 0.484291300 0.086202220 0.435419340 C14 C 0.377132210 0.651826340 0.811760370 C15 C 0.300169390 0.669431300 0.917663000 C16 C 0.372341500 0.735004820 1.025419660 C17 C 0.281874750 0.740233350 1.110972750 C18 C 0.262718310 0.706129950 0.772047490 C19 C 0.303386050 0.802584880 0.757348090 C20 C 0.181410960 0.838688310 0.720405790 C21 C 0.370641450 0.506454820 0.718512410 C22 C 0.502061790 0.435007990 0.658832890 C23 C 0.470864300 0.303168680 0.576908050 H1 H -0.034517340 0.499035640 0.755492150 H2 H -0.069498880 0.570990830 0.965010590 H3 H -0.138460940 0.638576940 0.696946810 H4 H 0.060212650 0.271009340 0.598441610 H5 H -0.039013140 0.676259090 1.206177290 H6 H -0.184210490 0.818534940 0.641623070 H7 H 0.234163460 0.044513200 0.434279220 H8 H 0.499421830 0.697219590 0.828481220 H9 H 0.493939980 0.780124190 1.042032720 H10 H 0.424981310 0.847711500 0.773969430 H11 H 0.623653080 0.480143670 0.675463580 H12 H 0.418689140 0.846145810 1.268744750 H13 H 0.273492560 0.988420290 0.704187910 H14 H 0.691865620 0.214400500 0.496844980 O1 O 0.176478070 0.812322670 1.377092940 O2 O -0.014223880 0.999181400 0.635575150 O3 O 0.535283020 -0.017444020 0.363255260 N1 N 0.069344840 0.704904700 1.191819530 N2 N -0.066476230 0.838000790 0.663759370 N3 N 0.324855800 0.114002430 0.469788890 N4 N 0.315850790 0.796400780 1.225516430 N5 N 0.180029510 0.929497600 0.697456970 N6 N 0.571361950 0.205498970 0.503486390 #END data_T2_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 20.4845 _cell_length_b 13.5353 _cell_length_c 12.7881 _cell_angle_alpha 90.0 _cell_angle_beta 134.3449 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083029060 0.955965250 0.177760490 C2 C 0.117262110 0.860804030 0.164849150 C3 C 0.097274980 0.829254630 0.041450330 C4 C 0.135263860 0.740107780 0.051770030 C5 C 0.180049260 0.600709070 0.012420350 C6 C 0.034165570 0.924505980 0.223383140 C7 C -0.055717120 0.946521340 0.149202840 C8 C -0.087632830 0.910960040 0.208763500 C9 C -0.171851260 0.870468010 0.260297380 C10 C 0.168214900 1.012539760 0.307779000 C11 C 0.191064960 1.108561540 0.304548510 C12 C 0.271911880 1.147020740 0.435070920 C13 C 0.395809660 1.243137550 0.617569340 C14 C 0.186189590 0.853522270 0.415710750 C15 C 0.173391890 0.805064880 0.294318280 C16 C 0.211450430 0.715873540 0.304807580 C17 C 0.191524170 0.684239020 0.181540140 C18 C 0.090295600 0.868766340 0.352852980 C19 C 0.058459560 0.833138950 0.412562730 C20 C -0.031372630 0.855090990 0.338533720 C21 C 0.224345100 0.956800130 0.437248990 C22 C 0.305240840 0.995179720 0.567906880 C23 C 0.328172100 1.091152170 0.564840810 H1 H 0.039430300 0.999257570 0.077193750 H2 H 0.053931700 0.872310940 -0.058531750 H3 H -0.099062900 0.989571070 0.049214560 H4 H 0.147715960 1.151603610 0.204552870 H5 H 0.094622080 0.707422160 -0.151747200 H6 H -0.227540560 0.954395930 0.075192990 H7 H 0.292157150 1.295558230 0.402260270 H8 H 0.229787670 0.810224520 0.516272400 H9 H 0.254806340 0.672833780 0.404805350 H10 H 0.101812990 0.790092720 0.512554400 H11 H 0.348590850 0.952125930 0.667891540 H12 H 0.257799890 0.545379710 0.224638960 H13 H -0.064362530 0.792355220 0.451581050 H14 H 0.455334060 1.133516430 0.778647420 O1 O 0.189247080 0.539154890 -0.045141250 O2 O -0.233888410 0.863548730 0.252939450 O3 O 0.448703900 1.311636180 0.682514030 N1 N 0.129587790 0.688029890 -0.048083410 N2 N -0.171762730 0.919033460 0.164181960 N3 N 0.314337790 1.238160980 0.470124140 N4 N 0.217470960 0.600758470 0.154627980 N5 N -0.083879790 0.831761450 0.366892910 N6 N 0.402221030 1.150889050 0.672835440 #END data_T2_00399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.0576 _cell_length_b 13.5764 _cell_length_c 18.5556 _cell_angle_alpha 90.0 _cell_angle_beta 32.6729 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237054540 0.844078490 0.325500060 C2 C 0.206159360 0.757689130 0.419219300 C3 C 0.171489900 0.763730090 0.543360600 C4 C 0.147121510 0.676268920 0.613681810 C5 C 0.097658990 0.555666460 0.766960520 C6 C 0.309216990 0.818705410 0.192699030 C7 C 0.361227020 0.876058450 0.126329690 C8 C 0.423555510 0.839924140 0.006093040 C9 C 0.534090050 0.814054420 -0.192308610 C10 C 0.208317770 0.842093150 0.299077040 C11 C 0.175464450 0.919096570 0.322206470 C12 C 0.152904410 0.902614710 0.291501820 C13 C 0.106766370 0.913012860 0.258346820 C14 C 0.255387290 0.677737780 0.229705650 C15 C 0.216134260 0.667183080 0.367097280 C16 C 0.191780090 0.579628600 0.437337770 C17 C 0.157119550 0.585552440 0.561438710 C18 C 0.319192020 0.728198730 0.140576660 C19 C 0.381517340 0.691954930 0.020305990 C20 C 0.433553730 0.749207430 -0.046150330 C21 C 0.218292710 0.751586420 0.246954780 C22 C 0.195754800 0.734994100 0.216183140 C23 C 0.162902410 0.811898470 0.239258800 H1 H 0.229306020 0.914376810 0.365988540 H2 H 0.163783030 0.833632580 0.583613860 H3 H 0.353520340 0.945957350 0.166587670 H4 H 0.167758220 0.988991400 0.362469570 H5 H 0.095712230 0.704567120 0.801373990 H6 H 0.495265780 0.941126820 -0.076845700 H7 H 0.104041370 1.031711530 0.335758480 H8 H 0.263134600 0.607436170 0.189223390 H9 H 0.199480290 0.509733580 0.397083330 H10 H 0.389217770 0.622056400 -0.019943880 H11 H 0.203456020 0.665091550 0.175937640 H12 H 0.124710640 0.441452140 0.649847770 H13 H 0.524264710 0.678012830 -0.228374240 H14 H 0.133041070 0.768597080 0.184229400 O1 O 0.067583410 0.514114080 0.866031370 O2 O 0.592370420 0.824825070 -0.287459710 O3 O 0.078516880 0.943797020 0.254484510 N1 N 0.111187300 0.656007470 0.737466630 N2 N 0.484924030 0.877275240 -0.083998370 N3 N 0.118998250 0.962017020 0.301904390 N4 N 0.126805030 0.514301080 0.655858690 N5 N 0.500541830 0.735568490 -0.165606030 N6 N 0.134615890 0.820310200 0.220296800 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.9899 _cell_length_b 10.2461 _cell_length_c 25.457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306130620 0.771629770 0.601859330 C2 C 0.373254910 0.862774590 0.605701870 C3 C 0.372895050 0.996620010 0.596387150 C4 C 0.440035480 1.062533140 0.601993220 C5 C 0.534486070 1.213845680 0.605814410 C6 C 0.327659410 0.664881240 0.562702300 C7 C 0.288956610 0.632297040 0.517216980 C8 C 0.317742270 0.531735020 0.486649230 C9 C 0.341401430 0.375807990 0.423716840 C10 C 0.299590450 0.704548090 0.655341480 C11 C 0.237297430 0.705362970 0.687760280 C12 C 0.242489280 0.638218960 0.735116790 C13 C 0.222605820 0.543974340 0.816001820 C14 C 0.426211080 0.650719250 0.628416060 C15 C 0.438590730 0.796986860 0.620151450 C16 C 0.505796910 0.862799290 0.625779500 C17 C 0.505523200 0.996592520 0.616476430 C18 C 0.392995690 0.599093130 0.577151890 C19 C 0.421859940 0.498475160 0.546609640 C20 C 0.383230180 0.465794220 0.501132310 C21 C 0.364926780 0.638760000 0.669791160 C22 C 0.370200010 0.571541680 0.717152670 C23 C 0.307976820 0.572278430 0.749599980 H1 H 0.255382860 0.822733440 0.590635190 H2 H 0.322432000 1.047423850 0.585232460 H3 H 0.238496710 0.683107390 0.506059950 H4 H 0.186841140 0.756180630 0.676600370 H5 H 0.425292510 1.266997630 0.585599640 H6 H 0.248518770 0.499763330 0.418891880 H7 H 0.139770910 0.653748790 0.778029240 H8 H 0.476961640 0.599622690 0.639639130 H9 H 0.556252920 0.811987090 0.636943940 H10 H 0.472319040 0.447669290 0.557771760 H11 H 0.420662690 0.520742460 0.728311790 H12 H 0.615233780 1.075743080 0.627606750 H13 H 0.438459170 0.308506180 0.460899300 H14 H 0.329711770 0.462491690 0.820035860 O1 O 0.568562570 1.315612740 0.603925690 O2 O 0.336377150 0.307890900 0.384969630 O3 O 0.193548030 0.510155650 0.856674300 N1 N 0.459154540 1.193133270 0.595847630 N2 N 0.293808830 0.475485530 0.439907500 N3 N 0.192080290 0.619486410 0.775830030 N4 N 0.561451580 1.090128690 0.618471570 N5 N 0.396106190 0.372481390 0.462531230 N6 N 0.294377680 0.516482210 0.798453940 #END data_T2_00401 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 30.9235 _cell_length_b 30.9235 _cell_length_c 12.5639 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185155450 0.133440870 0.529883630 C2 C 0.209240490 0.125177010 0.425501440 C3 C 0.206525090 0.087916400 0.363729680 C4 C 0.231094580 0.086671220 0.271023600 C5 C 0.264535720 0.068643570 0.113435580 C6 C 0.219830760 0.143715840 0.612951400 C7 C 0.226027080 0.122043250 0.708832120 C8 C 0.259506840 0.136393450 0.773815520 C9 C 0.309386310 0.147150610 0.907248890 C10 C 0.159581000 0.175261680 0.513574260 C11 C 0.115115050 0.180109720 0.525851450 C12 C 0.097920080 0.220985310 0.507202280 C13 C 0.054274710 0.280696910 0.486277990 C14 C 0.233691050 0.197532530 0.474871580 C15 C 0.235648700 0.160049400 0.395569470 C16 C 0.260242960 0.158851410 0.302843830 C17 C 0.257564170 0.121624680 0.241021980 C18 C 0.246239200 0.178588400 0.583019260 C19 C 0.279745540 0.192978960 0.647945450 C20 C 0.285976590 0.171346910 0.743813970 C21 C 0.185989410 0.210134310 0.483641970 C22 C 0.168833280 0.251045020 0.464965320 C23 C 0.124389590 0.255938720 0.477200730 H1 H 0.164643770 0.106353120 0.553130720 H2 H 0.186126000 0.060987030 0.386846470 H3 H 0.205630240 0.095111700 0.731945500 H4 H 0.094720900 0.153175590 0.548961250 H5 H 0.221491730 0.026137520 0.189808720 H6 H 0.262549570 0.098013780 0.916551460 H7 H 0.028997500 0.220270260 0.531129160 H8 H 0.254204170 0.224618510 0.451619690 H9 H 0.280634490 0.185786400 0.279726470 H10 H 0.300139280 0.219911810 0.624824800 H11 H 0.189229770 0.277975390 0.441841600 H12 H 0.298264470 0.127516760 0.102791610 H13 H 0.339321900 0.199393670 0.829536080 H14 H 0.105770430 0.321649800 0.444114280 O1 O 0.275694280 0.049036950 0.034694050 O2 O 0.329617640 0.143445090 0.989228030 O3 O 0.022862750 0.304018670 0.482988550 N1 N 0.235940370 0.055258610 0.192739920 N2 N 0.274349360 0.122486690 0.872517970 N3 N 0.055891160 0.236846110 0.512033960 N4 N 0.277287980 0.109858730 0.145874970 N5 N 0.315697200 0.177086660 0.825652770 N6 N 0.097238930 0.291446180 0.465168580 #END data_T2_00402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 11.4142 _cell_length_b 22.1597 _cell_length_c 10.9936 _cell_angle_alpha 90.0 _cell_angle_beta 67.2123 _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 0.327231500 0.339941200 0.042003010 C2 C 0.400489990 0.393829980 -0.038877380 C3 C 0.531594310 0.401836710 -0.087452340 C4 C 0.580146340 0.454173630 -0.159171270 C5 C 0.705801530 0.531421320 -0.281412810 C6 C 0.229882510 0.366057270 0.170068810 C7 C 0.217506060 0.350712060 0.297233820 C8 C 0.122536680 0.379687320 0.401289470 C9 C -0.016685940 0.413812940 0.603436950 C10 C 0.250849320 0.313855650 -0.033347880 C11 C 0.256141880 0.254624390 -0.077271170 C12 C 0.178855520 0.239704600 -0.144354200 C13 C 0.072273980 0.192819220 -0.258065200 C14 C 0.180311670 0.418796080 0.000834450 C15 C 0.320550580 0.436734920 -0.061277160 C16 C 0.368987170 0.489111150 -0.133016640 C17 C 0.500021140 0.497178310 -0.181623220 C18 C 0.149942630 0.408962540 0.147669000 C19 C 0.054897410 0.437987500 0.251668890 C20 C 0.042411310 0.422692190 0.378837780 C21 C 0.170909440 0.356760920 -0.055747920 C22 C 0.093534050 0.341899370 -0.122835560 C23 C 0.098730430 0.282709150 -0.166806130 H1 H 0.389327110 0.306616460 0.059400670 H2 H 0.593327320 0.368696190 -0.070159170 H3 H 0.279245260 0.317575040 0.314527330 H4 H 0.317888110 0.221491420 -0.059976750 H5 H 0.783803020 0.456206670 -0.223265740 H6 H 0.122355660 0.348531250 0.586816180 H7 H 0.203824510 0.146219790 -0.201908620 H8 H 0.118222610 0.452123600 -0.016565680 H9 H 0.307245130 0.522242550 -0.150323200 H10 H -0.006838600 0.471122310 0.234362720 H11 H 0.031804460 0.375038240 -0.140140190 H12 H 0.551407370 0.580937960 -0.288385550 H13 H -0.110042390 0.473261670 0.521697370 H14 H -0.028573370 0.270950830 -0.267025930 O1 O 0.797316300 0.562205700 -0.342719580 O2 O -0.071460880 0.420775810 0.721269170 O3 O 0.035556350 0.155056230 -0.314681070 N1 N 0.703442150 0.475984820 -0.220382690 N2 N 0.084745350 0.375273200 0.537356310 N3 N 0.160920370 0.186030230 -0.200365150 N4 N 0.578280100 0.543161560 -0.255454480 N5 N -0.040416270 0.442450280 0.502284650 N6 N 0.035758630 0.253207260 -0.235437180 #END data_T2_00403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2304 _cell_length_b 22.9407 _cell_length_c 10.5162 _cell_angle_alpha 90.0 _cell_angle_beta 77.0937 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703042110 0.902934750 0.326938950 C2 C 0.778356600 0.946688380 0.275297330 C3 C 0.787782880 0.979729020 0.162053520 C4 C 0.861257530 1.017249590 0.131766400 C5 C 0.968913710 1.084535730 0.039628950 C6 C 0.749541140 0.844941860 0.340971350 C7 C 0.734742000 0.792407720 0.282947260 C8 C 0.783978740 0.744334960 0.307906100 C9 C 0.846891590 0.653658220 0.317739950 C10 C 0.659130070 0.922622550 0.465526110 C11 C 0.568317500 0.935428640 0.512216740 C12 C 0.541524290 0.952716600 0.641910120 C13 C 0.464118530 0.982672190 0.845038650 C14 C 0.816971400 0.910896010 0.474582880 C15 C 0.840345510 0.951020060 0.355630730 C16 C 0.913876740 0.988540330 0.325462160 C17 C 0.923390550 1.021591380 0.212286590 C18 C 0.811530550 0.849273520 0.421305130 C19 C 0.860837270 0.801219220 0.446357440 C20 C 0.846112070 0.748676650 0.388426210 C21 C 0.721119470 0.926954300 0.545860030 C22 C 0.694412130 0.944239960 0.675625950 C23 C 0.603657130 0.957058390 0.722430210 H1 H 0.654894640 0.899571070 0.264537250 H2 H 0.739900970 0.976385240 0.100022430 H3 H 0.686865320 0.789064730 0.220907860 H4 H 0.520446920 0.932086350 0.450167580 H5 H 0.861154450 1.063231110 -0.046624660 H6 H 0.749435900 0.668760540 0.207997600 H7 H 0.399018360 0.969983860 0.690720270 H8 H 0.865122900 0.914261570 0.536977950 H9 H 0.961744220 0.991887690 0.387514950 H10 H 0.908709900 0.804567320 0.508402100 H11 H 0.742290880 0.947588450 0.737661100 H12 H 1.041365820 1.075824100 0.186916480 H13 H 0.929646020 0.681352830 0.441541070 H14 H 0.579229510 0.982575630 0.924262370 O1 O 1.011208980 1.120494630 -0.033485090 O2 O 0.864466070 0.602382300 0.300957340 O3 O 0.404219740 0.998025670 0.934973740 N1 N 0.890366800 1.055631280 0.028629820 N2 N 0.785876490 0.686650880 0.266784750 N3 N 0.458097820 0.968391650 0.718325190 N4 N 0.987423520 1.062413520 0.154408870 N5 N 0.882933720 0.693433130 0.392563150 N6 N 0.555154970 0.975174030 0.844103940 #END data_T2_00404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.0653 _cell_length_b 12.4796 _cell_length_c 43.7419 _cell_angle_alpha 90.0 _cell_angle_beta 157.3343 _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 0.346703700 0.758278930 0.714412160 C2 C 0.272254030 0.741799680 0.638697070 C3 C 0.308565450 0.753716790 0.631589570 C4 C 0.227347310 0.734978550 0.557269780 C5 C 0.128755050 0.713801110 0.449441840 C6 C 0.284453380 0.842310530 0.694329310 C7 C 0.331019500 0.938773340 0.734004980 C8 C 0.260061130 1.004590450 0.706483050 C9 C 0.180412270 1.139450240 0.685029590 C10 C 0.340419070 0.653403270 0.728451100 C11 C 0.434039440 0.591003110 0.796804080 C12 C 0.410146550 0.497915580 0.797963660 C13 C 0.417360230 0.339499580 0.829442240 C14 C 0.137606970 0.703720660 0.594848090 C15 C 0.158484360 0.712114410 0.573642230 C16 C 0.077142720 0.693333010 0.499259260 C17 C 0.113313160 0.705224200 0.492063700 C18 C 0.170682920 0.812625210 0.629274010 C19 C 0.099594270 0.878388900 0.601673180 C20 C 0.146026620 0.974836360 0.641276750 C21 C 0.226648580 0.623717770 0.663395750 C22 C 0.202615470 0.530619230 0.664473010 C23 C 0.296112660 0.468161250 0.732757750 H1 H 0.435072390 0.781337580 0.764941360 H2 H 0.396435090 0.776633590 0.681836410 H3 H 0.418886130 0.961694370 0.784247970 H4 H 0.521902610 0.613929420 0.847042660 H5 H 0.303710860 0.758402240 0.561342830 H6 H 0.351007240 1.148079620 0.777029170 H7 H 0.567926930 0.415721770 0.909227400 H8 H 0.049236030 0.680663650 0.544315480 H9 H -0.010718370 0.670397250 0.449020990 H10 H 0.011730240 0.855457340 0.551431140 H11 H 0.114747830 0.507693240 0.614226640 H12 H -0.027034940 0.672102640 0.372218400 H13 H 0.020262030 1.061779550 0.587905810 H14 H 0.237181040 0.329423330 0.720103500 O1 O 0.105795860 0.710321590 0.407900170 O2 O 0.167921010 1.222130660 0.691195810 O3 O 0.452828870 0.260222970 0.864824510 N1 N 0.234115560 0.739499650 0.529851200 N2 N 0.278350320 1.104005600 0.731593940 N3 N 0.481254950 0.418989950 0.855259220 N4 N 0.055985070 0.693020930 0.427994110 N5 N 0.100219470 1.057527270 0.629736470 N6 N 0.303124050 0.372511260 0.753401720 #END data_T2_00405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.7966 _cell_length_b 11.3609 _cell_length_c 12.7462 _cell_angle_alpha 90.0 _cell_angle_beta 89.9403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084308310 0.798754380 0.122413220 C2 C 0.101432650 0.762109570 0.016186990 C3 C 0.086745210 0.673797230 -0.048657560 C4 C 0.106613350 0.653810200 -0.142626630 C5 C 0.128200530 0.587069920 -0.303337370 C6 C 0.118052230 0.786849870 0.201597650 C7 C 0.117345470 0.719330710 0.292689460 C8 C 0.151195700 0.720154480 0.354694170 C9 C 0.198583220 0.691834480 0.481839460 C10 C 0.075477740 0.930475590 0.114035650 C11 C 0.038969270 0.983716140 0.131459010 C12 C 0.037008380 1.105325430 0.119768590 C13 C 0.018302900 1.299924950 0.110896660 C14 C 0.145785660 0.920359200 0.070623320 C15 C 0.134882530 0.828275030 -0.011991810 C16 C 0.154786710 0.808386420 -0.105977210 C17 C 0.140140980 0.720129510 -0.170871010 C18 C 0.151502360 0.853015600 0.173418700 C19 C 0.185387680 0.853921180 0.235369020 C20 C 0.184723460 0.786473670 0.326449870 C21 C 0.108927850 0.996641470 0.085856560 C22 C 0.107011160 1.118305730 0.074139070 C23 C 0.070535910 1.171644670 0.091524300 H1 H 0.058326670 0.747358110 0.144298380 H2 H 0.060909240 0.622707970 -0.026894040 H3 H 0.091510700 0.668234010 0.314449140 H4 H 0.013135960 0.932610590 0.153214580 H5 H 0.078466670 0.513920150 -0.228590300 H6 H 0.142900610 0.609842150 0.490246320 H7 H -0.022145630 1.166534960 0.150624230 H8 H 0.171767930 0.971749970 0.048733060 H9 H 0.180617980 0.859497140 -0.127739840 H10 H 0.211220150 0.905024620 0.213602670 H11 H 0.132845170 1.169400460 0.052369120 H12 H 0.175710530 0.706272970 -0.310510630 H13 H 0.240144330 0.802196890 0.408327770 H14 H 0.075098500 1.358888220 0.068706090 O1 O 0.130864100 0.531902150 -0.384288550 O2 O 0.215492040 0.657900900 0.559861900 O3 O -0.001285840 1.389075070 0.113777920 N1 N 0.100121760 0.574428060 -0.223836870 N2 N 0.160394510 0.664138710 0.448545090 N3 N 0.006016360 1.184862300 0.130901350 N4 N 0.152494590 0.678024220 -0.267956820 N5 N 0.212767470 0.767734240 0.404424860 N6 N 0.058389290 1.288458200 0.086780960 #END data_T2_00406 loop_ _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 9.3768 _cell_length_b 33.1844 _cell_length_c 15.7583 _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 0.836007730 0.600750020 0.536973440 C2 C 0.817382270 0.641571700 0.580679140 C3 C 0.695344520 0.654835340 0.622474380 C4 C 0.699698840 0.693129230 0.658308990 C5 C 0.652537400 0.752882160 0.727035660 C6 C 0.877710760 0.609951370 0.445149140 C7 C 0.806400310 0.596625220 0.372953130 C8 C 0.861505000 0.608320030 0.294773730 C9 C 0.908013470 0.618978670 0.153090030 C10 C 0.966747180 0.581168470 0.577843480 C11 C 0.970288000 0.543648270 0.617252780 C12 C 1.100256790 0.531144950 0.650711720 C13 C 1.284931800 0.497145000 0.715070830 C14 C 1.060924010 0.645269930 0.526361750 C15 C 0.939759600 0.665794950 0.574905270 C16 C 0.944276120 0.704108770 0.610729690 C17 C 0.822360680 0.717408820 0.652521760 C18 C 1.000088760 0.634174820 0.439375170 C19 C 1.055334400 0.645899220 0.361208420 C20 C 0.984166930 0.632599720 0.288986280 C21 C 1.089125330 0.605391920 0.572069630 C22 C 1.219220650 0.592921990 0.605507930 C23 C 1.222918420 0.555424450 0.644924520 H1 H 0.740949370 0.581935880 0.541459020 H2 H 0.600839890 0.636124340 0.626937790 H3 H 0.711889180 0.577916820 0.377416280 H4 H 0.875769200 0.524942880 0.621715310 H5 H 0.499659670 0.706697270 0.718921100 H6 H 0.733557180 0.584104790 0.193472650 H7 H 1.078610090 0.472573280 0.707978690 H8 H 1.155977050 0.664086310 0.521877750 H9 H 1.038797210 0.722813600 0.606275090 H10 H 1.149849120 0.664606600 0.356753530 H11 H 1.313728020 0.611632340 0.601052000 H12 H 0.855428910 0.777118050 0.702135750 H13 H 1.089328380 0.654524870 0.176686640 H14 H 1.434380320 0.542993750 0.691191670 O1 O 0.592624580 0.779175680 0.766586920 O2 O 0.899843700 0.618154580 0.076445350 O3 O 1.353041000 0.471668340 0.752223080 N1 N 0.599254190 0.715258770 0.703496020 N2 N 0.818026830 0.600592350 0.211999000 N3 N 1.140792730 0.496262500 0.693234380 N4 N 0.790861880 0.753185390 0.694455930 N5 N 1.009634050 0.638519210 0.202958810 N6 N 1.332400300 0.534189340 0.684194390 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.7462 _cell_length_b 26.0382 _cell_length_c 16.3753 _cell_angle_alpha 90.0 _cell_angle_beta 60.2112 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414652890 0.422115110 0.536997670 C2 C 0.303242610 0.440163500 0.632308010 C3 C 0.274009950 0.490920010 0.662185700 C4 C 0.168153450 0.499410160 0.751799460 C5 C 0.006249180 0.533534930 0.891123470 C6 C 0.497080170 0.384884090 0.558500780 C7 C 0.630876270 0.389150830 0.526313230 C8 C 0.688082790 0.351137690 0.553840230 C9 C 0.827113890 0.299437860 0.578569930 C10 C 0.350410880 0.389861400 0.492835530 C11 C 0.360836950 0.398325940 0.405452120 C12 C 0.294635330 0.364514890 0.377774020 C13 C 0.205899120 0.320572160 0.300620680 C14 C 0.278339860 0.346900080 0.643248040 C15 C 0.229074650 0.399238870 0.690118790 C16 C 0.123142240 0.407673940 0.779780720 C17 C 0.093812970 0.458390400 0.809744650 C18 C 0.422911810 0.343959220 0.616312020 C19 C 0.480006810 0.305903970 0.643909620 C20 C 0.613742390 0.310117850 0.611785680 C21 C 0.276242300 0.348936520 0.550646790 C22 C 0.209968570 0.315079500 0.523047870 C23 C 0.220295030 0.323495210 0.435719040 H1 H 0.472260570 0.453904100 0.492096090 H2 H 0.331287520 0.522524740 0.617530630 H3 H 0.688152270 0.420757660 0.481664160 H4 H 0.418111610 0.429935140 0.360810000 H5 H 0.142807450 0.580429170 0.781655750 H6 H 0.894313450 0.366109940 0.495504140 H7 H 0.325570080 0.385466920 0.241058350 H8 H 0.220728560 0.315113260 0.688154770 H9 H 0.065858040 0.376066030 0.824421610 H10 H 0.422721130 0.274298090 0.688556390 H11 H 0.152682040 0.283475790 0.567701480 H12 H -0.072810340 0.461455180 0.949720700 H13 H 0.678696910 0.247135120 0.663567450 H14 H 0.109954480 0.266492160 0.409122530 O1 O -0.062633330 0.563705970 0.952063110 O2 O 0.924422620 0.282208490 0.576212670 O3 O 0.177403620 0.307636990 0.242021940 N1 N 0.113185170 0.544163040 0.802618160 N2 N 0.816129640 0.343695780 0.534967210 N3 N 0.284171920 0.361792440 0.296950830 N4 N -0.002940620 0.480086870 0.893133160 N5 N 0.700003750 0.279619740 0.625482740 N6 N 0.168045690 0.297716330 0.387466320 #END data_T2_00408 loop_ _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 23.3884 _cell_length_b 15.1879 _cell_length_c 17.8418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600728150 0.040930130 0.682021440 C2 C 0.599079340 0.074379070 0.762861590 C3 C 0.597299300 0.022270720 0.826985320 C4 C 0.596002580 0.065496480 0.895708830 C5 C 0.593385900 0.103651490 1.020542340 C6 C 0.549594220 0.082976870 0.642315150 C7 C 0.506188270 0.038099130 0.605060230 C8 C 0.463261500 0.088559010 0.572376670 C9 C 0.383822740 0.140062920 0.510054530 C10 C 0.654113730 0.081430570 0.646460630 C11 C 0.698602710 0.035251170 0.612719610 C12 C 0.743593750 0.084407790 0.583557180 C13 C 0.826416590 0.133506420 0.527737770 C14 C 0.601598190 0.210553460 0.690174750 C15 C 0.599552770 0.166671310 0.767297670 C16 C 0.598262300 0.210005430 0.836009120 C17 C 0.596477150 0.158003280 0.900155270 C18 C 0.550067560 0.175269700 0.646751310 C19 C 0.507151290 0.225835790 0.614084280 C20 C 0.463735890 0.181066010 0.576823130 C21 C 0.654587170 0.173723470 0.650896840 C22 C 0.699565590 0.222986790 0.621743540 C23 C 0.744068340 0.176914380 0.588003570 H1 H 0.600359850 -0.030757390 0.678578180 H2 H 0.596939090 -0.049007160 0.823555100 H3 H 0.505825460 -0.033179040 0.601634870 H4 H 0.698236700 -0.036027380 0.609299730 H5 H 0.593356000 -0.028635660 0.985833510 H6 H 0.401503780 0.004699400 0.518474130 H7 H 0.806699110 -0.001304160 0.534682410 H8 H 0.601965340 0.282240660 0.693622960 H9 H 0.598633420 0.281283690 0.839431490 H10 H 0.507519840 0.297113780 0.617511380 H11 H 0.699930780 0.294264530 0.625175790 H12 H 0.594732320 0.239671880 0.998730150 H13 H 0.402880430 0.273007190 0.531369050 H14 H 0.808074820 0.267003690 0.547577590 O1 O 0.591810000 0.099179380 1.088251770 O2 O 0.339828710 0.142963360 0.474398540 O3 O 0.872027790 0.135077180 0.495696490 N1 N 0.594139040 0.034573550 0.969021260 N2 N 0.414678680 0.065754250 0.531869100 N3 N 0.793681810 0.060140000 0.547009200 N4 N 0.594880360 0.179076610 0.975966900 N5 N 0.415419750 0.210257360 0.538815140 N6 N 0.794423070 0.204643220 0.553955220 #END data_T2_00409 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 16.0488 _cell_length_b 11.7434 _cell_length_c 24.5564 _cell_angle_alpha 90.0 _cell_angle_beta 49.049 _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 0.183621900 0.288095910 0.199876390 C2 C 0.256016440 0.225755380 0.127458700 C3 C 0.220349710 0.177937040 0.093958090 C4 C 0.299407100 0.124661880 0.027882540 C5 C 0.395225440 0.028693810 -0.079841780 C6 C 0.199337360 0.225915570 0.247329900 C7 C 0.116000670 0.178215660 0.314645380 C8 C 0.147379060 0.125072110 0.349409460 C9 C 0.155202260 0.029364220 0.427788630 C10 C 0.235095760 0.406020190 0.185215710 C11 C 0.181839790 0.509757950 0.200275350 C12 C 0.243307840 0.608086950 0.182765410 C13 C 0.306666460 0.791934700 0.164664140 C14 C 0.387735650 0.278426800 0.141935790 C15 C 0.367074910 0.220494580 0.095933240 C16 C 0.446257490 0.167235700 0.029830960 C17 C 0.410723780 0.119388890 -0.003716260 C18 C 0.310396520 0.220654550 0.215804250 C19 C 0.341910860 0.167514090 0.250517460 C20 C 0.258695920 0.119798780 0.317810680 C21 C 0.346155060 0.400759300 0.153689950 C22 C 0.407748670 0.499056290 0.136147910 C23 C 0.354624280 0.602814040 0.151166700 H1 H 0.097358630 0.292179420 0.224362030 H2 H 0.134578680 0.182012530 0.118305620 H3 H 0.030230410 0.182283100 0.338990660 H4 H 0.096070240 0.513815840 0.224618260 H5 H 0.224537170 0.057853720 -0.012829470 H6 H 0.004794180 0.058478100 0.451910530 H7 H 0.143466550 0.756598600 0.211004940 H8 H 0.474000190 0.274337670 0.117447020 H9 H 0.532029480 0.163184990 0.005483270 H10 H 0.427683600 0.163455480 0.226167600 H11 H 0.493522100 0.494988070 0.111796000 H12 H 0.547401070 0.042559570 -0.104478970 H13 H 0.327657780 0.043185750 0.360262130 H14 H 0.466330010 0.741304440 0.119356830 O1 O 0.417403270 -0.022846700 -0.130605860 O2 O 0.128784290 -0.022014290 0.479802940 O3 O 0.310924750 0.894917220 0.163381230 N1 N 0.292546700 0.069396240 -0.019141590 N2 N 0.087003960 0.069965730 0.415565130 N3 N 0.216705430 0.722973850 0.190247540 N4 N 0.466432280 0.061159460 -0.068501430 N5 N 0.260889670 0.061728240 0.366205110 N6 N 0.390591350 0.714736670 0.140887390 #END data_T2_00410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.8776 _cell_length_b 12.692 _cell_length_c 12.7337 _cell_angle_alpha 142.2417 _cell_angle_beta 74.5701 _cell_angle_gamma 115.0201 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774177670 0.167952700 0.448453080 C2 C 0.710600730 0.017262260 0.425188040 C3 C 0.627641830 0.022001750 0.517478950 C4 C 0.579692550 -0.129496810 0.476838700 C5 C 0.475921630 -0.340879570 0.459897720 C6 C 0.892029300 0.221593030 0.487377440 C7 C 0.961661520 0.398186090 0.631988860 C8 C 1.066337800 0.418576590 0.643665840 C9 C 1.244238000 0.524420250 0.723263530 C10 C 0.762506010 0.074911900 0.271015210 C11 C 0.723188660 0.128122120 0.233687020 C12 C 0.718880230 0.025091770 0.063380410 C13 C 0.695633600 -0.096855960 -0.192890940 C14 C 0.836486930 -0.110009660 0.211906280 C15 C 0.744503360 -0.133977240 0.296482550 C16 C 0.696604120 -0.285639730 0.255674950 C17 C 0.613673920 -0.281087990 0.347833940 C18 C 0.925932200 0.070352640 0.358671320 C19 C 1.030624370 0.090541190 0.370182160 C20 C 1.100319440 0.266985310 0.514661190 C21 C 0.796408800 -0.076328760 0.142308820 C22 C 0.792151340 -0.179520810 -0.028117980 C23 C 0.752861530 -0.126499080 -0.065624140 H1 H 0.747842250 0.285424930 0.548426200 H2 H 0.601456280 0.138802700 0.616866580 H3 H 0.935474170 0.514985050 0.731383530 H4 H 0.696999550 0.244919280 0.333090320 H5 H 0.454475580 -0.089790430 0.636017420 H6 H 1.157873650 0.702396670 0.877120360 H7 H 0.655606120 0.133595190 0.038385850 H8 H 0.862818730 -0.227485930 0.111937260 H9 H 0.722784520 -0.402446600 0.156261920 H10 H 1.056803060 -0.026267570 0.270776080 H11 H 0.818328880 -0.296330960 -0.127515390 H12 H 0.553035420 -0.529466890 0.261851150 H13 H 1.256434900 0.262721520 0.502952620 H14 H 0.754168240 -0.306079100 -0.335779930 O1 O 0.409232930 -0.415755610 0.486162260 O2 O 1.333102840 0.624732880 0.802824090 O3 O 0.673395800 -0.122363080 -0.298798450 N1 N 0.496698170 -0.169354610 0.542006040 N2 N 1.154642900 0.571641470 0.767542650 N3 N 0.684863070 0.039631310 -0.016982070 N4 N 0.549779800 -0.406152200 0.340490170 N5 N 1.207724490 0.334843690 0.566027360 N6 N 0.737944500 -0.197166930 -0.218497930 #END data_T2_00411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5678 _cell_length_b 12.6161 _cell_length_c 21.6279 _cell_angle_alpha 90.0 _cell_angle_beta 59.4191 _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 0.584983290 0.766685630 0.665588290 C2 C 0.716828310 0.747807580 0.675299510 C3 C 0.717178490 0.757227390 0.739327960 C4 C 0.848854350 0.736562080 0.736993920 C5 C 1.034553560 0.711578580 0.761659340 C6 C 0.633228220 0.851183480 0.607107360 C7 C 0.563277590 0.947558260 0.613784710 C8 C 0.624629750 1.013858410 0.554084100 C9 C 0.680530670 1.149360460 0.472878400 C10 C 0.564646370 0.664437430 0.633605930 C11 C 0.437050180 0.603765790 0.662579720 C12 C 0.440746870 0.512978100 0.625184930 C13 C 0.390242980 0.358557340 0.585148660 C14 C 0.818604920 0.713143150 0.547502000 C15 C 0.843941910 0.718675020 0.611048570 C16 C 0.975744700 0.697967860 0.608633090 C17 C 0.976263480 0.707361710 0.672593640 C18 C 0.760342760 0.822050880 0.542856020 C19 C 0.821846660 0.888298080 0.483088540 C20 C 0.752039290 0.984658300 0.489683640 C21 C 0.691760950 0.635304630 0.569354580 C22 C 0.695617830 0.544506170 0.531884210 C23 C 0.568155670 0.483777750 0.560784780 H1 H 0.486251480 0.789314890 0.715495770 H2 H 0.618999690 0.779717580 0.788948820 H3 H 0.465105330 0.970052460 0.663407230 H4 H 0.338885440 0.626265020 0.712204100 H5 H 0.821665260 0.756317440 0.841946020 H6 H 0.497547580 1.157102670 0.577564120 H7 H 0.231807890 0.433118770 0.680356600 H8 H 0.917342410 0.690515360 0.497596560 H9 H 1.073908230 0.675459190 0.559011120 H10 H 0.920016600 0.865793390 0.433468190 H11 H 0.793795240 0.522006810 0.482265430 H12 H 1.191204070 0.671624610 0.655158910 H13 H 0.867084660 1.072409430 0.390776190 H14 H 0.601345950 0.348427130 0.493568530 O1 O 1.101923020 0.705844280 0.793062370 O2 O 0.676205910 1.232243110 0.445811490 O3 O 0.327182040 0.281333790 0.580827650 N1 N 0.887231280 0.738444600 0.789675420 N2 N 0.584068490 1.113340280 0.542379510 N3 N 0.335486240 0.436157960 0.638517880 N4 N 1.086254510 0.692831250 0.689077000 N5 N 0.783092380 1.067727300 0.441781160 N6 N 0.534510170 0.390544630 0.537919470 #END data_T2_00412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8204 _cell_length_b 16.6497 _cell_length_c 17.2858 _cell_angle_alpha 90.0 _cell_angle_beta 139.0675 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902373740 0.442780390 0.646299160 C2 C 1.067039130 0.452774150 0.702013570 C3 C 1.122766950 0.412758040 0.667941840 C4 C 1.276819350 0.430287700 0.730003710 C5 C 1.518232380 0.437502610 0.802591570 C6 C 0.931252280 0.418897380 0.746772470 C7 C 0.872793930 0.350381390 0.750354970 C8 C 0.912621750 0.339411940 0.850073080 C9 C 0.943210920 0.294038140 0.992143390 C10 C 0.828411000 0.526705340 0.607054860 C11 C 0.683512710 0.548845980 0.493148360 C12 C 0.636887140 0.628555310 0.475347200 C13 C 0.507924150 0.750538410 0.400524360 C14 C 1.077257480 0.545182540 0.817323940 C15 C 1.162193280 0.508491320 0.795068240 C16 C 1.316323520 0.526094150 0.857227520 C17 C 1.372194750 0.486134430 0.823274690 C18 C 1.026407200 0.474614810 0.839827880 C19 C 1.066352760 0.463718660 0.939642670 C20 C 1.007997550 0.395258600 0.943344490 C21 C 0.923565950 0.582422900 0.700110220 C22 C 0.877070480 0.662182490 0.682435160 C23 C 0.732262240 0.684401960 0.568617930 H1 H 0.828467820 0.399501520 0.574020790 H2 H 1.049266400 0.369733430 0.596066850 H3 H 0.799303630 0.307353390 0.678484350 H4 H 0.610034240 0.505813820 0.421282980 H5 H 1.335266070 0.361287080 0.661347130 H6 H 0.808818740 0.229949400 0.834876500 H7 H 0.410343210 0.647873390 0.293252080 H8 H 1.151172330 0.588459490 0.889604770 H9 H 1.389800470 0.569131230 0.929086410 H10 H 1.139839760 0.506752390 1.011505860 H11 H 0.950569070 0.705212030 0.754303860 H12 H 1.611894070 0.523265310 0.931871290 H13 H 1.085443860 0.391928290 1.105400050 H14 H 0.686969770 0.809851330 0.563776990 O1 O 1.625213810 0.426066930 0.816923200 O2 O 0.933744260 0.253568810 1.044836050 O3 O 0.410385570 0.802484690 0.333447200 N1 N 1.367818160 0.402004870 0.719565870 N2 N 0.875405930 0.279147540 0.881890620 N3 N 0.502656250 0.670059430 0.375273460 N4 N 1.516802100 0.489242000 0.865262590 N5 N 1.024390800 0.366384370 1.027587830 N6 N 0.651641040 0.757296530 0.520970560 #END data_T2_00413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.8946 _cell_length_b 15.3129 _cell_length_c 23.5464 _cell_angle_alpha 90.0 _cell_angle_beta 132.3234 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418764210 0.789642970 0.910806960 C2 C 0.348483040 0.803504290 0.913680570 C3 C 0.361851940 0.830856650 0.977348880 C4 C 0.289103410 0.839587300 0.968239660 C5 C 0.192436050 0.863814430 0.983208940 C6 C 0.409043360 0.695313990 0.884588050 C7 C 0.473344430 0.631665750 0.923793560 C8 C 0.451539960 0.549380790 0.890210490 C9 C 0.448895070 0.405645330 0.860009060 C10 C 0.393994330 0.847467310 0.845587300 C11 C 0.445627020 0.911779670 0.852006140 C12 C 0.411148830 0.957490720 0.785631070 C13 C 0.385111030 1.049986640 0.694909930 C14 C 0.265553930 0.756515810 0.781302620 C15 C 0.265121210 0.785479780 0.843217050 C16 C 0.192282830 0.794192450 0.834016800 C17 C 0.205547770 0.821520950 0.897612330 C18 C 0.325681010 0.677289260 0.814124140 C19 C 0.303773430 0.595001200 0.780460020 C20 C 0.367984170 0.531314140 0.819583080 C21 C 0.310631890 0.829442710 0.775123320 C22 C 0.276057060 0.875115130 0.708673430 C23 C 0.327593390 0.939424450 0.715003870 H1 H 0.483513900 0.803643280 0.965540210 H2 H 0.426234190 0.844783690 1.031764660 H3 H 0.537724810 0.645590520 0.978212290 H4 H 0.510005420 0.925701500 0.906428370 H5 H 0.326260270 0.882348860 1.074043020 H6 H 0.561051710 0.462896810 0.961249360 H7 H 0.502648490 1.052798020 0.810108430 H8 H 0.200802170 0.742515320 0.726571810 H9 H 0.127902740 0.780278780 0.779593610 H10 H 0.239391550 0.581085270 0.726039740 H11 H 0.211673200 0.861195890 0.654256470 H12 H 0.083914710 0.829948940 0.869194990 H13 H 0.318706780 0.410496810 0.756400400 H14 H 0.260303490 1.000396760 0.605259900 O1 O 0.162124150 0.882182080 1.010976730 O2 O 0.470510000 0.331262860 0.862825040 O3 O 0.393796950 1.106064660 0.664314700 N1 N 0.279205610 0.864898770 1.018664810 N2 N 0.498822510 0.472545530 0.913164550 N3 N 0.444203870 1.024308800 0.771785400 N4 N 0.148685000 0.836677710 0.908339220 N5 N 0.368301720 0.444324190 0.802839170 N6 N 0.313682930 0.996087690 0.661459840 #END data_T2_00414 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 23.519 _cell_length_b 9.7268 _cell_length_c 24.3544 _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 0.429886110 0.694306630 0.821960540 C2 C 0.481476850 0.780681870 0.838476210 C3 C 0.529891750 0.802516640 0.806795210 C4 C 0.572333460 0.884755890 0.829251560 C5 C 0.653281120 1.010145310 0.847065380 C6 C 0.422563790 0.586174660 0.867015780 C7 C 0.421437470 0.444412420 0.859339830 C8 C 0.414320500 0.363024110 0.905805950 C9 C 0.403799100 0.186442050 0.967926840 C10 C 0.378327520 0.789567280 0.826255650 C11 C 0.340019640 0.818869890 0.784300900 C12 C 0.295715830 0.908595730 0.796478310 C13 C 0.216564880 1.047826500 0.795315640 C14 C 0.419233190 0.801774020 0.918281900 C15 C 0.475680460 0.839154940 0.890884750 C16 C 0.518101270 0.921458810 0.913401170 C17 C 0.566523610 0.943364990 0.881781930 C18 C 0.416767440 0.644647980 0.919424700 C19 C 0.409646970 0.563355960 0.965946900 C20 C 0.408510740 0.421633000 0.958336500 C21 C 0.372531150 0.848040840 0.878664570 C22 C 0.328229230 0.937812480 0.890907420 C23 C 0.289905960 0.967204740 0.849008570 H1 H 0.434390320 0.648888980 0.781252590 H2 H 0.534363070 0.757364300 0.766317860 H3 H 0.425913230 0.399259130 0.818863110 H4 H 0.344500560 0.773714990 0.743824950 H5 H 0.642379060 0.903004380 0.772833380 H6 H 0.413971760 0.148903010 0.883481520 H7 H 0.242571500 0.937517780 0.725454310 H8 H 0.414732840 0.847193530 0.958989910 H9 H 0.513619730 0.966625540 0.953874900 H10 H 0.405169780 0.608521710 1.006421260 H11 H 0.323757020 0.982976090 0.931382710 H12 H 0.625528290 1.072994690 0.925192970 H13 H 0.397119660 0.318892600 1.035841190 H14 H 0.225719990 1.107505850 0.877814370 O1 O 0.699587190 1.063206870 0.842398240 O2 O 0.399582420 0.072745870 0.987726380 O3 O 0.174465080 1.108550380 0.780166550 N1 N 0.624956440 0.926726070 0.809346900 N2 N 0.411315700 0.221349380 0.912846690 N3 N 0.250981130 0.958970380 0.765036050 N4 N 0.615880960 1.018278220 0.891403560 N5 N 0.402240580 0.312901400 0.994903470 N6 N 0.241905920 1.050522810 0.847092810 #END data_T2_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 15.6259 _cell_length_b 19.6302 _cell_length_c 14.3634 _cell_angle_alpha 90.0 _cell_angle_beta 48.9932 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493703040 0.811948270 0.212081760 C2 C 0.493597110 0.747080010 0.271169380 C3 C 0.489625750 0.680657780 0.240273440 C4 C 0.490298850 0.628327400 0.305106680 C5 C 0.489488860 0.525588940 0.382987870 C6 C 0.392977860 0.854443870 0.317616170 C7 C 0.304368010 0.878313720 0.325795230 C8 C 0.220393900 0.916301130 0.429704820 C9 C 0.063379430 0.980251680 0.579688110 C10 C 0.600213900 0.851487970 0.163908130 C11 C 0.685878340 0.872847350 0.042834190 C12 C 0.776223970 0.908317800 0.017457720 C13 C 0.940935090 0.967619480 -0.071168860 C14 C 0.501986030 0.837048540 0.382384330 C15 C 0.498103970 0.760737220 0.363831100 C16 C 0.498793260 0.708438160 0.428759780 C17 C 0.494816250 0.642016320 0.397983780 C18 C 0.397484580 0.868101120 0.410278610 C19 C 0.313535630 0.906094260 0.514283570 C20 C 0.224910950 0.929990070 0.522582380 C21 C 0.604720810 0.865145190 0.256570510 C22 C 0.695045660 0.900627800 0.231321650 C23 C 0.780741400 0.922006740 0.110334560 H1 H 0.490201270 0.801337950 0.140108820 H2 H 0.486155730 0.670113980 0.168701060 H3 H 0.300892950 0.867765570 0.254227740 H4 H 0.682397050 0.862294260 -0.028727390 H5 H 0.483646020 0.530995120 0.241049120 H6 H 0.093548330 0.947245820 0.421122160 H7 H 0.896952220 0.935663850 -0.174733880 H8 H 0.505485570 0.847654420 0.454360110 H9 H 0.502284740 0.718989040 0.500314270 H10 H 0.317022130 0.916640890 0.585842910 H11 H 0.698525590 0.911169800 0.302887170 H12 H 0.496748110 0.570698450 0.510430860 H13 H 0.106651030 0.986950700 0.690503180 H14 H 0.910053090 0.975368510 0.094648640 O1 O 0.487794530 0.465073660 0.400351380 O2 O -0.024565380 1.011798270 0.636858050 O3 O 1.030656300 0.996577660 -0.145760270 N1 N 0.487173820 0.557840510 0.298117570 N2 N 0.122273220 0.947187280 0.466564180 N3 N 0.873743940 0.936372260 -0.090779870 N4 N 0.494230410 0.579223730 0.443199000 N5 N 0.129329320 0.968570190 0.611646130 N6 N 0.880800390 0.957755190 0.054301960 #END data_T2_00416 loop_ _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 29.573 _cell_length_b 23.4008 _cell_length_c 7.1596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385724660 0.931469030 0.680210020 C2 C 0.337977710 0.931981160 0.598054130 C3 C 0.297826820 0.932429740 0.699453100 C4 C 0.257665170 0.932873300 0.598283790 C5 C 0.183543740 0.933681870 0.500005640 C6 C 0.409253780 0.878960250 0.598052900 C7 C 0.429045220 0.834809330 0.699451250 C8 C 0.448843000 0.790648420 0.598277970 C9 C 0.485382190 0.709145340 0.499997160 C10 C 0.409944060 0.983473610 0.598054490 C11 C 0.430299260 1.027213280 0.699453050 C12 C 0.450657060 1.070966030 0.598281800 C13 C 0.488227380 1.151717020 0.500004010 C14 C 0.385724380 0.931469280 0.319794200 C15 C 0.337977650 0.931981340 0.401951520 C16 C 0.297826570 0.932430080 0.300554260 C17 C 0.257665090 0.932873510 0.401725260 C18 C 0.409253690 0.878960330 0.401949020 C19 C 0.429044890 0.834809680 0.300548200 C20 C 0.448842910 0.790648440 0.401719030 C21 C 0.409943950 0.983473790 0.401950460 C22 C 0.430298950 1.027213500 0.300552250 C23 C 0.450657000 1.070966260 0.401723690 H1 H 0.385723210 0.931468400 0.832531370 H2 H 0.297829560 0.932434910 0.850904830 H3 H 0.429044960 0.834812050 0.850902970 H4 H 0.430295570 1.027212970 0.850904920 H5 H 0.200628210 0.933495720 0.785055390 H6 H 0.476966090 0.727935150 0.785047780 H7 H 0.479559260 1.133110740 0.785053650 H8 H 0.385722800 0.931468900 0.167472850 H9 H 0.297828900 0.932435590 0.149102520 H10 H 0.429044270 0.834812760 0.149096470 H11 H 0.430295130 1.027213390 0.149100360 H12 H 0.200627870 0.933496230 0.214955290 H13 H 0.476966820 0.727935920 0.214947410 H14 H 0.479559780 1.133110590 0.214953140 O1 O 0.142611480 0.934128490 0.500006100 O2 O 0.505567730 0.664141940 0.499995830 O3 O 0.508968020 1.196315380 0.500004040 N1 N 0.212590490 0.933370270 0.653525150 N2 N 0.471067360 0.741087580 0.653517800 N3 N 0.473505240 1.120071660 0.653523540 N4 N 0.212590390 0.933370620 0.346484960 N5 N 0.471067020 0.741087680 0.346477460 N6 N 0.473504920 1.120071940 0.346482920 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.2181 _cell_length_b 14.6526 _cell_length_c 11.6661 _cell_angle_alpha 90.0 _cell_angle_beta 98.1536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123665660 0.859689800 0.206632200 C2 C 0.109017660 0.844720410 0.076669550 C3 C 0.088220380 0.909427190 -0.002213390 C4 C 0.077506550 0.882305780 -0.117253780 C5 C 0.053319920 0.872338040 -0.313790980 C6 C 0.097374870 0.786860940 0.267351190 C7 C 0.066778890 0.802904290 0.348832720 C8 C 0.046269600 0.727107710 0.394199210 C9 C 0.004011920 0.627312280 0.493704850 C10 C 0.176889650 0.835758830 0.231912890 C11 C 0.213155060 0.892930130 0.283551960 C12 C 0.259523030 0.858274880 0.299059180 C13 C 0.340693570 0.834411030 0.343450260 C14 C 0.141620920 0.696301800 0.142342030 C15 C 0.118787200 0.755820810 0.041689410 C16 C 0.108092890 0.728593620 -0.073367970 C17 C 0.087298820 0.793199540 -0.152315310 C18 C 0.107144380 0.697960740 0.232370780 C19 C 0.086651580 0.622068860 0.277677160 C20 C 0.056061750 0.638001180 0.359137630 C21 C 0.186659250 0.746858630 0.196932370 C22 C 0.233027530 0.712095650 0.212396940 C23 C 0.269315320 0.769168830 0.263997770 H1 H 0.116076250 0.928742400 0.233799380 H2 H 0.080680380 0.978086360 0.024806700 H3 H 0.059235830 0.871563700 0.375846430 H4 H 0.205608320 0.961589760 0.310558530 H5 H 0.045822840 0.993588900 -0.221685320 H6 H 0.000685250 0.769266920 0.517587750 H7 H 0.308913610 0.958871560 0.380001180 H8 H 0.149208340 0.627250120 0.115167920 H9 H 0.115643020 0.659937130 -0.100379620 H10 H 0.094198690 0.553412600 0.250659280 H11 H 0.240570950 0.643439290 0.185372440 H12 H 0.074224310 0.735144340 -0.323378320 H13 H 0.029087360 0.510821880 0.415897140 H14 H 0.337314960 0.700426110 0.278310410 O1 O 0.037259590 0.891437220 -0.412644290 O2 O -0.022020960 0.596804570 0.558352000 O3 O 0.382815910 0.845841570 0.377626840 N1 N 0.057072800 0.928382740 -0.216259400 N2 N 0.014846260 0.718555650 0.475233890 N3 N 0.303154940 0.895898220 0.346571090 N4 N 0.072369160 0.789191630 -0.271028290 N5 N 0.030142340 0.579364470 0.420464500 N6 N 0.318451180 0.756706990 0.291801610 #END data_T2_00418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.1234 _cell_length_b 18.6138 _cell_length_c 16.2995 _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 0.075622640 0.203539920 0.380943530 C2 C 0.085107950 0.285340120 0.379021930 C3 C 0.018637350 0.334172830 0.359596980 C4 C 0.040611230 0.406731950 0.361352520 C5 C 0.042554980 0.530293140 0.355327460 C6 C 0.146000920 0.174121140 0.322506670 C7 C 0.130744340 0.129419330 0.255539860 C8 C 0.203945120 0.108418130 0.209751010 C9 C 0.300426620 0.059305330 0.115991760 C10 C 0.103373360 0.180005540 0.467095550 C11 C 0.052260390 0.140277660 0.521717050 C12 C 0.089592480 0.124257310 0.597547330 C13 C 0.119873440 0.084341030 0.728248700 C14 C 0.232992430 0.245726710 0.418645630 C15 C 0.170733050 0.308293880 0.399535750 C16 C 0.192810140 0.380864020 0.401324780 C17 C 0.126435380 0.429739100 0.381914070 C18 C 0.231626590 0.197075080 0.343020480 C19 C 0.304918900 0.176111140 0.297268080 C20 C 0.289769510 0.131425330 0.230312360 C21 C 0.188999040 0.202959530 0.487609510 C22 C 0.226434070 0.186969140 0.563444870 C23 C 0.175416440 0.147264370 0.618108880 H1 H 0.009113320 0.185712960 0.365008530 H2 H -0.047492350 0.316441740 0.343761940 H3 H 0.064613990 0.111692620 0.239700720 H4 H -0.013870640 0.122555890 0.505872910 H5 H -0.072464910 0.471099790 0.329268070 H6 H 0.163618070 0.039903370 0.110160960 H7 H -0.001685060 0.062841230 0.670681180 H8 H 0.299500510 0.263558170 0.434578530 H9 H 0.258938240 0.398588170 0.417175760 H10 H 0.371046370 0.193839560 0.313115030 H11 H 0.292561150 0.204702220 0.579286650 H12 H 0.176460160 0.537830080 0.388904810 H13 H 0.412543720 0.106632120 0.169798360 H14 H 0.247240940 0.129570220 0.730317270 O1 O 0.019930920 0.592175070 0.346323070 O2 O 0.330011470 0.025820260 0.058546610 O3 O 0.112892560 0.055956230 0.794754350 N1 N -0.008424600 0.468410870 0.345665460 N2 N 0.212402800 0.065084190 0.140708600 N3 N 0.057791920 0.086520580 0.664998340 N4 N 0.125639590 0.504349860 0.377784290 N5 N 0.346467040 0.101023530 0.172827060 N6 N 0.191856210 0.122459950 0.697117070 #END data_T2_00419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.4899 _cell_length_b 9.5374 _cell_length_c 20.4615 _cell_angle_alpha 90.0 _cell_angle_beta 50.5785 _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 0.387843000 0.739243350 0.434041490 C2 C 0.333250000 0.749595620 0.521972650 C3 C 0.294415320 0.849903850 0.548038400 C4 C 0.247158900 0.841359310 0.630998160 C5 C 0.163619840 0.873135980 0.759279600 C6 C 0.428976460 0.743876370 0.447689770 C7 C 0.470650150 0.839388790 0.411288480 C8 C 0.503922060 0.826034050 0.431760980 C9 C 0.569001890 0.848921130 0.444710860 C10 C 0.391066150 0.591777540 0.401659950 C11 C 0.400841200 0.559401110 0.326572980 C12 C 0.402202080 0.418129410 0.308354420 C13 C 0.408383980 0.204934490 0.249899340 C14 C 0.372875560 0.545533920 0.535239420 C15 C 0.325106280 0.644197960 0.577034420 C16 C 0.277849780 0.635511170 0.660041530 C17 C 0.238996210 0.735716610 0.686187950 C18 C 0.420832690 0.638478210 0.502751980 C19 C 0.454084330 0.624993940 0.523292920 C20 C 0.495759410 0.720391390 0.486951000 C21 C 0.382922320 0.486379190 0.456722170 C22 C 0.384275580 0.345007610 0.438576800 C23 C 0.394039430 0.312486860 0.363544050 H1 H 0.394167170 0.821112690 0.391274900 H2 H 0.300705700 0.931292580 0.505507770 H3 H 0.476938220 0.920784530 0.368763000 H4 H 0.407126770 0.640805270 0.284053430 H5 H 0.193771530 1.006839630 0.656035530 H6 H 0.564902960 0.984661680 0.368040140 H7 H 0.417844390 0.395103370 0.189705620 H8 H 0.366548540 0.463669560 0.578010580 H9 H 0.271560860 0.554101130 0.702560650 H10 H 0.447793170 0.543590810 0.565817090 H11 H 0.377982170 0.263612760 0.481106760 H12 H 0.170096330 0.700432860 0.816108680 H13 H 0.541228760 0.678253140 0.528111800 H14 H 0.394170340 0.088696320 0.349777970 O1 O 0.119740590 0.919853490 0.814882000 O2 O 0.607200840 0.890713300 0.436611160 O3 O 0.414042350 0.116371220 0.202387220 N1 N 0.201131110 0.922487030 0.676714840 N2 N 0.548277680 0.901754670 0.407337680 N3 N 0.410738530 0.350292650 0.240514200 N4 N 0.188380360 0.757464590 0.762925680 N5 N 0.535526760 0.736732770 0.493548980 N6 N 0.397987550 0.185270340 0.326725490 #END data_T2_00420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.8003 _cell_length_b 12.8374 _cell_length_c 32.3048 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027516560 0.691061160 0.908270930 C2 C -0.032205250 0.740482170 0.871115070 C3 C -0.082644640 0.838460060 0.870282840 C4 C -0.132810070 0.869430470 0.833306180 C5 C -0.225540720 0.955841330 0.780843360 C6 C -0.032170310 0.587102900 0.916031470 C7 C -0.082596580 0.556083640 0.952975520 C8 C -0.132735660 0.458024770 0.953783650 C9 C -0.225400620 0.306309340 0.971054770 C10 C 0.147301290 0.664056200 0.893692550 C11 C 0.247780480 0.697777260 0.911842600 C12 C 0.348581590 0.664482460 0.893850330 C13 C 0.534489740 0.632299730 0.876422000 C14 C 0.028043720 0.571816060 0.843968520 C15 C -0.031918250 0.675600680 0.836128100 C16 C -0.082061040 0.706482650 0.799114610 C17 C -0.132522370 0.804398190 0.798237850 C18 C -0.031883490 0.522220980 0.881044260 C19 C -0.082013080 0.424105000 0.881806490 C20 C -0.132448290 0.392992250 0.918715270 C21 C 0.147588240 0.599174330 0.858705280 C22 C 0.248363830 0.565799210 0.840674020 C23 C 0.348869350 0.599450300 0.858782070 H1 H 0.027290890 0.741459420 0.935446250 H2 H -0.082853820 0.888568250 0.897303710 H3 H -0.082813760 0.606194810 0.979995500 H4 H 0.247553780 0.747891660 0.938861660 H5 H -0.204550310 1.022740140 0.839750260 H6 H -0.204411480 0.428087950 1.013890510 H7 H 0.491255460 0.726551470 0.927248440 H8 H 0.028263810 0.521421880 0.816792010 H9 H -0.081827170 0.656374340 0.772093810 H10 H -0.081787090 0.373999570 0.854784840 H11 H 0.248580240 0.515696450 0.813651530 H12 H -0.203716180 0.834120030 0.738037720 H13 H -0.203575540 0.239466290 0.912178350 H14 H 0.492089590 0.537929370 0.825536360 O1 O -0.276828820 1.021516780 0.761554540 O2 O -0.276634190 0.240475620 0.990277620 O3 O 0.637074710 0.632498480 0.876475950 N1 N -0.189360570 0.960033010 0.821919780 N2 N -0.189245180 0.403809620 0.984806320 N3 N 0.461467910 0.682960100 0.903770830 N4 N -0.188911090 0.858447350 0.767140240 N5 N -0.188796420 0.302224110 0.930026690 N6 N 0.461916980 0.581374620 0.848991110 #END data_T2_00421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.3764 _cell_length_b 21.0531 _cell_length_c 12.3639 _cell_angle_alpha 90.0 _cell_angle_beta 70.7603 _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 0.213514690 1.084849540 0.186393090 C2 C 0.168931540 1.104924970 0.300511570 C3 C 0.109455130 1.111824430 0.322541840 C4 C 0.076087390 1.130570880 0.432445710 C5 C 0.003102520 1.160011300 0.596918420 C6 C 0.259108710 1.137679000 0.153342160 C7 C 0.275471600 1.172134310 0.051599040 C8 C 0.317964100 1.218436440 0.037700120 C9 C 0.384984100 1.298722490 -0.026312860 C10 C 0.244285610 1.026339330 0.212226960 C11 C 0.248163820 0.967169060 0.160030970 C12 C 0.278163660 0.919822240 0.195697710 C13 C 0.322124400 0.827269950 0.223167840 C14 C 0.259988530 1.105912090 0.342714900 C15 C 0.194218100 1.116385060 0.385566300 C16 C 0.160891200 1.135135820 0.495554690 C17 C 0.101432710 1.142057580 0.517698230 C18 C 0.284395410 1.149139270 0.238397440 C19 C 0.326908110 1.195445970 0.224613870 C20 C 0.343309480 1.229923370 0.122952740 C21 C 0.269572290 1.037799510 0.297282370 C22 C 0.299600100 0.990480720 0.333044690 C23 C 0.303508950 0.931308870 0.280950020 H1 H 0.193871890 1.075949030 0.120329570 H2 H 0.089928420 1.102967180 0.256851970 H3 H 0.255941800 1.163280660 -0.014087310 H4 H 0.228630500 0.958319760 0.094348400 H5 H -0.013910110 1.137890730 0.445200590 H6 H 0.335707590 1.264876450 -0.125374060 H7 H 0.278146000 0.833264220 0.103045400 H8 H 0.279628000 1.114814690 0.408782790 H9 H 0.180422160 1.143980050 0.561242390 H10 H 0.346436050 1.204293740 0.290304980 H11 H 0.319124830 0.999332970 0.398739290 H12 H 0.059601560 1.171207000 0.692467870 H13 H 0.409220470 1.298192110 0.121891770 H14 H 0.351658810 0.866580920 0.350311080 O1 O -0.044200390 1.173097440 0.664206190 O2 O 0.415004250 1.339879330 -0.085211340 O3 O 0.339394010 0.772984830 0.214812750 N1 N 0.016873500 1.141747610 0.482586750 N2 N 0.343895040 1.260534640 -0.051113690 N3 N 0.290068600 0.856818750 0.162519830 N4 N 0.056464930 1.159690720 0.615758010 N5 N 0.383486260 1.278478110 0.082057880 N6 N 0.329659840 0.874762030 0.295691600 #END data_T2_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,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 23.2479 _cell_length_b 17.9723 _cell_length_c 12.4893 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590573160 0.663837130 0.575344200 C2 C 0.531379830 0.700113950 0.563700030 C3 C 0.486259620 0.694870640 0.636550350 C4 C 0.435599610 0.732125270 0.611226930 C5 C 0.344511580 0.782316520 0.607343290 C6 C 0.599136990 0.616113170 0.475189830 C7 C 0.610996620 0.540215950 0.473595840 C8 C 0.617335190 0.506805460 0.373812130 C9 C 0.631446630 0.426587430 0.232516400 C10 C 0.634484500 0.727001510 0.567696900 C11 C 0.676049570 0.744362670 0.643905980 C12 C 0.712096810 0.804236140 0.621948890 C13 C 0.781035820 0.896184750 0.624291570 C14 C 0.580742200 0.739453230 0.400667620 C15 C 0.526030910 0.741256760 0.468658310 C16 C 0.475379050 0.778560630 0.443222880 C17 C 0.430238250 0.773363770 0.515964280 C18 C 0.593787970 0.657256150 0.380147440 C19 C 0.600115840 0.623906860 0.280266390 C20 C 0.611973720 0.548043870 0.278549140 C21 C 0.629135490 0.768144650 0.472654530 C22 C 0.665168860 0.828052960 0.450577480 C23 C 0.706735490 0.845474570 0.526686450 H1 H 0.594725940 0.631879770 0.649167630 H2 H 0.490395610 0.663100280 0.709955020 H3 H 0.615128200 0.508444160 0.547000100 H4 H 0.680176080 0.712588940 0.717309600 H5 H 0.372663950 0.715696710 0.735410570 H6 H 0.635359590 0.390027630 0.392256160 H7 H 0.772294990 0.819949850 0.750933950 H8 H 0.576585470 0.771410670 0.326845060 H9 H 0.471252670 0.810340370 0.369824730 H10 H 0.595985130 0.655685170 0.206867800 H11 H 0.661033240 0.859829140 0.377177850 H12 H 0.357113650 0.835305160 0.459109920 H13 H 0.619810640 0.509636020 0.115955010 H14 H 0.756745510 0.939557360 0.474632030 O1 O 0.295690180 0.798647340 0.631502270 O2 O 0.640730380 0.370904700 0.180792070 O3 O 0.820579910 0.935583410 0.651897020 N1 N 0.383345870 0.738524670 0.664608120 N2 N 0.629059430 0.433896180 0.343625760 N3 N 0.757157800 0.836022360 0.679110720 N4 N 0.374971020 0.802942550 0.515800220 N5 N 0.620684230 0.498313910 0.194817730 N6 N 0.748782660 0.900440340 0.530302700 #END data_T2_00423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.7617 _cell_length_b 7.5883 _cell_length_c 39.0136 _cell_angle_alpha 90.0 _cell_angle_beta 136.0707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031483180 0.769955630 0.181659750 C2 C 0.038320600 0.737608190 0.146473850 C3 C 0.020110470 0.856251540 0.111690150 C4 C 0.030386960 0.801630740 0.083080650 C5 C 0.036901420 0.776457420 0.027573170 C6 C -0.015786280 0.621162010 0.172226570 C7 C -0.079510840 0.641864950 0.159095050 C8 C -0.114752230 0.489281770 0.152148510 C9 C -0.192234170 0.283325420 0.136627710 C10 C 0.106593470 0.740287590 0.233810990 C11 C 0.145782530 0.861181410 0.272455610 C12 C 0.213481080 0.808819980 0.317295710 C13 C 0.325985670 0.787834900 0.397350720 C14 C 0.082180310 0.461674330 0.192665470 C15 C 0.065905010 0.569871990 0.152462160 C16 C 0.076220800 0.515053860 0.123871060 C17 C 0.058035540 0.633504630 0.089082880 C18 C 0.011798220 0.453424660 0.178214860 C19 C -0.023399910 0.300663760 0.171276020 C20 C -0.087103820 0.321155120 0.158150640 C21 C 0.134178080 0.572550220 0.239799310 C22 C 0.201893000 0.519981950 0.284636480 C23 C 0.241129630 0.640694250 0.323297960 H1 H 0.010056420 0.900244160 0.177006900 H2 H -0.001186710 0.985799610 0.107070570 H3 H -0.100811220 0.771412560 0.154471640 H4 H 0.124478210 0.990728340 0.267827710 H5 H -0.001509210 1.006701600 0.032354720 H6 H -0.211279270 0.555238640 0.132199500 H7 H 0.263151180 1.017127200 0.370882890 H8 H 0.103605530 0.331387010 0.197315330 H9 H 0.097531040 0.385514050 0.128500920 H10 H -0.002092840 0.171123470 0.175902120 H11 H 0.223195980 0.390440390 0.289258160 H12 H 0.078682820 0.519067130 0.049763510 H13 H -0.131086760 0.067603420 0.149609300 H14 H 0.343342620 0.529490940 0.388292010 O1 O 0.032864900 0.808978310 -0.004737120 O2 O -0.242649330 0.216011890 0.126408300 O3 O 0.380485450 0.822679200 0.439899880 N1 N 0.018177660 0.884698980 0.045816670 N2 N -0.178043820 0.462406320 0.139203070 N3 N 0.265719650 0.894427850 0.362467230 N4 N 0.061367000 0.622072520 0.055192680 N5 N -0.134854800 0.199779640 0.148578750 N6 N 0.308908940 0.631801130 0.371843040 #END data_T2_00424 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 32.3067 _cell_length_b 43.3438 _cell_length_c 7.2178 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330841460 0.147762390 0.350053210 C2 C 0.290658880 0.163515810 0.289910870 C3 C 0.257215650 0.170441410 0.404119770 C4 C 0.223356050 0.184888960 0.322549820 C5 C 0.161039890 0.208264370 0.257473450 C6 C 0.335473810 0.119267120 0.226747030 C7 C 0.339716690 0.088975460 0.287830000 C8 C 0.343556170 0.066199010 0.153120840 C9 C 0.350819920 0.020878800 -0.010017710 C10 C 0.365901450 0.169659320 0.295297450 C11 C 0.395718380 0.181749430 0.414033510 C12 C 0.425135380 0.201366810 0.336995830 C13 C 0.479603130 0.234289620 0.280296490 C14 C 0.330119150 0.161145190 0.001715910 C15 C 0.290265950 0.170797400 0.100380180 C16 C 0.256416280 0.185253150 0.018589130 C17 C 0.222962210 0.192187480 0.132578540 C18 C 0.335080830 0.126548710 0.037215070 C19 C 0.338917240 0.103787390 -0.097704650 C20 C 0.343162250 0.073497480 -0.036850970 C21 C 0.365508480 0.176940960 0.105765420 C22 C 0.394918930 0.196561200 0.028500920 C23 C 0.424741560 0.208665340 0.147024970 H1 H 0.331145260 0.142106630 0.497270120 H2 H 0.257522890 0.164819630 0.550498370 H3 H 0.340020700 0.083353290 0.434208190 H4 H 0.396018660 0.176126680 0.560411180 H5 H 0.175929150 0.193133540 0.526077110 H6 H 0.349677550 0.021582070 0.281188940 H7 H 0.467569150 0.216963310 0.546976590 H8 H 0.329812510 0.166801260 -0.145500470 H9 H 0.256116350 0.190878760 -0.127784450 H10 H 0.338614150 0.109412590 -0.244078650 H11 H 0.394612230 0.202185700 -0.117874070 H12 H 0.174786710 0.214302260 -0.024917330 H13 H 0.348536080 0.042750630 -0.269806010 H14 H 0.466427250 0.238131490 -0.004019020 O1 O 0.126735650 0.219157890 0.273990280 O2 O 0.354947700 -0.006163080 -0.047653840 O3 O 0.509786360 0.250459740 0.301444770 N1 N 0.185692340 0.194836250 0.394131200 N2 N 0.348208120 0.034368860 0.165065500 N3 N 0.458489330 0.217116980 0.413667370 N4 N 0.185077130 0.206237150 0.097380800 N5 N 0.347592660 0.045769710 -0.131685110 N6 N 0.457873920 0.228517910 0.116916600 #END data_T2_00425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.463 _cell_length_b 12.4005 _cell_length_c 22.6001 _cell_angle_alpha 90.0 _cell_angle_beta 98.589 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170398100 0.786070850 0.584472010 C2 C 0.136820500 0.674422520 0.576864790 C3 C 0.135525540 0.607400660 0.527313910 C4 C 0.102232010 0.508423630 0.529038640 C5 C 0.054741370 0.339705080 0.509827650 C6 C 0.113035010 0.863638250 0.596687540 C7 C 0.091726860 0.955752320 0.563803170 C8 C 0.038421990 1.015949850 0.582203330 C9 C -0.045990260 1.140995250 0.593771530 C10 C 0.222426690 0.781290320 0.642266540 C11 C 0.293103970 0.804119160 0.647702100 C12 C 0.331807230 0.795005620 0.704429480 C13 C 0.417204660 0.792124870 0.786733350 C14 C 0.113483170 0.729246710 0.675718450 C15 C 0.105853110 0.643504600 0.626512130 C16 C 0.072533680 0.544509240 0.628303140 C17 C 0.071192660 0.477433750 0.578801410 C18 C 0.082067320 0.832720140 0.646335150 C19 C 0.028734310 0.892860030 0.664793410 C20 C 0.007382370 0.984960030 0.631966110 C21 C 0.191459060 0.750372070 0.691914210 C22 C 0.230111650 0.741227410 0.748691740 C23 C 0.300767990 0.764015850 0.754192160 H1 H 0.194450620 0.810083460 0.545907670 H2 H 0.159448640 0.631280150 0.488974750 H3 H 0.115646080 0.979627560 0.525461140 H4 H 0.317018530 0.827989820 0.609356680 H5 H 0.107124340 0.419963040 0.447824620 H6 H 0.014909410 1.153551980 0.524679190 H7 H 0.438960420 0.834136190 0.701329400 H8 H 0.089428250 0.705228690 0.714280530 H9 H 0.048623950 0.520631650 0.666649950 H10 H 0.004820760 0.868978330 0.703137420 H11 H 0.206193290 0.717341640 0.787032470 H12 H 0.017097350 0.330079630 0.592156870 H13 H -0.075116870 1.063670460 0.669012260 H14 H 0.348933080 0.744255010 0.845662020 O1 O 0.037086080 0.255089820 0.485478510 O2 O -0.084026230 1.218617070 0.586426390 O3 O 0.472936490 0.799072320 0.818442160 N1 N 0.091518730 0.423950340 0.488242220 N2 N 0.005255230 1.110130690 0.560125710 N3 N 0.401900070 0.811388190 0.725364190 N4 N 0.043032800 0.375541700 0.565975680 N5 N -0.043231110 1.061721740 0.637858970 N6 N 0.353413900 0.762979070 0.803097590 #END data_T2_00426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.6703 _cell_length_b 7.1607 _cell_length_c 26.7929 _cell_angle_alpha 90.0 _cell_angle_beta 61.2814 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390994700 1.272299330 0.184470230 C2 C 0.453278840 1.264105620 0.137405110 C3 C 0.488963870 1.416802940 0.112438550 C4 C 0.544497420 1.379893210 0.070113350 C5 C 0.638324890 1.394560880 -0.000434930 C6 C 0.356186090 1.168693910 0.161502070 C7 C 0.310214280 1.241152780 0.156794320 C8 C 0.284070420 1.123977540 0.134738700 C9 C 0.227157380 0.990510860 0.101607000 C10 C 0.387656900 1.153376990 0.233404950 C11 C 0.368169580 1.212978170 0.289149710 C12 C 0.368521330 1.082949110 0.327559380 C13 C 0.360511680 0.925762220 0.406020670 C14 C 0.426291250 0.934916080 0.153607420 C15 C 0.472483640 1.080534920 0.120612710 C16 C 0.528029130 1.043395870 0.078280490 C17 C 0.563746900 1.195895780 0.053281920 C18 C 0.375391030 0.985122100 0.144709500 C19 C 0.349280060 0.867741920 0.122635830 C20 C 0.303319900 0.939979760 0.117907110 C21 C 0.406861900 0.969805040 0.216612410 C22 C 0.407235060 0.839569370 0.254991360 C23 C 0.387770760 0.898952030 0.310728030 H1 H 0.376079030 1.414888810 0.197511990 H2 H 0.474130410 1.558571550 0.125413340 H3 H 0.295383490 1.382926080 0.169764900 H4 H 0.353341700 1.354756920 0.302115360 H5 H 0.591001370 1.636808990 0.038295430 H6 H 0.214572870 1.266894080 0.131720670 H7 H 0.336672300 1.207632890 0.410402360 H8 H 0.441210020 0.792331090 0.140562420 H9 H 0.542860130 0.901618470 0.065317250 H10 H 0.364113650 0.725969100 0.109668460 H11 H 0.422071300 0.697801470 0.242019080 H12 H 0.646832820 1.103141330 -0.010522720 H13 H 0.270403260 0.733224610 0.082903570 H14 H 0.392502620 0.673963680 0.361584460 O1 O 0.684824480 1.453465390 -0.034746490 O2 O 0.190406380 0.967599090 0.087967870 O3 O 0.350782910 0.889771760 0.453994530 N1 N 0.590294590 1.496468970 0.037063250 N2 N 0.238193870 1.150464340 0.124444170 N3 N 0.352386480 1.095016370 0.385121690 N4 N 0.620363810 1.209050150 0.010771260 N5 N 0.268263290 0.863045760 0.098151810 N6 N 0.382455970 0.807597500 0.358829430 #END data_T2_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 42.2988 _cell_length_b 11.8258 _cell_length_c 12.8215 _cell_angle_alpha 90.0 _cell_angle_beta 122.8336 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107793380 0.722310850 0.071990420 C2 C 0.101026260 0.781610430 0.164243860 C3 C 0.067527590 0.831801030 0.136216000 C4 C 0.067062550 0.881591350 0.233682300 C5 C 0.051782840 0.973684810 0.358774670 C6 C 0.141419020 0.782059230 0.082048510 C7 C 0.141892010 0.832643520 -0.015108680 C8 C 0.175407320 0.882814400 0.013213690 C9 C 0.222838740 0.975593200 0.010695620 C10 C 0.121130860 0.602733280 0.122362800 C11 C 0.104535660 0.502534440 0.059123080 C12 C 0.120976400 0.401887510 0.121374030 C13 C 0.136893900 0.216318990 0.181477340 C14 C 0.166573950 0.721559110 0.295260900 C15 C 0.133008860 0.781201240 0.285725490 C16 C 0.132584410 0.830968860 0.383325910 C17 C 0.099119480 0.881181170 0.355446380 C18 C 0.173401820 0.781650210 0.203530900 C19 C 0.206949460 0.831811430 0.232003910 C20 C 0.207464340 0.882404550 0.134977970 C21 C 0.153113670 0.602324130 0.243845340 C22 C 0.169592790 0.501702530 0.306234210 C23 C 0.153033260 0.401477260 0.243137830 H1 H 0.082950590 0.722631440 -0.022368490 H2 H 0.042827260 0.832104620 0.042394440 H3 H 0.117190870 0.832955060 -0.108928600 H4 H 0.079833680 0.502855500 -0.034695170 H5 H 0.012509900 0.953004760 0.167392160 H6 H 0.169113040 0.954741370 -0.151277420 H7 H 0.090425500 0.259638430 0.005083990 H8 H 0.191415660 0.721244080 0.389622030 H9 H 0.157284780 0.830640660 0.477147270 H10 H 0.231649070 0.831491070 0.325826860 H11 H 0.194291720 0.501391710 0.400058750 H12 H 0.105488090 0.951815380 0.520557820 H13 H 0.262091680 0.953550190 0.201887630 H14 H 0.183404260 0.258449070 0.358248920 O1 O 0.034493420 1.024654840 0.394233880 O2 O 0.240182590 1.026923510 -0.024319980 O3 O 0.136828850 0.113955340 0.181055770 N1 N 0.039013100 0.937826030 0.238511490 N2 N 0.185495940 0.939464830 -0.059564120 N3 N 0.111900110 0.289279410 0.086678890 N4 N 0.089088610 0.937185230 0.428716760 N5 N 0.235571430 0.938824760 0.130641340 N6 N 0.161975610 0.288639000 0.276884590 #END data_T2_00428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.3824 _cell_length_b 8.6449 _cell_length_c 30.256 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956712260 0.735130620 0.100756260 C2 C 0.908678550 0.616133510 0.079468060 C3 C 0.882816860 0.622046610 0.036588760 C4 C 0.839696470 0.501998590 0.023376210 C5 C 0.767633580 0.335443570 -0.013960630 C6 C 0.920187290 0.790613450 0.142677010 C7 C 0.903995280 0.943275690 0.152958080 C8 C 0.870554430 0.970005770 0.192919580 C9 C 0.816365890 1.074332080 0.253717020 C10 C 1.020298120 0.645386770 0.116226380 C11 C 1.088279720 0.675896250 0.104252300 C12 C 1.139031360 0.580437200 0.121949840 C13 C 1.240226890 0.459246480 0.141655190 C14 C 0.926030220 0.511030410 0.153551040 C15 C 0.891984530 0.494200430 0.108193810 C16 C 0.848858870 0.374018330 0.095020670 C17 C 0.822963660 0.379781970 0.052168720 C18 C 0.903493060 0.668679660 0.171402950 C19 C 0.870036870 0.695244650 0.211390560 C20 C 0.853821390 0.847789110 0.221712190 C21 C 1.003603930 0.523452730 0.144952310 C22 C 1.054321410 0.427866830 0.162684490 C23 C 1.122298630 0.458220840 0.150742300 H1 H 0.969677450 0.829839900 0.078442830 H2 H 0.895717180 0.716212950 0.014404120 H3 H 0.916890660 1.037441230 0.130771990 H4 H 1.101169250 0.770061310 0.082064590 H5 H 0.806581550 0.536986490 -0.043791750 H6 H 0.851202660 1.213442100 0.201269780 H7 H 1.239238430 0.650312950 0.098668850 H8 H 0.913061430 0.416318290 0.175862630 H9 H 0.835973120 0.279844180 0.117206090 H10 H 0.857146270 0.601069760 0.233574540 H11 H 1.041424940 0.333691830 0.184867110 H12 H 0.758049360 0.182508290 0.039718270 H13 H 0.802671610 0.858964830 0.284780490 H14 H 1.190706340 0.295836600 0.182179690 O1 O 0.732458410 0.277212120 -0.042529360 O2 O 0.791072860 1.165693130 0.279345110 O3 O 1.300729310 0.426049650 0.144581020 N1 N 0.805669080 0.472214490 -0.016176930 N2 N 0.847398020 1.104959250 0.213047320 N3 N 1.210361010 0.578249670 0.117087310 N4 N 0.779531120 0.281302300 0.028799280 N5 N 0.821259610 0.914046980 0.258023460 N6 N 1.184222750 0.387336980 0.162063450 #END data_T2_00429 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 12.5231 _cell_length_b 21.3416 _cell_length_c 10.4814 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332759630 0.100070860 0.222590080 C2 C 0.336306270 0.097150590 0.076831480 C3 C 0.312779800 0.044972660 0.002305380 C4 C 0.320719870 0.051873070 -0.129335250 C5 C 0.321657330 0.038809410 -0.347363760 C6 C 0.443758490 0.121384240 0.265345650 C7 C 0.510615100 0.089583470 0.349358910 C8 C 0.608950680 0.116870220 0.376301090 C9 C 0.776702620 0.141433070 0.450951900 C10 C 0.256477430 0.153572090 0.256137050 C11 C 0.165837150 0.148830580 0.332362980 C12 C 0.106633540 0.203180960 0.351506430 C13 C -0.016370230 0.277691470 0.411757310 C14 C 0.388732710 0.205198440 0.121017630 C15 C 0.366761210 0.154350680 0.021566020 C16 C 0.374729250 0.161325160 -0.110112230 C17 C 0.351245570 0.109206130 -0.184729230 C18 C 0.474213790 0.178584640 0.210079780 C19 C 0.572565170 0.205937150 0.236939880 C20 C 0.639476760 0.174203340 0.320906950 C21 C 0.286932590 0.210772560 0.200871080 C22 C 0.227787090 0.265183600 0.219944710 C23 C 0.137159130 0.260513930 0.296112620 H1 H 0.309104590 0.055640100 0.265513360 H2 H 0.289250150 0.000799680 0.044993720 H3 H 0.487089300 0.045408050 0.392039790 H4 H 0.142316180 0.104652260 0.375035460 H5 H 0.280689810 -0.034716630 -0.223161420 H6 H 0.697279890 0.059238790 0.507708610 H7 H -0.028782450 0.183977270 0.471795920 H8 H 0.412389040 0.249627170 0.078086690 H9 H 0.398240650 0.205504240 -0.152788690 H10 H 0.596080390 0.250113850 0.194256140 H11 H 0.251307540 0.309357530 0.177253030 H12 H 0.369226980 0.131572600 -0.383826910 H13 H 0.785816810 0.225528780 0.347045740 H14 H 0.059756100 0.350266910 0.311132610 O1 O 0.313746130 0.015764730 -0.452471150 O2 O 0.860903900 0.139172830 0.507489950 O3 O -0.092735790 0.303005860 0.460306410 N1 N 0.303419740 0.010384900 -0.229512310 N2 N 0.693098850 0.098265030 0.454118930 N3 N 0.013973020 0.214947040 0.420559520 N4 N 0.351103280 0.099943760 -0.316042130 N5 N 0.740782820 0.187823730 0.367588510 N6 N 0.061656700 0.304505890 0.334029040 #END data_T2_00430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.133 _cell_length_b 7.1596 _cell_length_c 46.8041 _cell_angle_alpha 90.0 _cell_angle_beta 120.1001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271986160 0.069791240 0.833245700 C2 C 0.176721970 0.151946700 0.815804320 C3 C 0.096613160 0.050548790 0.801146720 C4 C 0.016482920 0.151717470 0.786482500 C5 C -0.131403490 0.249995200 0.759413600 C6 C 0.319501420 0.151946620 0.815819100 C7 C 0.359468580 0.050548200 0.801169180 C8 C 0.399448460 0.151719750 0.786516500 C9 C 0.473236130 0.249998070 0.759473870 C10 C 0.319738140 0.151946920 0.868118090 C11 C 0.359870920 0.050549890 0.897442810 C12 C 0.400008790 0.151720990 0.926774910 C13 C 0.474083130 0.249999240 0.980909990 C14 C 0.271985580 0.430204090 0.833245540 C15 C 0.176721830 0.348047700 0.815804280 C16 C 0.096612640 0.449444340 0.801146560 C17 C 0.016482730 0.348274360 0.786482470 C18 C 0.319501230 0.348048870 0.815819010 C19 C 0.359467860 0.449447940 0.801169000 C20 C 0.399448250 0.348277060 0.786516360 C21 C 0.319737900 0.348049310 0.868118030 C22 C 0.359870280 0.449447390 0.897442600 C23 C 0.400008650 0.348277460 0.926774900 H1 H 0.271983290 -0.082528850 0.833244930 H2 H 0.096618600 -0.100901690 0.801150380 H3 H 0.359468040 -0.100902280 0.801170510 H4 H 0.359863610 -0.100900730 0.897441380 H5 H -0.097316710 -0.035052280 0.765653040 H6 H 0.456240410 -0.035049800 0.765711290 H7 H 0.456992650 -0.035048340 0.968432370 H8 H 0.271982410 0.582524180 0.833244680 H9 H 0.096617190 0.600894820 0.801150090 H10 H 0.359466590 0.600898420 0.801170230 H11 H 0.359862650 0.600898010 0.897441050 H12 H -0.097317450 0.535043100 0.765652850 H13 H 0.456241770 0.535045850 0.765711640 H14 H 0.456993640 0.535047460 0.968432180 O1 O -0.213071190 0.249994970 0.744465340 O2 O 0.513998820 0.249998480 0.744545450 O3 O 0.514975540 0.249999890 1.010805110 N1 N -0.073449720 0.096476800 0.770024050 N2 N 0.444328460 0.096479370 0.770074340 N3 N 0.445056730 0.096480470 0.959695610 N4 N -0.073449970 0.403514460 0.770024030 N5 N 0.444327750 0.403517170 0.770074090 N6 N 0.445056050 0.403518560 0.959695460 #END data_T2_00431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.1347 _cell_length_b 12.2891 _cell_length_c 14.2164 _cell_angle_alpha 90.0 _cell_angle_beta 68.6871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854530040 0.243283690 0.221771380 C2 C 0.849327160 0.139386880 0.281927150 C3 C 0.678391230 0.079334500 0.335515400 C4 C 0.705348800 -0.013211440 0.385526700 C5 C 0.668690770 -0.169821910 0.479411720 C6 C 0.954727440 0.330060820 0.264783000 C7 C 0.872427460 0.430373110 0.303966870 C8 C 0.988052820 0.498228880 0.339558530 C9 C 1.115038970 0.637644580 0.406816570 C10 C 1.000348510 0.220880790 0.114212530 C11 C 0.956384650 0.229346230 0.026795890 C12 C 1.110347500 0.205324040 -0.064241090 C13 C 1.308085840 0.175164370 -0.230686600 C14 C 1.206666150 0.185496110 0.215369370 C15 C 1.040924950 0.107944720 0.278443660 C16 C 1.068126420 0.015376740 0.328429680 C17 C 0.897391990 -0.044726770 0.382035090 C18 C 1.146326360 0.298618490 0.261299650 C19 C 1.262166570 0.366414500 0.296881180 C20 C 1.180096320 0.466713650 0.336067180 C21 C 1.191947590 0.189438300 0.110729070 C22 C 1.346121600 0.165388180 0.019710380 C23 C 1.302390330 0.173808800 -0.067732780 H1 H 0.705704900 0.267703880 0.224479830 H2 H 0.530425710 0.103617040 0.338194640 H3 H 0.724455490 0.454652560 0.306653530 H4 H 0.808405130 0.253622450 0.029491370 H5 H 0.420770650 -0.091653420 0.462432480 H6 H 0.829411980 0.647588460 0.395961620 H7 H 1.006126470 0.224164550 -0.187659120 H8 H 1.355485420 0.161071270 0.212666320 H9 H 1.216105570 -0.008907510 0.325728550 H10 H 1.410139430 0.342127270 0.294187340 H11 H 1.494087470 0.141098260 0.017025320 H12 H 0.977774200 -0.183060850 0.452305640 H13 H 1.386417820 0.556182690 0.385833000 H14 H 1.563131710 0.132759370 -0.197786170 O1 O 0.595420950 -0.247605670 0.532221990 O2 O 1.132154580 0.723344620 0.444905460 O3 O 1.364247630 0.167192490 -0.321637360 N1 N 0.570694260 -0.090015490 0.444655310 N2 N 0.952919800 0.601454590 0.382492880 N3 N 1.118232960 0.205425190 -0.163417340 N4 N 0.870681190 -0.139244960 0.439201040 N5 N 1.252906350 0.552224920 0.377039290 N6 N 1.418219880 0.156195300 -0.168871220 #END data_T2_00432 loop_ _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 15.9554 _cell_length_b 9.3767 _cell_length_c 32.6718 _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 0.038698590 0.911469970 0.599902260 C2 C -0.052509980 0.874445600 0.609657240 C3 C -0.122796860 0.948696690 0.596154980 C4 C -0.200722650 0.897709820 0.608433210 C5 C -0.341213490 0.858305340 0.619845440 C6 C 0.082745170 0.929362860 0.641170230 C7 C 0.126206990 1.049812720 0.654175500 C8 C 0.162061660 1.045024550 0.692964750 C9 C 0.231562540 1.090872460 0.753299060 C10 C 0.076592270 0.778197350 0.580238850 C11 C 0.114848880 0.771528860 0.542003840 C12 C 0.145489890 0.639591270 0.529539080 C13 C 0.205363850 0.450771610 0.495278730 C14 C 0.025141340 0.688623680 0.645766540 C15 C -0.059886340 0.753194640 0.634612030 C16 C -0.137801560 0.702056130 0.646916330 C17 C -0.208116190 0.776176920 0.633445980 C18 C 0.075368730 0.808111250 0.666125210 C19 C 0.111201970 0.803169580 0.704937380 C20 C 0.154668100 0.923491650 0.717977690 C21 C 0.069215770 0.656945520 0.605193790 C22 C 0.099844000 0.524887260 0.592765500 C23 C 0.138096400 0.518058580 0.554551790 H1 H 0.044425400 1.005651990 0.580519090 H2 H -0.117095440 1.042331390 0.576879130 H3 H 0.131903040 1.143451870 0.634901050 H4 H 0.120538830 0.865173500 0.522731110 H5 H -0.298961540 1.029628380 0.583823720 H6 H 0.225423600 1.242538440 0.705998990 H7 H 0.201417170 0.656527630 0.469780620 H8 H 0.019409030 0.594444030 0.665150270 H9 H -0.143494390 0.608404470 0.666186010 H10 H 0.105503900 0.709522310 0.724208440 H11 H 0.094140230 0.431245530 0.612038420 H12 H -0.320405990 0.677133450 0.656371040 H13 H 0.203981040 0.890042630 0.778546210 H14 H 0.179974330 0.304033120 0.542328380 O1 O -0.416755690 0.870101790 0.619241150 O2 O 0.271997890 1.149738160 0.779708220 O3 O 0.240456490 0.380050720 0.469449680 N1 N -0.281832370 0.944848210 0.600735120 N2 N 0.208659830 1.144008950 0.715018610 N3 N 0.186228050 0.595875700 0.494070020 N4 N -0.293381630 0.755004020 0.639807060 N5 N 0.197110150 0.954165110 0.754090710 N6 N 0.174678370 0.406031400 0.533142060 #END data_T2_00433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2645 _cell_length_b 13.5341 _cell_length_c 12.9224 _cell_angle_alpha 90.0 _cell_angle_beta 105.1254 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791359920 0.624925190 0.680349650 C2 C 0.892427730 0.641317700 0.690639680 C3 C 0.939377710 0.611978680 0.616854940 C4 C 1.031538710 0.633902250 0.641000920 C5 C 1.181902700 0.651964520 0.642817460 C6 C 0.785645600 0.568676540 0.781056270 C7 C 0.742796010 0.478232610 0.783319110 C8 C 0.745130090 0.439046450 0.883529070 C9 C 0.729706060 0.344339050 1.025717510 C10 C 0.750985510 0.727176360 0.688503540 C11 C 0.679017850 0.770021440 0.612924430 C12 C 0.652232520 0.864158390 0.635268840 C13 C 0.583069900 1.015512980 0.633746890 C14 C 0.871765040 0.716149200 0.854594360 C15 C 0.936176070 0.690952850 0.785446430 C16 C 1.028367890 0.712943120 0.809704420 C17 C 1.075388790 0.683652840 0.736028030 C18 C 0.829394300 0.618311870 0.875863680 C19 C 0.831787280 0.579198130 0.976170540 C20 C 0.788980350 0.488796850 0.978556520 C21 C 0.794734260 0.776811860 0.783310920 C22 C 0.768008600 0.870986220 0.805774930 C23 C 0.696082440 0.913908910 0.730295730 H1 H 0.757381470 0.586370500 0.606708720 H2 H 0.905584120 0.573653340 0.543631800 H3 H 0.709008430 0.439903250 0.710096320 H4 H 0.645237140 0.731687070 0.539702210 H5 H 1.088706910 0.581387130 0.515541060 H6 H 0.674711690 0.299760450 0.866086570 H7 H 0.540486140 0.914220880 0.507229540 H8 H 0.905749090 0.754702020 0.928234360 H9 H 1.062149270 0.751285180 0.882921140 H10 H 0.865574540 0.617536190 1.049387630 H11 H 0.801802480 0.909319110 0.878993000 H12 H 1.215890260 0.725683990 0.791158560 H13 H 0.801893190 0.444057910 1.141704590 H14 H 0.667668290 1.058516970 0.782848330 O1 O 1.252830910 0.648202410 0.617582020 O2 O 0.709066280 0.278310570 1.078000050 O3 O 0.532778930 1.085366140 0.606659530 N1 N 1.097319690 0.615785400 0.586500490 N2 N 0.710085720 0.352348830 0.914396230 N3 N 0.584515320 0.927090340 0.578743950 N4 N 1.165816980 0.693499850 0.734940460 N5 N 0.778583530 0.430062910 1.062836340 N6 N 0.653013110 1.004804770 0.727184040 #END data_T2_00434 loop_ _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 34.2861 _cell_length_b 40.5093 _cell_length_c 7.1582 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.829067450 0.583274240 0.430241810 C2 C 0.793400690 0.565844770 0.348070330 C3 C 0.763401870 0.551197190 0.449488190 C4 C 0.733396860 0.536542990 0.348299750 C5 C 0.678023750 0.509492570 0.250002930 C6 C 0.864738450 0.565850050 0.348070470 C7 C 0.894737150 0.551202180 0.449488850 C8 C 0.924744100 0.536551530 0.348297610 C9 C 0.980125080 0.509512650 0.250000250 C10 C 0.829061770 0.618132250 0.348069820 C11 C 0.829045700 0.647444920 0.449486530 C12 C 0.829027100 0.676764920 0.348295420 C13 C 0.828990930 0.730877700 0.249997600 C14 C 0.829067290 0.583273990 0.069758380 C15 C 0.793400650 0.565844690 0.151930940 C16 C 0.763401710 0.551196970 0.050514530 C17 C 0.733396790 0.536542910 0.151704380 C18 C 0.864738420 0.565849910 0.151929830 C19 C 0.894736920 0.551201930 0.050511010 C20 C 0.924744090 0.536551350 0.151701810 C21 C 0.829061690 0.618132150 0.151929030 C22 C 0.829045530 0.647444620 0.050510910 C23 C 0.829027040 0.676764870 0.151700470 H1 H 0.829066560 0.583273490 0.582591710 H2 H 0.763402070 0.551200890 0.600968310 H3 H 0.894735960 0.551203550 0.600968980 H4 H 0.829043010 0.647443510 0.600966800 H5 H 0.690786690 0.515727810 0.535106170 H6 H 0.967363110 0.515749270 0.535103890 H7 H 0.828990740 0.718405260 0.535101050 H8 H 0.829066300 0.583273100 -0.082591520 H9 H 0.763401580 0.551200470 -0.100965600 H10 H 0.894735450 0.551203120 -0.100969130 H11 H 0.829042790 0.647443040 -0.100969360 H12 H 0.690786460 0.515727510 -0.035100810 H13 H 0.967363560 0.515749500 -0.035103380 H14 H 0.828991380 0.718404960 -0.035106370 O1 O 0.647444870 0.494554540 0.250003230 O2 O 1.010711930 0.494586310 0.249999950 O3 O 0.828964040 0.760760500 0.249996750 N1 N 0.699721540 0.520095810 0.403551320 N2 N 0.958424440 0.520111660 0.403548940 N3 N 0.829005980 0.709672070 0.403546540 N4 N 0.699721440 0.520095720 0.096453560 N5 N 0.958424260 0.520111360 0.096451020 N6 N 0.829005750 0.709671860 0.096448350 #END data_T2_00435 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 44.7494 _cell_length_b 26.6974 _cell_length_c 7.7038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789806590 0.853823350 0.688149100 C2 C 0.811523510 0.896873320 0.652709180 C3 C 0.832965760 0.915071810 0.767368650 C4 C 0.850640170 0.954659530 0.710370480 C5 C 0.884902580 1.018393880 0.680135500 C6 C 0.758448100 0.875075290 0.659449110 C7 C 0.735251220 0.874947240 0.779787690 C8 C 0.708276430 0.896199160 0.728458820 C9 C 0.660138270 0.926087010 0.708680010 C10 C 0.794861570 0.815527490 0.543403780 C11 C 0.802294690 0.765334940 0.566165180 C12 C 0.805959840 0.736511850 0.417237890 C13 C 0.814372150 0.673982740 0.217331880 C14 C 0.783096830 0.891860830 0.382706520 C15 C 0.807872700 0.917569470 0.486517450 C16 C 0.825539580 0.957170620 0.429312660 C17 C 0.846980890 0.975403780 0.543792370 C18 C 0.754797260 0.895771650 0.493256440 C19 C 0.727825020 0.917046570 0.441728200 C20 C 0.704617090 0.916943580 0.561880570 C21 C 0.791210770 0.836223820 0.377210900 C22 C 0.794868460 0.807434080 0.228107690 C23 C 0.802300570 0.757256030 0.250660070 H1 H 0.792642880 0.837749120 0.817239020 H2 H 0.835785870 0.899083040 0.895712130 H3 H 0.738071940 0.858962050 0.908136060 H4 H 0.805115990 0.749353930 0.694519500 H5 H 0.881890550 0.976010660 0.909478720 H6 H 0.676117420 0.891498730 0.935604960 H7 H 0.817324560 0.660705060 0.485782510 H8 H 0.780261660 0.907937820 0.253619940 H9 H 0.822720760 0.973149680 0.300953700 H10 H 0.725006770 0.933029110 0.313374040 H11 H 0.792050640 0.823420780 0.099759310 H12 H 0.871277160 1.036177610 0.426334270 H13 H 0.665503620 0.951664810 0.452459210 H14 H 0.806710530 0.720871810 0.002637800 O1 O 0.904833840 1.047862190 0.709433410 O2 O 0.634563480 0.936855910 0.743740770 O3 O 0.820033200 0.633726550 0.152930960 N1 N 0.873618760 0.981277160 0.789442780 N2 N 0.681142750 0.902232470 0.813889520 N3 N 0.813215960 0.686348850 0.393135900 N4 N 0.867902670 1.013681330 0.529234360 N5 N 0.675426690 0.934636970 0.553681420 N6 N 0.807499950 0.718753260 0.132927350 #END data_T2_00436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.4617 _cell_length_b 13.2836 _cell_length_c 16.7226 _cell_angle_alpha 90.0 _cell_angle_beta 153.7245 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064978450 0.932139760 0.368135310 C2 C -0.059474790 0.980768050 0.185392710 C3 C -0.175074970 0.942462090 0.053690430 C4 C -0.277697560 0.998274930 -0.104132120 C5 C -0.472774510 1.060181520 -0.384034720 C6 C 0.131927280 0.919321280 0.376046500 C7 C 0.177293580 0.829330760 0.404669770 C8 C 0.235683920 0.833452650 0.407227900 C9 C 0.337771170 0.799965460 0.423335800 C10 C 0.138313460 1.010855280 0.511256710 C11 C 0.189004760 0.997844400 0.653524360 C12 C 0.252710900 1.078966080 0.769742940 C13 C 0.364602380 1.187591110 0.995614370 C14 C 0.088120280 1.099602980 0.321741310 C15 C -0.046883060 1.071884970 0.160150060 C16 C -0.149462040 1.127806040 0.002343040 C17 C -0.265076600 1.089603700 -0.129433500 C18 C 0.144519010 1.010438700 0.350803450 C19 C 0.202906520 1.014676690 0.353321500 C20 C 0.248304840 0.924781470 0.381926190 C21 C 0.150905150 1.101972870 0.486013710 C22 C 0.214617660 1.183189170 0.602176350 C23 C 0.265331900 1.170294690 0.744441740 H1 H 0.055193830 0.861365210 0.387736330 H2 H -0.184792120 0.872095800 0.073202040 H3 H 0.167568130 0.758962950 0.424167380 H4 H 0.179269910 0.927474580 0.673005760 H5 H -0.444659380 0.923992890 -0.285742640 H6 H 0.297408310 0.685766300 0.453425740 H7 H 0.321940810 1.040641280 0.977306250 H8 H 0.097896640 1.170377270 0.302128050 H9 H -0.139730650 1.198180630 -0.017136660 H10 H 0.212629830 1.085049780 0.333828090 H11 H 0.224332120 1.253560180 0.582667230 H12 H -0.408053730 1.188883640 -0.359127480 H13 H 0.334016840 0.950657190 0.380045030 H14 H 0.358548820 1.305531460 0.903923660 O1 O -0.583987260 1.069151210 -0.531619840 O2 O 0.390682550 0.756258710 0.439250660 O3 O 0.422889060 1.222366310 1.127315300 N1 N -0.403712050 0.982489880 -0.259535840 N2 N 0.290391940 0.759653690 0.431845820 N3 N 0.313372170 1.091585990 0.921906180 N4 N -0.383997050 1.125152780 -0.299058510 N5 N 0.310106310 0.902316500 0.392321970 N6 N 0.333086600 1.234249080 0.882382570 #END data_T2_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 -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 21.7454 _cell_length_b 9.2717 _cell_length_c 24.0655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170994930 0.234904650 0.118293770 C2 C 0.117953320 0.337149420 0.132129670 C3 C 0.120748360 0.487112390 0.132342080 C4 C 0.067213740 0.561080780 0.146113160 C5 C -0.006995430 0.730785330 0.165621610 C6 C 0.178188270 0.135475590 0.168599440 C7 C 0.231643090 0.115832800 0.199491380 C8 C 0.228779510 0.020146260 0.243943720 C9 C 0.248086770 -0.123260500 0.320067580 C10 C 0.148311010 0.139584820 0.070633440 C11 C 0.176629680 0.123443980 0.019143970 C12 C 0.148621410 0.031271700 -0.018806130 C13 C 0.121519750 -0.105642490 -0.094764310 C14 C 0.070780630 0.099640630 0.142405690 C15 C 0.063426670 0.263551900 0.145248940 C16 C 0.009833810 0.337405540 0.159028470 C17 C 0.012560300 0.487312200 0.159262900 C18 C 0.123661270 0.061877650 0.181718870 C19 C 0.120727310 -0.033875360 0.226178040 C20 C 0.174125990 -0.053622440 0.257093660 C21 C 0.093783940 0.065986880 0.083752810 C22 C 0.065714580 -0.026263470 0.045830600 C23 C 0.093968100 -0.042496790 -0.005656450 H1 H 0.213347330 0.292075170 0.108104210 H2 H 0.162859930 0.543945190 0.122204490 H3 H 0.273753480 0.172673860 0.189356640 H4 H 0.218738830 0.180294410 0.009012680 H5 H 0.083069070 0.790147910 0.143570240 H6 H 0.316599130 0.008255820 0.284962180 H7 H 0.200719250 0.024417380 -0.094815370 H8 H 0.028426610 0.042478490 0.152596760 H9 H -0.032277650 0.280559220 0.169155120 H10 H 0.078614700 -0.090713630 0.236307510 H11 H 0.023600840 -0.083093030 0.055963670 H12 H -0.075448300 0.576189150 0.181709990 H13 H 0.158082290 -0.205705980 0.323101500 H14 H 0.042202500 -0.189544010 -0.056675150 O1 O -0.032885560 0.844870450 0.172763830 O2 O 0.273842560 -0.182106130 0.358468490 O3 O 0.121637960 -0.160862930 -0.140345170 N1 N 0.054061800 0.707443790 0.150277700 N2 N 0.272500090 -0.023911510 0.282538730 N3 N 0.164118800 -0.008829010 -0.072691390 N4 N -0.031311270 0.592211270 0.170818620 N5 N 0.187126910 -0.139143430 0.303079960 N6 N 0.078745500 -0.124061060 -0.052150330 #END data_T2_00438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9285 _cell_length_b 17.1179 _cell_length_c 17.3371 _cell_angle_alpha 90.0 _cell_angle_beta 68.5776 _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 0.849836440 0.449504520 0.234504230 C2 C 0.868225320 0.424773560 0.315855460 C3 C 0.756660830 0.372187720 0.373125670 C4 C 0.796050580 0.357347920 0.443637180 C5 C 0.802816030 0.313489480 0.568006480 C6 C 0.833157820 0.538575930 0.237720450 C7 C 0.692083650 0.581706320 0.229286460 C8 C 0.701972460 0.662602680 0.234070010 C9 C 0.654306660 0.795422850 0.237125300 C10 C 1.031835080 0.431088020 0.166014760 C11 C 1.057824160 0.383812700 0.097306660 C12 C 1.234815180 0.374276090 0.041806330 C13 C 1.495552670 0.340190650 -0.066394740 C14 C 1.118453670 0.516669590 0.258027170 C15 C 1.014380360 0.461318170 0.328654150 C16 C 1.053959520 0.446524270 0.399160120 C17 C 0.942545460 0.393977450 0.456465650 C18 C 0.979313610 0.575120850 0.250519340 C19 C 0.989385400 0.656043550 0.255321330 C20 C 0.848467290 0.699232450 0.246898640 C21 C 1.177991140 0.467632850 0.178813610 C22 C 1.355124040 0.458149680 0.123341410 C23 C 1.381309820 0.410905550 0.054634700 H1 H 0.736309200 0.421118020 0.224565660 H2 H 0.643796540 0.343960750 0.363233230 H3 H 0.579211970 0.553479390 0.219400480 H4 H 0.944943490 0.355586050 0.087428180 H5 H 0.605693030 0.274699050 0.522214620 H6 H 0.469741930 0.715910280 0.219283450 H7 H 1.239894620 0.299134410 -0.058571360 H8 H 1.231976200 0.545054640 0.267971280 H9 H 1.166848690 0.474744390 0.409037250 H10 H 1.102267290 0.684263760 0.265204780 H11 H 1.467997010 0.486370560 0.133232170 H12 H 1.030587790 0.380939680 0.559422650 H13 H 0.894638380 0.822151550 0.256489620 H14 H 1.664789250 0.405376510 -0.021364270 O1 O 0.766102900 0.279155260 0.633145070 O2 O 0.587551640 0.858657160 0.235255000 O3 O 1.599094660 0.311242680 -0.129681340 N1 N 0.714460920 0.309239240 0.511759080 N2 N 0.587281140 0.721941680 0.228413530 N3 N 1.307660460 0.332117390 -0.031499870 N4 N 0.943297760 0.366457510 0.531798130 N5 N 0.816117400 0.779160030 0.248453120 N6 N 1.536497260 0.389335610 -0.011460400 #END data_T2_00439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4429 _cell_length_b 8.4448 _cell_length_c 28.1924 _cell_angle_alpha 90.0 _cell_angle_beta 108.1516 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.974267350 0.369893510 0.625441770 C2 C 0.857382750 0.380573060 0.576724040 C3 C 0.813670730 0.517152730 0.548731320 C4 C 0.705113720 0.502128510 0.505305390 C5 C 0.533046480 0.540600910 0.431898850 C6 C 0.915553840 0.299099020 0.664133670 C7 C 0.920749120 0.367165070 0.709655830 C8 C 0.861123710 0.283601290 0.739761950 C9 C 0.779380430 0.195576140 0.802061260 C10 C 1.071016190 0.245519820 0.616696290 C11 C 1.206915240 0.268553000 0.622311060 C12 C 1.278021100 0.139951720 0.612496050 C13 C 1.437551440 -0.031191740 0.601114380 C14 C 0.858942790 0.100121830 0.597995020 C15 C 0.794634760 0.233789860 0.561790290 C16 C 0.686032700 0.218576360 0.518353990 C17 C 0.642219860 0.355004090 0.490336900 C18 C 0.852805270 0.152314970 0.649199840 C19 C 0.793109590 0.068585700 0.679278100 C20 C 0.798229410 0.136476650 0.724793490 C21 C 1.008267680 0.098735650 0.601762400 C22 C 1.079276320 -0.030024690 0.591933590 C23 C 1.215127470 -0.007172440 0.597527590 H1 H 1.023002810 0.483908850 0.637040370 H2 H 0.862144500 0.630507910 0.560264730 H3 H 0.969213530 0.480526040 0.721187700 H4 H 1.255368700 0.381920780 0.633841330 H5 H 0.656667940 0.728138100 0.468800510 H6 H 0.882199740 0.412259450 0.807687260 H7 H 1.484734760 0.204670160 0.623709520 H8 H 0.810200040 -0.013888410 0.586394220 H9 H 0.637584360 0.105208150 0.506820150 H10 H 0.744652060 -0.044776860 0.667742780 H11 H 1.030807870 -0.143380870 0.580396900 H12 H 0.474249700 0.301417320 0.425385710 H13 H 0.699783820 -0.014463270 0.764273230 H14 H 1.302317070 -0.222051930 0.580295740 O1 O 0.455391500 0.602469920 0.395494290 O2 O 0.751626970 0.187575000 0.840602070 O3 O 1.543009300 -0.085071900 0.598953570 N1 N 0.637283290 0.611604060 0.469420980 N2 N 0.848225340 0.316146220 0.786407740 N3 N 1.411834770 0.121957440 0.614333710 N4 N 0.539038120 0.381783840 0.446039000 N5 N 0.749979300 0.086326380 0.763025640 N6 N 1.313588940 -0.107862730 0.590951540 #END data_T2_00440 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 19.1759 _cell_length_b 25.1374 _cell_length_c 12.706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.992627440 0.644074630 0.417034860 C2 C 1.054633080 0.615323600 0.467048830 C3 C 1.055410030 0.591417210 0.565840870 C4 C 1.117219950 0.567169790 0.597226660 C5 C 1.204657200 0.522575270 0.684596610 C6 C 1.018191800 0.700107850 0.390263690 C7 C 0.988325420 0.747511680 0.424487500 C8 C 1.019481440 0.794588590 0.391279820 C9 C 1.050339050 0.881621610 0.359430760 C10 C 0.979300690 0.616374900 0.311743360 C11 C 0.916742260 0.593353530 0.279962330 C12 C 0.915200140 0.569984480 0.180739370 C13 C 0.885711990 0.527000500 0.027055830 C14 C 1.101201040 0.643471640 0.297066070 C15 C 1.113708000 0.614995530 0.401773510 C16 C 1.175576390 0.590749810 0.433062390 C17 C 1.176432210 0.566840910 0.531799600 C18 C 1.077267160 0.699779830 0.324988080 C19 C 1.108493110 0.746844220 0.291707780 C20 C 1.078693920 0.794259860 0.325852780 C21 C 1.038376070 0.616046790 0.246467650 C22 C 1.036909310 0.592686190 0.147183380 C23 C 0.974412250 0.569655610 0.115312410 H1 H 0.946742750 0.644328980 0.467739810 H2 H 1.009781910 0.591667910 0.616245230 H3 H 0.942700550 0.747762570 0.474898570 H4 H 0.871121140 0.593604850 0.330381270 H5 H 1.105457560 0.533292550 0.751800620 H6 H 0.964174530 0.862000190 0.454101600 H7 H 0.813467240 0.537336730 0.149830240 H8 H 1.147088460 0.643216320 0.246366800 H9 H 1.221196630 0.590493520 0.382641860 H10 H 1.154116540 0.746588140 0.241293820 H11 H 1.082536470 0.592430800 0.096776980 H12 H 1.277197460 0.532338720 0.562035640 H13 H 1.135913590 0.861046750 0.264334600 H14 H 0.985206820 0.536383920 -0.039935810 O1 O 1.236593440 0.498039400 0.750910500 O2 O 1.051022560 0.929774970 0.359892030 O3 O 0.853082010 0.503345950 -0.039740470 N1 N 1.135745250 0.540239070 0.688635430 N2 N 1.003597210 0.847707580 0.410184280 N3 N 0.862622210 0.544038450 0.125561710 N4 N 1.228239540 0.539725330 0.586433050 N5 N 1.096091800 0.847193910 0.307982430 N6 N 0.955116820 0.543524630 0.023359610 #END data_T2_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 41.8411 _cell_length_b 14.5898 _cell_length_c 9.8796 _cell_angle_alpha 90.0 _cell_angle_beta 107.3204 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374043610 1.233396660 0.688471610 C2 C 0.340849860 1.184788080 0.675068250 C3 C 0.331572040 1.144192250 0.785205020 C4 C 0.300142840 1.103275550 0.751103330 C5 C 0.251809230 1.027878960 0.751137070 C6 C 0.389372120 1.184987430 0.585235320 C7 C 0.420903270 1.144546110 0.619819830 C8 C 0.430292460 1.103794630 0.510145290 C9 C 0.457291090 1.028716800 0.370710060 C10 C 0.364960920 1.330058580 0.629605930 C11 C 0.375954890 1.411597700 0.701518900 C12 C 0.364799740 1.492854710 0.629187550 C13 C 0.353880280 1.642954080 0.558674930 C14 C 0.334638490 1.232857860 0.431824250 C15 C 0.319409520 1.184495060 0.535426100 C16 C 0.287959500 1.143596060 0.501154380 C17 C 0.278652640 1.102981880 0.611136570 C18 C 0.367931660 1.184694250 0.445592250 C19 C 0.377290210 1.143949820 0.335766310 C20 C 0.408802250 1.103500690 0.370178170 C21 C 0.343520420 1.329765530 0.489962830 C22 C 0.332342120 1.411001300 0.417466890 C23 C 0.343309590 1.492561110 0.489221080 H1 H 0.390696610 1.233622020 0.796938870 H2 H 0.348130710 1.144428640 0.893051590 H3 H 0.437460990 1.144776020 0.727668190 H4 H 0.392511620 1.411819910 0.809369260 H5 H 0.291638110 1.045649970 0.937979320 H6 H 0.479758560 1.046425560 0.589695140 H7 H 0.385079780 1.608749500 0.761788130 H8 H 0.317984200 1.232627980 0.323359400 H9 H 0.271400860 1.143379640 0.393307640 H10 H 0.360730670 1.143727040 0.227921270 H11 H 0.315781700 1.410770780 0.309623390 H12 H 0.229307730 1.044797950 0.532018540 H13 H 0.417428610 1.045575010 0.183733280 H14 H 0.322749940 1.607897480 0.355825950 O1 O 0.231051580 0.986323780 0.789802770 O2 O 0.478136810 0.987352410 0.332351500 O3 O 0.353779200 1.725924780 0.558390830 N1 N 0.283322830 1.057604630 0.833020630 N2 N 0.459286140 1.058318410 0.507243890 N3 N 0.370733890 1.584305110 0.668200940 N4 N 0.249753420 1.057145950 0.614381300 N5 N 0.425716650 1.057859140 0.288604570 N6 N 0.337164330 1.583846100 0.449561490 #END data_T2_00442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.779 _cell_length_b 16.2314 _cell_length_c 17.2398 _cell_angle_alpha 90.0 _cell_angle_beta 133.6966 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.923451220 0.707196850 0.861590100 C2 C 0.899394610 0.617545260 0.824746260 C3 C 0.836455870 0.557679260 0.834912010 C4 C 0.824220240 0.479356300 0.796154970 C5 C 0.779523590 0.342850760 0.746003680 C6 C 1.074705890 0.721578670 0.938029490 C7 C 1.159221600 0.749200200 1.043481220 C8 C 1.294467190 0.758392170 1.100023520 C9 C 1.521938690 0.783407430 1.225740170 C10 C 0.857928760 0.760040020 0.762450640 C11 C 0.760130550 0.819976630 0.720243270 C12 C 0.713010440 0.861485700 0.629086840 C13 C 0.603904400 0.946141280 0.482208680 C14 C 1.013661910 0.674393510 0.774536080 C15 C 0.948478340 0.599697100 0.777380060 C16 C 0.936298640 0.521373490 0.738562820 C17 C 0.873417990 0.461466630 0.748678580 C18 C 1.123790090 0.703730320 0.890663120 C19 C 1.259065300 0.712893900 0.947130970 C20 C 1.343665410 0.740502370 1.052547330 C21 C 0.907012790 0.742191650 0.715084070 C22 C 0.859974000 0.783670560 0.623893780 C23 C 0.762208050 0.843596120 0.581610520 H1 H 0.885325460 0.721057520 0.898381820 H2 H 0.798539540 0.571470090 0.871485340 H3 H 1.121307590 0.762984970 1.080057650 H4 H 0.722219720 0.833754450 0.756823680 H5 H 0.724147780 0.398196280 0.820941280 H6 H 1.403827680 0.801535110 1.260137300 H7 H 0.563354260 0.950498330 0.579428140 H8 H 1.051787020 0.660527240 0.737745060 H9 H 0.974197410 0.507595230 0.701973260 H10 H 1.296966430 0.699109700 0.910544480 H11 H 0.897878900 0.769879660 0.587311580 H12 H 0.866841490 0.346308670 0.683240480 H13 H 1.546521860 0.749649400 1.122436330 H14 H 0.706050230 0.898611950 0.441728620 O1 O 0.741256050 0.272407580 0.731417200 O2 O 1.633967340 0.802175890 1.308267440 O3 O 0.530051450 0.997820260 0.414195690 N1 N 0.768242540 0.406813710 0.793426320 N2 N 1.404009160 0.784079810 1.204249180 N3 N 0.617877190 0.923435020 0.567546950 N4 N 0.845093350 0.378868640 0.719264350 N5 N 1.480860310 0.756134230 1.130087520 N6 N 0.694728030 0.895489510 0.493384920 #END data_T2_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 38.8603 _cell_length_b 27.2923 _cell_length_c 10.4702 _cell_angle_alpha 90.0 _cell_angle_beta 141.3216 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240290000 0.394098480 0.502270460 C2 C 0.198455430 0.435900370 0.388526860 C3 C 0.148213720 0.434544550 0.306800310 C4 C 0.115864970 0.476576750 0.208557820 C5 C 0.048341120 0.535206750 0.034405930 C6 C 0.249754700 0.384422840 0.387472030 C7 C 0.242651030 0.339772130 0.304829110 C8 C 0.253456180 0.338500090 0.205693540 C9 C 0.265580570 0.317210090 0.029924520 C10 C 0.294451650 0.414759930 0.710793900 C11 C 0.324918700 0.395629900 0.900010550 C12 C 0.373300310 0.419886790 1.072797260 C13 C 0.454773570 0.445714560 1.398884270 C14 C 0.272149090 0.471288980 0.472956010 C15 C 0.215790100 0.477899760 0.372577140 C16 C 0.183474610 0.519976960 0.274356150 C17 C 0.133239930 0.518673800 0.192571100 C18 C 0.267089410 0.426422500 0.371521870 C19 C 0.277912190 0.425205510 0.272384420 C20 C 0.270831080 0.380597190 0.189706190 C21 C 0.311786390 0.456759660 0.694843980 C22 C 0.360179660 0.481062740 0.867565730 C23 C 0.390675260 0.461983740 1.056810700 H1 H 0.226823670 0.361476350 0.514654350 H2 H 0.134831020 0.402108250 0.319140840 H3 H 0.229264200 0.307336630 0.317155280 H4 H 0.311527060 0.363195200 0.912319600 H5 H 0.040710150 0.465495360 0.095889640 H6 H 0.239598910 0.265917740 0.091805870 H7 H 0.412793660 0.383569880 1.345065810 H8 H 0.285611860 0.503912340 0.460562110 H9 H 0.196867030 0.552413840 0.262060000 H10 H 0.291300560 0.457643160 0.260074130 H11 H 0.373563380 0.513501090 0.855238250 H12 H 0.091104470 0.587594060 0.049521010 H13 H 0.289994470 0.388016050 0.045440460 H14 H 0.463188650 0.505668040 1.298697120 O1 O 0.006254790 0.555960560 -0.057351820 O2 O 0.267488460 0.293827310 -0.062693530 O3 O 0.494963300 0.448358980 1.583374140 N1 N 0.064638550 0.487601440 0.112022980 N2 N 0.250668650 0.300921040 0.108177090 N3 N 0.412680410 0.410961580 1.280451440 N4 N 0.091779660 0.553360420 0.087050530 N5 N 0.277809430 0.366680100 0.083203350 N6 N 0.439821300 0.476720740 1.255478250 #END data_T2_00444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4702 _cell_length_b 14.0379 _cell_length_c 21.1666 _cell_angle_alpha 90.0 _cell_angle_beta 56.2647 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346702280 0.480892980 0.329118430 C2 C 0.288753240 0.564606830 0.384605710 C3 C 0.237063540 0.560694340 0.462142930 C4 C 0.188909850 0.645090770 0.503004100 C5 C 0.098464050 0.762297200 0.594438360 C6 C 0.271789580 0.474739310 0.291507140 C7 C 0.205814400 0.395245750 0.290751800 C8 C 0.143386850 0.404043750 0.253295710 C9 C 0.026617460 0.381727830 0.200186850 C10 C 0.483913340 0.510770120 0.266593090 C11 C 0.596302600 0.461593940 0.244910790 C12 C 0.712281400 0.500720330 0.186528270 C13 C 0.924776920 0.534381490 0.094800960 C14 C 0.353036140 0.637999340 0.263833250 C15 C 0.292199680 0.650088500 0.349083850 C16 C 0.244073870 0.734575540 0.389886920 C17 C 0.192364350 0.730771190 0.467399680 C18 C 0.275235830 0.560221520 0.255985110 C19 C 0.212824700 0.569128880 0.218495160 C20 C 0.146840980 0.489724300 0.217691270 C21 C 0.487359750 0.596252450 0.231071040 C22 C 0.603312660 0.635476000 0.172654530 C23 C 0.715735970 0.586400540 0.150923890 H1 H 0.344022370 0.414496990 0.356712100 H2 H 0.234415930 0.494675270 0.489571580 H3 H 0.203158050 0.329228840 0.318185460 H4 H 0.593635790 0.395579310 0.272350200 H5 H 0.114700450 0.620902500 0.620893860 H6 H 0.048936240 0.272487290 0.259948970 H7 H 0.871189000 0.412253930 0.163484980 H8 H 0.355710160 0.704397990 0.236244270 H9 H 0.246749460 0.800593280 0.362448350 H10 H 0.215491680 0.635148710 0.191061480 H11 H 0.605969100 0.701497980 0.145226290 H12 H 0.124719560 0.869410830 0.517626650 H13 H 0.058957240 0.520994790 0.156680100 H14 H 0.881207910 0.660761360 0.060216560 O1 O 0.047563390 0.803364810 0.654762270 O2 O -0.038800130 0.345741190 0.180677180 O3 O 1.041171540 0.529321590 0.053986060 N1 N 0.131897610 0.666236680 0.579438000 N2 N 0.070366950 0.340338330 0.241824580 N3 N 0.839482960 0.471057660 0.151578060 N4 N 0.137293890 0.800076370 0.523821000 N5 N 0.075762430 0.474178240 0.186207950 N6 N 0.844878820 0.604897730 0.095961310 #END data_T2_00445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5148 _cell_length_b 12.5207 _cell_length_c 12.0336 _cell_angle_alpha 90.0 _cell_angle_beta 86.86 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782200650 0.005849240 0.859213360 C2 C 0.731850830 -0.023979950 0.965150390 C3 C 0.733408890 -0.121730210 1.020057580 C4 C 0.682818140 -0.133143330 1.115610560 C5 C 0.612200700 -0.191914340 1.274211110 C6 C 0.721561170 0.040400200 0.774542990 C7 C 0.714456040 -0.003213190 0.669141120 C8 C 0.655206760 0.039532240 0.604348420 C9 C 0.568620690 0.080719980 0.467026360 C10 C 0.829763170 0.106204240 0.887389180 C11 C 0.913639870 0.117906410 0.876916820 C12 C 0.945394360 0.215975870 0.907085370 C13 C 1.026763780 0.359266990 0.945029170 C14 C 0.689437120 0.159494480 0.931506480 C15 C 0.681378190 0.059618720 1.004485010 C16 C 0.630740710 0.048320440 1.100069680 C17 C 0.632228190 -0.049350310 1.155036720 C18 C 0.671088110 0.123999320 0.813877840 C19 C 0.611786750 0.166839120 0.749154250 C20 C 0.604616500 0.123325310 0.643774500 C21 C 0.779290150 0.189803440 0.926724190 C22 C 0.810971040 0.287957730 0.956929290 C23 C 0.894804560 0.299768750 0.946511430 H1 H 0.821403470 -0.059087790 0.828662700 H2 H 0.772396470 -0.186287210 0.989679860 H3 H 0.753439240 -0.067775820 0.638766340 H4 H 0.952617840 0.053337170 0.846545050 H5 H 0.696013430 -0.290228000 1.185023320 H6 H 0.656121650 -0.040623190 0.446039580 H7 H 1.075545570 0.214371670 0.883674190 H8 H 0.650231360 0.224426750 0.962061690 H9 H 0.591767280 0.112890980 1.130449600 H10 H 0.572809000 0.231404170 0.779536990 H11 H 0.771987940 0.352516460 0.987314540 H12 H 0.549281700 -0.047194210 1.299375380 H13 H 0.509390790 0.202412330 0.560390040 H14 H 0.928813610 0.457406430 0.998024010 O1 O 0.587172270 -0.247506090 1.350909550 O2 O 0.534783730 0.080342160 0.380298590 O3 O 1.085668060 0.415254410 0.955115410 N1 N 0.669479970 -0.217907060 1.188996390 N2 N 0.632157800 0.015559470 0.497767490 N3 N 1.024476910 0.254087610 0.907089290 N4 N 0.590454440 -0.087015590 1.250583200 N5 N 0.553131820 0.146450510 0.559354500 N6 N 0.945451060 0.384978900 0.968676530 #END data_T2_00446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.1568 _cell_length_b 11.9822 _cell_length_c 29.8824 _cell_angle_alpha 90.0 _cell_angle_beta 136.7846 _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 0.051330320 0.184985800 0.173694480 C2 C 0.025268390 0.307732820 0.161553670 C3 C 0.048785950 0.383055280 0.208020700 C4 C 0.018338360 0.491557320 0.187152970 C5 C -0.014309860 0.677325040 0.178035440 C6 C -0.030626220 0.117800100 0.125554810 C7 C -0.054126570 0.033386420 0.141744930 C8 C -0.131597180 -0.017888730 0.090592530 C9 C -0.251017550 -0.127000060 0.025585950 C10 C 0.093706550 0.169768350 0.152046470 C11 C 0.174761950 0.129095840 0.190519680 C12 C 0.201874640 0.121581860 0.161658020 C13 C 0.275473490 0.093242190 0.137791960 C14 C -0.044673380 0.243981540 0.053886770 C15 C -0.026967280 0.339832280 0.096366160 C16 C -0.057468380 0.448350120 0.075420640 C17 C -0.034018710 0.523731470 0.121813920 C18 C -0.082862320 0.149899790 0.060366870 C19 C -0.160382010 0.098682170 0.009143520 C20 C -0.183954570 0.014285430 0.025253290 C21 C 0.041470500 0.201868150 0.086858520 C22 C 0.068506960 0.194391080 0.057918970 C23 C 0.149517710 0.153755900 0.096319110 H1 H 0.091903260 0.160055930 0.224328760 H2 H 0.089134570 0.358261150 0.258366080 H3 H -0.013781160 0.008597900 0.192090640 H4 H 0.215103450 0.104313550 0.240865730 H5 H 0.063110380 0.591556290 0.267362000 H6 H -0.153591870 -0.144812980 0.127793710 H7 H 0.328410850 0.056846030 0.230522140 H8 H -0.085247840 0.268917810 0.003253170 H9 H -0.097803790 0.473138150 0.025076400 H10 H -0.200720610 0.123475670 -0.041200430 H11 H 0.028164200 0.219190270 0.007575170 H12 H -0.088746650 0.684874660 0.077852050 H13 H -0.305448550 -0.051496820 -0.061716600 H14 H 0.176553030 0.150162150 0.041011620 O1 O -0.017882500 0.771028380 0.191041600 O2 O -0.302501790 -0.196152770 0.007727260 O3 O 0.330578960 0.068726890 0.142656750 N1 N 0.029124810 0.585704070 0.219839620 N2 N -0.173581080 -0.103074430 0.089290060 N3 N 0.277265140 0.085520560 0.185374080 N4 N -0.052661090 0.635962650 0.117774790 N5 N -0.255367350 -0.052815440 -0.012774830 N6 N 0.195479020 0.135779690 0.083309140 #END data_T2_00447 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 19.2661 _cell_length_b 19.2661 _cell_length_c 19.2661 _cell_angle_alpha 115.4456 _cell_angle_beta 115.4456 _cell_angle_gamma 115.4456 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156093800 0.805618530 0.942323570 C2 C 0.216863010 0.773140330 0.957305340 C3 C 0.210189710 0.715513050 0.983962440 C4 C 0.272144960 0.693867190 0.993887760 C5 C 0.356549440 0.638226850 1.019537140 C6 C 0.252663030 0.937777540 1.028888360 C7 C 0.276112460 1.018625350 1.115764950 C8 C 0.368187600 1.135480710 1.185911240 C9 C 0.508163230 1.335438140 1.322684420 C10 C 0.082223810 0.749705850 0.820384190 C11 C -0.037645540 0.672378620 0.731926920 C12 C -0.088924670 0.631013390 0.626695350 C13 C -0.213522710 0.538955520 0.439790980 C14 C 0.278171640 0.869639500 0.912526580 C15 C 0.283285570 0.807974230 0.941092650 C16 C 0.345302130 0.786369730 0.950983760 C17 C 0.338721910 0.728781990 0.977637320 C18 C 0.319086180 0.972611800 1.012675760 C19 C 0.411226360 1.089482680 1.082785960 C20 C 0.434764990 1.170395890 1.169661150 C21 C 0.148646850 0.784539940 0.804171390 C22 C 0.097467780 0.743235820 0.698948340 C23 C -0.022347940 0.665928080 0.610444880 H1 H 0.104502440 0.778561010 0.954918380 H2 H 0.158880490 0.688603580 0.996471810 H3 H 0.224809340 0.991717380 1.128280630 H4 H -0.088941360 0.645472810 0.744450270 H5 H 0.248216670 0.604440750 1.035317830 H6 H 0.387011390 1.242737550 1.312841670 H7 H -0.273685700 0.513544370 0.504555820 H8 H 0.329766820 0.896695940 0.899935250 H9 H 0.396590420 0.813264830 0.938450720 H10 H 0.462520660 1.116379320 1.070259140 H11 H 0.148769620 0.770135180 0.686429430 H12 H 0.441317230 0.705708030 0.988185180 H13 H 0.580110870 1.344005410 1.265707960 H14 H -0.080584570 0.614813720 0.457424010 O1 O 0.384777180 0.597859630 1.038188270 O2 O 0.567065640 1.436218210 1.402687880 O3 O -0.300715890 0.478461840 0.341056430 N1 N 0.284510140 0.639592840 1.018983060 N2 N 0.414347760 1.236648810 1.278586060 N3 N -0.203649150 0.554604320 0.522543860 N4 N 0.388508600 0.694132530 0.993598520 N5 N 0.518346830 1.291188760 1.253202100 N6 N -0.099650280 0.609144000 0.497159520 #END data_T2_00448 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 44.3997 _cell_length_b 19.3218 _cell_length_c 12.442 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212032030 0.626496100 0.415100580 C2 C 0.220388360 0.550735260 0.434695420 C3 C 0.249034100 0.522180200 0.424864290 C4 C 0.251998400 0.451847310 0.446323580 C5 C 0.268681920 0.340273230 0.472245960 C6 C 0.187205140 0.625920680 0.329861700 C7 C 0.187943320 0.660593470 0.231849350 C8 C 0.162992420 0.653507630 0.165116800 C9 C 0.128157470 0.658665150 0.028290420 C10 C 0.197251100 0.652022040 0.518839850 C11 C 0.206443860 0.708623890 0.579751100 C12 C 0.189951500 0.723468460 0.671984040 C13 C 0.170728580 0.769097740 0.828545930 C14 C 0.166332300 0.552189180 0.470787740 C15 C 0.195523050 0.510304900 0.464994910 C16 C 0.198454810 0.439939330 0.486497460 C17 C 0.227075290 0.411322940 0.476693570 C18 C 0.162339690 0.585490010 0.360161230 C19 C 0.137363540 0.578351610 0.293483210 C20 C 0.138069250 0.612983110 0.195486530 C21 C 0.172385640 0.611591340 0.549139570 C22 C 0.155864330 0.626382510 0.641384370 C23 C 0.165028460 0.682944230 0.702354010 H1 H 0.231346510 0.657898130 0.391564960 H2 H 0.268237250 0.553409520 0.401472970 H3 H 0.207147410 0.691818480 0.208453990 H4 H 0.225649020 0.739843980 0.556350660 H5 H 0.298107860 0.420088560 0.425729310 H6 H 0.169456130 0.711582950 0.019292120 H7 H 0.208434610 0.812669850 0.751929770 H8 H 0.147018890 0.520783170 0.494321910 H9 H 0.179250720 0.408718840 0.509907450 H10 H 0.118160350 0.547126920 0.316889180 H11 H 0.136662080 0.595153040 0.664784960 H12 H 0.225820710 0.302551190 0.513814520 H13 H 0.097168550 0.594046870 0.107377740 H14 H 0.136147010 0.695133290 0.840013770 O1 O 0.284776770 0.289847800 0.478175800 O2 O 0.115799710 0.672713040 -0.055646460 O3 O 0.166997870 0.805477630 0.906629060 N1 N 0.276727000 0.407708960 0.444327770 N2 N 0.156389770 0.680360580 0.064145280 N3 N 0.192843780 0.774928290 0.749421880 N4 N 0.237795110 0.344406670 0.491768180 N5 N 0.117457920 0.617057920 0.111585290 N6 N 0.153911920 0.711625640 0.796862270 #END data_T2_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 21.4048 _cell_length_b 12.4695 _cell_length_c 19.5667 _cell_angle_alpha 90.0 _cell_angle_beta 91.7106 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178458640 0.338824430 0.121341770 C2 C 0.149071590 0.235299390 0.093428030 C3 C 0.170511780 0.175073020 0.039022330 C4 C 0.137123110 0.082932020 0.021373140 C5 C 0.099430550 -0.073184380 -0.027260490 C6 C 0.126763960 0.423530970 0.118019990 C7 C 0.129437810 0.521614840 0.084288590 C8 C 0.077281420 0.587820890 0.087326020 C9 C 0.004958890 0.723939030 0.076878130 C10 C 0.192840260 0.318825300 0.197323480 C11 C 0.251078100 0.328825080 0.230267450 C12 C 0.254500160 0.306916930 0.299993940 C13 C 0.284753060 0.280406130 0.412625720 C14 C 0.080914160 0.282067260 0.186764090 C15 C 0.095997570 0.204417890 0.129024500 C16 C 0.062552130 0.112255700 0.111430150 C17 C 0.083925710 0.051978650 0.057052360 C18 C 0.073689550 0.392649290 0.153616580 C19 C 0.021477020 0.458796680 0.156697090 C20 C 0.024083800 0.556867610 0.123005170 C21 C 0.139765870 0.287943480 0.232920150 C22 C 0.143117850 0.266007480 0.302675490 C23 C 0.201302910 0.275963660 0.335673120 H1 H 0.219682960 0.362809120 0.093690740 H2 H 0.211505050 0.198922780 0.011537300 H3 H 0.170429080 0.545461410 0.056798990 H4 H 0.292066950 0.352668310 0.202772450 H5 H 0.179134970 0.004120070 -0.063680770 H6 H 0.092648620 0.733892940 0.031664420 H7 H 0.348799010 0.327815370 0.339031830 H8 H 0.039688730 0.258077890 0.214411630 H9 H 0.021566380 0.088404680 0.138927800 H10 H -0.019510720 0.434942580 0.184190260 H11 H 0.102127530 0.242150550 0.330163360 H12 H 0.024840730 -0.085657460 0.039803410 H13 H -0.061645370 0.644117090 0.135149800 H14 H 0.194504380 0.238040080 0.442516370 O1 O 0.093304200 -0.150850440 -0.063969070 O2 O -0.020286910 0.807663080 0.061267610 O3 O 0.316150260 0.274294340 0.464970750 N1 N 0.145330660 0.006099860 -0.029073790 N2 N 0.064428920 0.688712590 0.060102460 N3 N 0.304023140 0.308908200 0.347612040 N4 N 0.062232100 -0.042251790 0.026660060 N5 N -0.018669880 0.640360750 0.115835940 N6 N 0.220924390 0.260556150 0.403345720 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.001 _cell_length_b 12.5241 _cell_length_c 21.5247 _cell_angle_alpha 90.0 _cell_angle_beta 57.8 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342688550 0.490698770 0.581318090 C2 C 0.286847850 0.530035190 0.592675130 C3 C 0.239709380 0.562294940 0.659055140 C4 C 0.192779280 0.595564590 0.657915760 C5 C 0.106065600 0.656507580 0.685297190 C6 C 0.352935400 0.380011980 0.546366160 C7 C 0.361372600 0.286087200 0.573803110 C8 C 0.370036610 0.193149960 0.533706730 C9 C 0.385930280 0.021184170 0.489188840 C10 C 0.388557890 0.563290910 0.522745820 C11 C 0.426932160 0.623508040 0.530332480 C12 C 0.465536580 0.684756220 0.470384350 C13 C 0.536685560 0.797358100 0.389229680 C14 C 0.343084550 0.492496710 0.461168090 C15 C 0.287063420 0.531013450 0.527301320 C16 C 0.240147730 0.564284920 0.526076190 C17 C 0.192995340 0.596545200 0.592389980 C18 C 0.353150900 0.380990110 0.480991980 C19 C 0.361810860 0.288077290 0.440822850 C20 C 0.370252600 0.194130260 0.468180860 C21 C 0.388773400 0.564269210 0.457371570 C22 C 0.427370420 0.625497850 0.397352950 C23 C 0.465752690 0.685736850 0.404858680 H1 H 0.342519190 0.489939220 0.632098060 H2 H 0.239547830 0.561546600 0.709540530 H3 H 0.361206700 0.285336940 0.624291490 H4 H 0.426761240 0.622755180 0.580824350 H5 H 0.125764100 0.641152570 0.766460110 H6 H 0.381986710 0.059514770 0.586918470 H7 H 0.519989920 0.770113390 0.495414900 H8 H 0.343250020 0.493256880 0.410390800 H9 H 0.240318810 0.565047990 0.475584330 H10 H 0.361977670 0.288838450 0.390333890 H11 H 0.427532390 0.626255930 0.346867270 H12 H 0.126390610 0.643996630 0.576408650 H13 H 0.382614550 0.062358460 0.396866000 H14 H 0.520617240 0.772955620 0.305362740 O1 O 0.058119850 0.689891810 0.718510780 O2 O 0.394658060 -0.074048230 0.482690000 O3 O 0.575910230 0.859284250 0.362510420 N1 N 0.139922330 0.632060950 0.712904870 N2 N 0.379581240 0.088002280 0.544969660 N3 N 0.508678120 0.752656270 0.459371130 N4 N 0.140259880 0.633592770 0.610548320 N5 N 0.379918420 0.089533850 0.442613290 N6 N 0.509015370 0.754188130 0.357014620 #END data_T2_00451 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 12.8896 _cell_length_b 11.365 _cell_length_c 20.3405 _cell_angle_alpha 90.0 _cell_angle_beta 57.1161 _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 0.689141450 0.839577200 0.565277360 C2 C 0.596149850 0.790426670 0.547748770 C3 C 0.474978480 0.828549020 0.581067910 C4 C 0.404853010 0.772285150 0.557268670 C5 C 0.253126170 0.709635210 0.538295130 C6 C 0.731914990 0.734935570 0.592023330 C7 C 0.724914230 0.726377700 0.662586560 C8 C 0.768997800 0.623429340 0.676033300 C9 C 0.828059500 0.474634800 0.725791870 C10 C 0.801512210 0.878550760 0.486546940 C11 C 0.852999550 0.990761600 0.468411560 C12 C 0.955576900 1.008613550 0.393137410 C13 C 1.122589430 1.082768000 0.279152190 C14 C 0.780014960 0.671659460 0.463638870 C15 C 0.645594440 0.699062530 0.492447120 C16 C 0.575555090 0.642702140 0.468577020 C17 C 0.454412530 0.680708650 0.501838430 C18 C 0.781359770 0.643570720 0.536721420 C19 C 0.825491670 0.540528850 0.550094490 C20 C 0.818557270 0.531852390 0.620603130 C21 C 0.850957040 0.787185960 0.431244890 C22 C 0.953576430 0.804913630 0.355920240 C23 C 1.005136390 0.917037290 0.337707260 H1 H 0.650731810 0.910542610 0.608233230 H2 H 0.436801880 0.899118250 0.623772150 H3 H 0.686728850 0.796942840 0.705293670 H4 H 0.814804010 1.061321800 0.511122200 H5 H 0.221938330 0.846327010 0.616664940 H6 H 0.748302890 0.631188970 0.788314990 H7 H 1.017918210 1.187933570 0.379416530 H8 H 0.818416710 0.600691930 0.420684420 H9 H 0.613750740 0.572148770 0.425861350 H10 H 0.863678730 0.469971450 0.507381650 H11 H 0.991753780 0.734350980 0.313211000 H12 H 0.365680880 0.580717530 0.455894680 H13 H 0.892048210 0.365579990 0.627544240 H14 H 1.161662520 0.922323230 0.218646680 O1 O 0.155653560 0.700323750 0.543122330 O2 O 0.847012310 0.417760240 0.768568920 O3 O 1.201121930 1.149009210 0.231506580 N1 N 0.283591140 0.787775210 0.578157260 N2 N 0.775928820 0.586530830 0.738721210 N3 N 1.028145010 1.107289260 0.356253410 N4 N 0.361007150 0.644725400 0.491570740 N5 N 0.853344150 0.443480550 0.652134930 N6 N 1.105560560 0.964239100 0.269666860 #END data_T2_00452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3345 _cell_length_b 32.2735 _cell_length_c 20.4467 _cell_angle_alpha 90.0 _cell_angle_beta 145.3713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450011870 1.150836880 0.995660020 C2 C 0.277746030 1.163210280 0.951722080 C3 C 0.191254020 1.202023000 0.909795790 C4 C 0.035343740 1.207084480 0.873744250 C5 C -0.222082730 1.231166030 0.804661930 C6 C 0.600885780 1.134877720 1.118381590 C7 C 0.786170330 1.149865080 1.216631760 C8 C 0.902096970 1.131092250 1.320782290 C9 C 1.146351380 1.111184220 1.510436950 C10 C 0.386956330 1.113345950 0.924012060 C11 C 0.392286150 1.110235140 0.858791120 C12 C 0.328199910 1.073361830 0.799423920 C13 C 0.240213620 1.020048620 0.687286810 C14 C 0.326538320 1.090773390 1.006113370 C15 C 0.210564130 1.130529630 0.957409780 C16 C 0.054596750 1.135546260 0.921365230 C17 C -0.031994490 1.174327840 0.879445080 C18 C 0.533703530 1.102196880 1.124069460 C19 C 0.649511310 1.083387670 1.228201180 C20 C 0.834758940 1.098335600 1.326483450 C21 C 0.319773790 1.080665080 0.929699720 C22 C 0.255628260 1.043758130 0.870360750 C23 C 0.260861840 1.040605250 0.805124710 H1 H 0.502191530 1.176222270 0.991241660 H2 H 0.243136320 1.227260010 0.905395820 H3 H 0.838048670 1.175104220 1.212233480 H4 H 0.444160570 1.135476810 0.854395250 H5 H -0.072855450 1.269344070 0.812973480 H6 H 1.179954970 1.159497600 1.459110180 H7 H 0.350348390 1.076069020 0.705502940 H8 H 0.274351700 1.065389850 1.010530740 H9 H 0.002707590 1.110304320 0.925750100 H10 H 0.597618360 1.058147840 1.232587800 H11 H 0.203732290 1.018520670 0.874750310 H12 H -0.268163920 1.174336530 0.829508330 H13 H 0.984649000 1.064489380 1.475645530 H14 H 0.155043720 0.981061050 0.722039820 O1 O -0.345649260 1.253509240 0.764938020 O2 O 1.299840770 1.109229790 1.613593450 O3 O 0.210186300 0.999654620 0.623770870 N1 N -0.081814020 1.240893740 0.828388310 N2 N 1.090038720 1.138148850 1.432777920 N3 N 0.314097020 1.060106550 0.727897390 N4 N -0.187001730 1.189725240 0.837293430 N5 N 0.984850790 1.086980490 1.441683300 N6 N 0.208908660 1.008938110 0.736802440 #END data_T2_00453 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 18.659 _cell_length_b 11.8247 _cell_length_c 15.939 _cell_angle_alpha 90.0 _cell_angle_beta 41.4155 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227290280 0.133165590 0.779333140 C2 C 0.340869850 0.160514870 0.712215830 C3 C 0.411719300 0.084562570 0.687954230 C4 C 0.511905360 0.126170460 0.625415710 C5 C 0.683999500 0.151640000 0.526726090 C6 C 0.150259060 0.214654100 0.891652320 C7 C 0.060799960 0.184236370 1.018313410 C8 C 0.000637960 0.271390230 1.106724860 C9 C -0.123198150 0.380911730 1.286608500 C10 C 0.226415570 0.167365260 0.687547130 C11 C 0.201036020 0.097173530 0.642547860 C12 C 0.204978340 0.144540270 0.559250140 C13 C 0.199458910 0.180629810 0.422223380 C14 C 0.279453640 0.342336140 0.711231720 C15 C 0.369251820 0.274324790 0.675161800 C16 C 0.469452280 0.316067070 0.612581280 C17 C 0.540353400 0.240244940 0.588275440 C18 C 0.178641230 0.328464790 0.854598180 C19 C 0.118533750 0.415743250 0.942939570 C20 C 0.029085950 0.385465020 1.069584860 C21 C 0.254797840 0.281175980 0.650492780 C22 C 0.258769310 0.328679190 0.567174720 C23 C 0.233426270 0.258614520 0.522109930 H1 H 0.205247570 0.044764130 0.808114020 H2 H 0.389797870 -0.003335080 0.716563840 H3 H 0.038883090 0.096338550 1.046924640 H4 H 0.179124120 0.009275590 0.671161440 H5 H 0.606356710 -0.006515460 0.599052910 H6 H -0.132640980 0.203383570 1.294725230 H7 H 0.162777170 0.020020260 0.503365900 H8 H 0.301502010 0.430736780 0.682449630 H9 H 0.491370880 0.403962000 0.583956110 H10 H 0.140456790 0.503638050 0.914316030 H11 H 0.280696790 0.416574180 0.538554050 H12 H 0.688867780 0.324347210 0.491331060 H13 H -0.050131900 0.534246690 1.187003910 H14 H 0.245285980 0.350883810 0.395646150 O1 O 0.771180710 0.134207300 0.482481140 O2 O -0.199451100 0.409896230 1.396198440 O3 O 0.188574570 0.169057020 0.356790290 N1 N 0.599918330 0.074911630 0.587120770 N2 N -0.091320690 0.271247880 1.237845020 N3 N 0.184974670 0.099742660 0.497654200 N4 N 0.644356410 0.253105140 0.529104670 N5 N -0.046882280 0.449441470 1.179829130 N6 N 0.229413230 0.277936350 0.439637910 #END data_T2_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 19.489 _cell_length_b 12.4714 _cell_length_c 60.2576 _cell_angle_alpha 90.0 _cell_angle_beta 158.4566 _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 0.159100270 0.502053520 0.660361790 C2 C 0.251605520 0.507902650 0.711043630 C3 C 0.438233380 0.485969340 0.771833160 C4 C 0.495584680 0.495968650 0.811048680 C5 C 0.657875440 0.500459130 0.892846490 C6 C -0.005258940 0.424487640 0.613302950 C7 C -0.034658200 0.332386090 0.591892100 C8 C -0.193391780 0.272211610 0.548884790 C9 C -0.429894660 0.147207150 0.478935060 C10 C 0.073627440 0.612651040 0.630473440 C11 C 0.110617750 0.678782990 0.623522860 C12 C 0.018304030 0.776882620 0.594984590 C13 C -0.095606950 0.943989680 0.551742010 C14 C -0.070962700 0.558888760 0.621954740 C15 C 0.126427800 0.538826830 0.690146220 C16 C 0.183605570 0.548873190 0.729325180 C17 C 0.370116040 0.526964770 0.790102720 C18 C -0.130437450 0.455411860 0.592405420 C19 C -0.289288380 0.395290600 0.549383810 C20 C -0.318860790 0.303207470 0.527938770 C21 C -0.051551030 0.643575430 0.609575950 C22 C -0.144011210 0.741686940 0.581014740 C23 C -0.107164410 0.807878730 0.574038650 H1 H 0.256335320 0.478032240 0.676595470 H2 H 0.534905150 0.462096310 0.787969960 H3 H 0.062020790 0.308508160 0.608032240 H4 H 0.207304820 0.654899010 0.639666730 H5 H 0.787964650 0.458046480 0.901954870 H6 H -0.207901250 0.134649780 0.523013490 H7 H 0.098174980 0.864104490 0.589682840 H8 H -0.168189380 0.582907700 0.605724640 H9 H 0.086926710 0.572766270 0.713183910 H10 H -0.385960230 0.419178830 0.533245760 H11 H -0.240675910 0.765568880 0.564880110 H12 H 0.424054490 0.547947710 0.841203120 H13 H -0.571814570 0.224551740 0.462260430 H14 H -0.265738580 0.954004790 0.528929850 O1 O 0.782141710 0.494380670 0.943801460 O2 O -0.525873870 0.069627980 0.446081750 O3 O -0.123843920 1.027721240 0.533654990 N1 N 0.667692750 0.480573270 0.873047960 N2 N -0.263812330 0.178064060 0.518597870 N3 N 0.022441140 0.860367100 0.580942220 N4 N 0.471700590 0.528991750 0.840328660 N5 N -0.459804050 0.226482080 0.485878800 N6 N -0.173550650 0.908785500 0.548223140 #END data_T2_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 10.2945 _cell_length_b 20.4417 _cell_length_c 17.2604 _cell_angle_alpha 90.0 _cell_angle_beta 44.1952 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.980623400 0.210152320 0.311156250 C2 C 1.130022030 0.202578790 0.309844360 C3 C 1.108364870 0.170458130 0.389628450 C4 C 1.261747650 0.168915420 0.373295620 C5 C 1.468403600 0.152728560 0.385130850 C6 C 0.960956640 0.283675220 0.305229000 C7 C 0.797107640 0.319764970 0.381141210 C8 C 0.808268610 0.386445030 0.360926170 C9 C 0.752447130 0.496159030 0.365588760 C10 C 1.063855820 0.181399910 0.201422510 C11 C 0.986568280 0.131474480 0.190051450 C12 C 1.084318140 0.112114960 0.082534140 C13 C 1.188310380 0.063032790 -0.073927250 C14 C 1.292038230 0.264556270 0.140117800 C15 C 1.299463050 0.232180050 0.216782070 C16 C 1.453030670 0.230670970 0.200327470 C17 C 1.431582650 0.198585440 0.280016950 C18 C 1.130398710 0.313276730 0.212166210 C19 C 1.141777220 0.379978380 0.191838300 C20 C 0.978103810 0.416115290 0.267647490 C21 C 1.233298140 0.211001330 0.108359580 C22 C 1.331235740 0.191687720 0.000749690 C23 C 1.254152770 0.141784900 -0.010744370 H1 H 0.849013190 0.187159640 0.383443430 H2 H 0.977505000 0.147592740 0.461493890 H3 H 0.666250240 0.296900750 0.453011460 H4 H 0.855713300 0.108611820 0.261927490 H5 H 1.194049010 0.116850730 0.506925580 H6 H 0.538585500 0.431260710 0.489028460 H7 H 0.937638820 0.034727770 0.086659440 H8 H 1.423652350 0.287548710 0.067834040 H9 H 1.583892900 0.253527970 0.128447450 H10 H 1.272641830 0.402836550 0.119963020 H11 H 1.462102510 0.214547730 -0.071119920 H12 H 1.686640030 0.202906000 0.236379490 H13 H 1.031175320 0.517316170 0.218481130 H14 H 1.430228150 0.120784070 -0.183886900 O1 O 1.535631880 0.135597120 0.417422200 O2 O 0.674720130 0.548552170 0.393907980 O3 O 1.198861150 0.027727940 -0.134574430 N1 N 1.288054270 0.141706660 0.435064830 N2 N 0.674948270 0.435803170 0.418332730 N3 N 1.048185440 0.064908070 0.041964050 N4 N 1.553350180 0.188053610 0.289356020 N5 N 0.940244440 0.482150270 0.272624290 N6 N 1.313482010 0.111255040 -0.103744730 #END data_T2_00456 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 16.0599 _cell_length_b 16.0599 _cell_length_c 16.0599 _cell_angle_alpha 104.9716 _cell_angle_beta 104.9716 _cell_angle_gamma 104.9716 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836498190 0.585491910 0.181247120 C2 C 0.802214430 0.621584830 0.258884040 C3 C 0.845600050 0.706172710 0.330180210 C4 C 0.803167170 0.726341670 0.394338730 C5 C 0.762330950 0.791686970 0.515883130 C6 C 0.844247270 0.493379620 0.184632110 C7 C 0.922990010 0.470142120 0.193491650 C8 C 0.915916570 0.382459110 0.195188810 C9 C 0.940333190 0.248761980 0.201446440 C10 C 0.758604080 0.563122070 0.091503410 C11 C 0.765324980 0.598555890 0.022074680 C12 C 0.686211620 0.569565180 -0.054530380 C13 C 0.577670640 0.544193930 -0.192783710 C14 C 0.683799300 0.470857490 0.168507460 C15 C 0.719130780 0.559212020 0.251952190 C16 C 0.676596880 0.579298280 0.316080160 C17 C 0.719890350 0.663823910 0.387390790 C18 C 0.761163170 0.431006410 0.177700350 C19 C 0.753985050 0.343266490 0.179391610 C20 C 0.832639710 0.319941120 0.188241050 C21 C 0.675519840 0.500748890 0.084571600 C22 C 0.596321050 0.471680840 0.007974760 C23 C 0.602934950 0.507047550 -0.061478370 H1 H 0.901033260 0.633941150 0.186634340 H2 H 0.909761880 0.754343830 0.335524500 H3 H 0.987153890 0.518315490 0.198843190 H4 H 0.829491470 0.646731680 0.027434680 H5 H 0.882914040 0.860084390 0.497142960 H6 H 1.045872920 0.363032170 0.209265760 H7 H 0.713854410 0.633515870 -0.151633330 H8 H 0.619265110 0.422411490 0.163126260 H9 H 0.612426220 0.531127800 0.310717880 H10 H 0.689816430 0.295098160 0.174036430 H11 H 0.532155080 0.423514460 0.002627860 H12 H 0.641377290 0.678757410 0.476991350 H13 H 0.804335800 0.181703920 0.189112100 H14 H 0.472317990 0.452187200 -0.171785860 O1 O 0.762773740 0.845035030 0.584922240 O2 O 0.976806240 0.192186110 0.206803330 O3 O 0.540720500 0.547457460 -0.267205990 N1 N 0.827054660 0.802662190 0.472312820 N2 N 0.979487560 0.337731010 0.203049930 N3 N 0.668931400 0.590714060 -0.134540750 N4 N 0.696969550 0.705004440 0.461459510 N5 N 0.849402600 0.240073350 0.192197220 N6 N 0.538846170 0.493056410 -0.145393640 #END data_T2_00457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.1851 _cell_length_b 14.8115 _cell_length_c 9.6349 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343408550 0.766617790 0.534719290 C2 C 0.372044850 0.718729830 0.426376970 C3 C 0.368350600 0.727794970 0.283066250 C4 C 0.397669720 0.678255110 0.201754920 C5 C 0.437362650 0.612394250 0.024607260 C6 C 0.322866140 0.692161090 0.623957720 C7 C 0.277808280 0.678870960 0.646809660 C8 C 0.265756460 0.606977720 0.731709660 C9 C 0.229099820 0.499875020 0.861319110 C10 C 0.375485120 0.817681070 0.629300510 C11 C 0.374682680 0.909938050 0.656598960 C12 C 0.406898790 0.943618170 0.745935310 C13 C 0.451944280 1.031360890 0.883725830 C14 C 0.402145680 0.662366690 0.645083650 C15 C 0.404003780 0.662006800 0.486426590 C16 C 0.433359340 0.612412690 0.405214800 C17 C 0.429702970 0.621400240 0.261944080 C18 C 0.354825230 0.635437570 0.684007630 C19 C 0.342817740 0.563487410 0.768959240 C20 C 0.297789690 0.550122510 0.791898900 C21 C 0.407444290 0.760957610 0.689350420 C22 C 0.439691700 0.794555030 0.778747960 C23 C 0.438931970 0.886763460 0.806124410 H1 H 0.318584900 0.810675640 0.488071980 H2 H 0.343670270 0.771610390 0.236697130 H3 H 0.253127670 0.722681890 0.600432050 H4 H 0.350001580 0.953743630 0.610211660 H5 H 0.385450980 0.703474120 -0.014911740 H6 H 0.194786150 0.600468420 0.751111380 H7 H 0.398804570 1.087039060 0.771592430 H8 H 0.426969780 0.618306060 0.691722460 H9 H 0.458043460 0.568612660 0.451598450 H10 H 0.367501560 0.519682970 0.815334600 H11 H 0.464374920 0.750745040 0.825114280 H12 H 0.478360460 0.538571550 0.159661140 H13 H 0.287695480 0.435566650 0.925687310 H14 H 0.491713540 0.922136050 0.946167840 O1 O 0.450437590 0.591722410 -0.089838660 O2 O 0.200012380 0.456438030 0.916295420 O3 O 0.467979840 1.095516110 0.943180030 N1 N 0.403067880 0.671476000 0.058811410 N2 N 0.224722370 0.575117840 0.775322630 N3 N 0.415548650 1.030241870 0.794514210 N4 N 0.453106380 0.582664150 0.152831770 N5 N 0.274760860 0.486305550 0.869342370 N6 N 0.465587260 0.941429710 0.888534070 #END data_T2_00458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.466 _cell_length_b 20.7372 _cell_length_c 17.8885 _cell_angle_alpha 70.618 _cell_angle_beta 53.5036 _cell_angle_gamma 34.2778 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385599630 0.588580430 0.236793980 C2 C 0.378832980 0.604919110 0.317520980 C3 C 0.571175180 0.543468540 0.305455860 C4 C 0.528222200 0.571378370 0.388388370 C5 C 0.551694930 0.583854070 0.499981860 C6 C 0.295141140 0.553903640 0.276725620 C7 C 0.417108830 0.449534790 0.230355930 C8 C 0.303750160 0.434527530 0.278972380 C9 C 0.197278880 0.367809150 0.327225970 C10 C 0.196496270 0.715673050 0.231701660 C11 C 0.235538460 0.747337530 0.147484430 C12 C 0.039241850 0.868396850 0.158245980 C13 C -0.220296540 1.052803140 0.136636850 C14 C -0.033088740 0.747595620 0.405796070 C15 C 0.151024010 0.691439530 0.409475100 C16 C 0.107781660 0.719462520 0.492502900 C17 C 0.299883640 0.658099990 0.480556270 C18 C 0.067330850 0.640424470 0.368680400 C19 C -0.046289410 0.625530600 0.417405020 C20 C 0.075411300 0.521249030 0.371140560 C21 C -0.031314230 0.802194090 0.323656460 C22 C -0.227857120 0.923332180 0.334532480 C23 C -0.189096300 0.955118320 0.250413650 H1 H 0.562551910 0.521374860 0.165370780 H2 H 0.747104030 0.476657420 0.234434260 H3 H 0.593045570 0.382718590 0.159338040 H4 H 0.411484580 0.680515110 0.076470790 H5 H 0.851106710 0.465209560 0.351219980 H6 H 0.526627620 0.267426480 0.193056530 H7 H 0.144357410 0.894535520 0.018582180 H8 H -0.210034420 0.814798300 0.477222370 H9 H -0.068166600 0.786292330 0.563515460 H10 H -0.222229930 0.692355390 0.488421220 H11 H -0.403788820 0.990150680 0.405552960 H12 H 0.188831790 0.716737480 0.618544700 H13 H -0.135649850 0.518955420 0.460380340 H14 H -0.517919030 1.146063000 0.285906610 O1 O 0.627705040 0.566798590 0.536158380 O2 O 0.201510670 0.307031460 0.328415520 O3 O -0.300566780 1.130698270 0.099258900 N1 N 0.676092180 0.528232650 0.402320930 N2 N 0.372593310 0.343220270 0.254384050 N3 N 0.015011180 0.929796710 0.091177040 N4 N 0.319408940 0.663698820 0.546294560 N5 N 0.015910570 0.478686020 0.398358060 N6 N -0.341672080 1.065262870 0.235151090 #END data_T2_00459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.486 _cell_length_b 20.2999 _cell_length_c 21.286 _cell_angle_alpha 90.0 _cell_angle_beta 110.5536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711057550 0.807665600 0.694871660 C2 C 0.603335790 0.846859770 0.689016790 C3 C 0.573746280 0.870081240 0.742257200 C4 C 0.471681240 0.904896220 0.726392940 C5 C 0.314934270 0.964079660 0.727286230 C6 C 0.669803820 0.743727120 0.655832500 C7 C 0.696104110 0.680205820 0.681165440 C8 C 0.649951090 0.628261110 0.637384610 C9 C 0.596406160 0.527331240 0.586756930 C10 C 0.771888560 0.846519370 0.655677960 C11 C 0.884009020 0.869453280 0.680888320 C12 C 0.923692980 0.903989100 0.636987300 C13 C 1.028565080 0.962670120 0.586138680 C14 C 0.582146870 0.828288740 0.571909720 C15 C 0.533195540 0.858080810 0.622113040 C16 C 0.431071450 0.892906420 0.606166100 C17 C 0.401377930 0.916143400 0.659333650 C18 C 0.599662990 0.754948170 0.588928340 C19 C 0.553427620 0.703031300 0.545072950 C20 C 0.579647420 0.639508140 0.570325180 C21 C 0.701747740 0.857740540 0.588773740 C22 C 0.741333290 0.892278490 0.544796580 C23 C 0.853389880 0.915236260 0.569928140 H1 H 0.765535550 0.798950300 0.746839380 H2 H 0.627925760 0.861418440 0.793926310 H3 H 0.750276250 0.671542740 0.732835930 H4 H 0.938172650 0.860789620 0.732560440 H5 H 0.444915600 0.935424370 0.816601700 H6 H 0.702613610 0.535580340 0.687944960 H7 H 1.098236940 0.934142590 0.687384220 H8 H 0.527662890 0.837005200 0.519943400 H9 H 0.376910650 0.901576160 0.554494660 H10 H 0.499259640 0.711700740 0.493402880 H11 H 0.687156840 0.900947040 0.493127930 H12 H 0.241006980 0.968045770 0.622102380 H13 H 0.498706880 0.568201280 0.493445080 H14 H 0.894328960 0.966762760 0.492884370 O1 O 0.247785430 0.993657340 0.746295630 O2 O 0.586265960 0.468488960 0.577311250 O3 O 1.105883930 0.991980180 0.576577550 N1 N 0.417499890 0.934311450 0.766172520 N2 N 0.658533400 0.560302910 0.645831380 N3 N 1.028603200 0.933092320 0.645301230 N4 N 0.307680540 0.951880470 0.661420520 N5 N 0.548713350 0.577871840 0.541079440 N6 N 0.918783250 0.950661450 0.540549190 #END data_T2_00460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3578 _cell_length_b 17.7822 _cell_length_c 40.4931 _cell_angle_alpha 90.0 _cell_angle_beta 24.9984 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172493500 0.183080270 0.623068630 C2 C 0.065333040 0.264192400 0.643001520 C3 C 0.233621600 0.328611560 0.611067870 C4 C 0.094916820 0.397550510 0.636976730 C5 C -0.027068680 0.522817180 0.659552480 C6 C -0.064719110 0.145721260 0.700431470 C7 C -0.005821250 0.110507560 0.716805110 C8 C -0.253937570 0.079785320 0.791028280 C9 C -0.577825040 0.021118060 0.902761170 C10 C 0.143365070 0.144802100 0.596137870 C11 C 0.377255530 0.108843260 0.524805010 C12 C 0.304181800 0.077382060 0.511297880 C13 C 0.303353900 0.017355070 0.461115160 C14 C -0.373706860 0.191090700 0.725975860 C15 C -0.231855100 0.268550740 0.698993430 C16 C -0.370898620 0.337477190 0.724962860 C17 C -0.202962150 0.401919020 0.693098780 C18 C -0.361909320 0.150079680 0.756423800 C19 C -0.610347760 0.119373450 0.830701280 C20 C -0.551817510 0.084153860 0.847150600 C21 C -0.153825150 0.149160540 0.652130160 C22 C -0.227267860 0.117709040 0.638700660 C23 C 0.006303530 0.081750510 0.567419750 H1 H 0.403331810 0.179697440 0.579577720 H2 H 0.463152170 0.325241110 0.567819740 H3 H 0.223705490 0.107142110 0.673559230 H4 H 0.606777600 0.105483460 0.481561890 H5 H 0.398704980 0.488112510 0.579427880 H6 H -0.105508640 0.028799020 0.802083080 H7 H 0.701216460 0.025373300 0.397754330 H8 H -0.604546170 0.194478550 0.769467590 H9 H -0.600409660 0.340839250 0.768200660 H10 H -0.839862610 0.122740370 0.873941310 H11 H -0.456788220 0.121081280 0.681943730 H12 H -0.465265970 0.500783130 0.742204810 H13 H -0.969479840 0.041467890 0.964859890 H14 H -0.162756710 0.038042490 0.560532080 O1 O -0.012183750 0.590787330 0.656523240 O2 O -0.674429670 -0.012498380 0.948962810 O3 O 0.385157270 -0.016988450 0.417901140 N1 N 0.195034520 0.471171690 0.617863150 N2 N -0.276606640 0.041545780 0.826135620 N3 N 0.477966000 0.038320990 0.447944350 N4 N -0.270276300 0.477995590 0.705530270 N5 N -0.741918080 0.048370090 0.913802990 N6 N 0.012654480 0.045145290 0.535611620 #END data_T2_00461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.5686 _cell_length_b 23.0895 _cell_length_c 23.604 _cell_angle_alpha 90.0 _cell_angle_beta 62.2139 _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 0.196358000 0.355729570 0.909183930 C2 C 0.156928300 0.370356620 0.979405090 C3 C 0.173695490 0.380340540 1.026306970 C4 C 0.131141560 0.393095480 1.087653340 C5 C 0.078500780 0.415415100 1.194575920 C6 C 0.174705840 0.298502340 0.896024830 C7 C 0.206422910 0.248048220 0.872807170 C8 C 0.178822900 0.200355580 0.864012360 C9 C 0.153783330 0.111123480 0.841480220 C10 C 0.185268910 0.401711180 0.869673500 C11 C 0.225863270 0.438055180 0.824318360 C12 C 0.207142170 0.477184500 0.793385360 C13 C 0.198488550 0.548192260 0.729998180 C14 C 0.090819010 0.360663810 0.934856280 C15 C 0.099504460 0.373041360 0.993373310 C16 C 0.056887690 0.385801670 1.054720380 C17 C 0.073584210 0.395786510 1.101654070 C18 C 0.117281610 0.301187010 0.909993210 C19 C 0.089613870 0.253509430 0.901221010 C20 C 0.121265410 0.203046420 0.878013180 C21 C 0.127844650 0.404395950 0.883641890 C22 C 0.109054880 0.443516240 0.852732020 C23 C 0.149584950 0.479875530 0.807386020 H1 H 0.240961040 0.353644120 0.898336340 H2 H 0.218045820 0.378271600 1.015514250 H3 H 0.250772010 0.245977670 0.862019110 H4 H 0.270211010 0.435982570 0.813535650 H5 H 0.167470750 0.406678720 1.151240660 H6 H 0.236393770 0.128101020 0.827974440 H7 H 0.277317650 0.528241870 0.725928060 H8 H 0.046214890 0.362749070 0.945708210 H9 H 0.012540070 0.387879790 1.065503650 H10 H 0.045265050 0.255585960 0.912008840 H11 H 0.064704670 0.445590470 0.863524980 H12 H 0.000530870 0.414483700 1.191848670 H13 H 0.069454180 0.135905990 0.868580970 H14 H 0.110377860 0.536045970 0.766535070 O1 O 0.065323310 0.426997830 1.249756230 O2 O 0.155850970 0.061106840 0.825160180 O3 O 0.209600280 0.586668960 0.691136090 N1 N 0.132806960 0.405099300 1.144481970 N2 N 0.197274240 0.144519040 0.842112050 N3 N 0.235556770 0.518790440 0.746645480 N4 N 0.042897760 0.409302900 1.166352190 N5 N 0.107364910 0.148722470 0.863982670 N6 N 0.145647380 0.522994040 0.768516050 #END data_T2_00462 loop_ _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 24.5053 _cell_length_b 16.1609 _cell_length_c 12.1313 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902403060 0.238307390 0.373985250 C2 C 0.946781170 0.220104970 0.459281810 C3 C 0.997304390 0.259083450 0.466339810 C4 C 1.032142800 0.233578840 0.550267870 C5 C 1.103296970 0.214648760 0.671594340 C6 C 0.890246410 0.156007930 0.316743660 C7 C 0.893228100 0.141072170 0.203917310 C8 C 0.880508310 0.061644620 0.167937290 C9 C 0.863886170 -0.056793730 0.067972390 C10 C 0.851076770 0.260363270 0.439459650 C11 C 0.821136490 0.333187470 0.429850620 C12 C 0.775490370 0.341544090 0.497118630 C13 C 0.698101710 0.385121000 0.587712080 C14 C 0.874472640 0.123583300 0.510744580 C15 C 0.931584090 0.157683500 0.533692660 C16 C 0.966391650 0.132109860 0.617701490 C17 C 1.016910390 0.171012290 0.624851780 C18 C 0.875049300 0.093585970 0.391154900 C19 C 0.862315130 0.014097280 0.355280690 C20 C 0.865275970 -0.000922250 0.242521140 C21 C 0.835879640 0.197941360 0.513871080 C22 C 0.790223710 0.206213150 0.581212960 C23 C 0.760257960 0.278977690 0.571702370 H1 H 0.914209080 0.286792580 0.316188230 H2 H 1.009036400 0.307296970 0.408874910 H3 H 0.904964220 0.189283720 0.146452910 H4 H 0.832877390 0.381396560 0.372386410 H5 H 1.107230990 0.302536240 0.544063830 H6 H 0.888044350 0.054032580 -0.008554400 H7 H 0.736280570 0.458608400 0.467281900 H8 H 0.862670240 0.075097580 0.568543810 H9 H 0.954650290 0.083906230 0.675173300 H10 H 0.850577800 -0.034108330 0.412752960 H11 H 0.778490960 0.158004800 0.638685080 H12 H 1.063050940 0.121067560 0.760387590 H13 H 0.843863050 -0.127436100 0.207768610 H14 H 0.692099810 0.277138780 0.683604100 O1 O 1.146796500 0.221470690 0.718001190 O2 O 0.858902950 -0.104919580 -0.007827130 O3 O 0.659576560 0.426467150 0.617161000 N1 N 1.084323560 0.258680120 0.580416300 N2 N 0.879307090 0.026229870 0.063506500 N3 N 0.737340520 0.404651100 0.508569650 N4 N 1.060529300 0.160946150 0.696922340 N5 N 0.855513150 -0.071504340 0.180012570 N6 N 0.713546500 0.306916970 0.625076010 #END data_T2_00463 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 21.8997 _cell_length_b 15.024 _cell_length_c 7.489 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270025510 0.377514530 0.183473780 C2 C 0.298068170 0.284473580 0.170954530 C3 C 0.337815380 0.246303950 0.294096060 C4 C 0.358349210 0.160497930 0.258450380 C5 C 0.404647860 0.022933570 0.261972880 C6 C 0.287796390 0.425666490 0.011166640 C7 C 0.318913090 0.506244190 -0.000086240 C8 C 0.330807190 0.539213980 -0.170155100 C9 C 0.361152660 0.620856400 -0.414703470 C10 C 0.200811900 0.364457700 0.175107290 C11 C 0.158791520 0.393535810 0.301737460 C12 C 0.097532490 0.374987010 0.269593400 C13 C -0.007132220 0.361542340 0.279602070 C14 C 0.235818500 0.292781970 -0.099051110 C15 C 0.279456000 0.238370620 0.017232400 C16 C 0.299955870 0.152524200 -0.018595110 C17 C 0.339693760 0.114287740 0.104370980 C18 C 0.269184200 0.379563230 -0.142556570 C19 C 0.281053230 0.412463300 -0.312780580 C20 C 0.312151870 0.493003770 -0.324235120 C21 C 0.182199640 0.318354330 0.021384120 C22 C 0.120931960 0.299755600 -0.010955360 C23 C 0.078877040 0.328776920 0.115514330 H1 H 0.284483930 0.413322700 0.302877180 H2 H 0.352183290 0.281910650 0.412822430 H3 H 0.333285300 0.541847720 0.118639490 H4 H 0.173168860 0.429135950 0.420462180 H5 H 0.418880250 0.116329360 0.466851410 H6 H 0.379054610 0.663733560 -0.152646660 H7 H 0.041897570 0.426312850 0.483004080 H8 H 0.221363230 0.256969750 -0.218452880 H9 H 0.285575280 0.116918940 -0.137310090 H10 H 0.266676880 0.376854960 -0.431496230 H11 H 0.106560690 0.264144200 -0.129672750 H12 H 0.364771990 -0.017699190 0.019958030 H13 H 0.324945300 0.529706390 -0.599540960 H14 H -0.012210860 0.292285920 0.036108430 O1 O 0.435366440 -0.040274730 0.306462070 O2 O 0.383051440 0.678709450 -0.507207090 O3 O -0.059779440 0.366863250 0.327687860 N1 N 0.397415190 0.103876640 0.350752750 N2 N 0.360170630 0.615904480 -0.228717750 N3 N 0.044798870 0.393850290 0.365829990 N4 N 0.368273850 0.031692610 0.110068330 N5 N 0.331029660 0.543720210 -0.469402420 N6 N 0.015657710 0.321665870 0.125145380 #END data_T2_00464 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 33.4701 _cell_length_b 33.4701 _cell_length_c 11.7725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064022050 0.175008390 0.148000880 C2 C 0.109684260 0.173172520 0.149644610 C3 C 0.135176330 0.203525110 0.185376750 C4 C 0.176011570 0.195977680 0.180328680 C5 C 0.244681650 0.198599220 0.188794990 C6 C 0.051478430 0.166129780 0.025629810 C7 C 0.028020170 0.190561980 -0.042950620 C8 C 0.019891280 0.177089900 -0.152327300 C9 C -0.001806920 0.168775300 -0.336389580 C10 C 0.049559440 0.139601520 0.219130940 C11 C 0.024501350 0.141729350 0.313281280 C12 C 0.014775230 0.105948490 0.366679790 C13 C -0.009868690 0.056461200 0.483037350 C14 C 0.091305380 0.107567790 0.075453690 C15 C 0.124529080 0.136477980 0.110171650 C16 C 0.165372770 0.128883570 0.105083500 C17 C 0.190890910 0.159197840 0.140764020 C18 C 0.066323370 0.129435040 -0.013843550 C19 C 0.058217000 0.115919680 -0.123244650 C20 C 0.034770670 0.140310030 -0.191892380 C21 C 0.064404410 0.102906730 0.179657740 C22 C 0.054697990 0.067087490 0.232987450 C23 C 0.029654540 0.069168690 0.327115260 H1 H 0.052492670 0.203511180 0.178660840 H2 H 0.123709250 0.231862510 0.215870900 H3 H 0.016555610 0.218900860 -0.012459900 H4 H 0.013039640 0.170070000 0.343767610 H5 H 0.208990470 0.247094420 0.239661700 H6 H -0.016673820 0.219788630 -0.241141620 H7 H -0.024044760 0.116968000 0.509050100 H8 H 0.102837270 0.079066130 0.044792950 H9 H 0.176835520 0.100542030 0.074607290 H10 H 0.069682230 0.087579590 -0.153724280 H11 H 0.066165900 0.038749100 0.202502990 H12 H 0.252146740 0.140417880 0.124907850 H13 H 0.026481610 0.113111660 -0.355895400 H14 H 0.019110840 0.010291290 0.394294660 O1 O 0.278495100 0.210202360 0.204395060 O2 O -0.017903930 0.174335680 -0.427103210 O3 O -0.027580570 0.039288780 0.558230030 N1 N 0.209065260 0.219090400 0.208636450 N2 N -0.002013140 0.193551600 -0.241106000 N3 N -0.008917840 0.097374050 0.460587130 N4 N 0.232307980 0.161637310 0.146833310 N5 N 0.021229790 0.136098610 -0.302909540 N6 N 0.014325090 0.039920970 0.398783850 #END data_T2_00465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.4507 _cell_length_b 7.3736 _cell_length_c 42.0502 _cell_angle_alpha 90.0 _cell_angle_beta 31.6391 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149005900 0.879425640 0.219322750 C2 C 0.150090800 1.017558040 0.191494370 C3 C 0.164512280 0.979454210 0.150392620 C4 C 0.162861580 1.124648720 0.130327230 C5 C 0.166849720 1.312603440 0.084097510 C6 C 0.211248200 0.945709340 0.204018290 C7 C 0.277115590 0.847185460 0.173441360 C8 C 0.326914460 0.931942250 0.163910320 C9 C 0.425844000 1.008344960 0.137130200 C10 C 0.066101360 0.898006020 0.288073460 C11 C 0.009910220 0.759389470 0.328170020 C12 C -0.062380650 0.804046620 0.389327860 C13 C -0.188780420 0.806445070 0.493009820 C14 C 0.120393760 1.205526380 0.256773160 C15 C 0.134522830 1.194989660 0.211871270 C16 C 0.132845010 1.340373920 0.191841850 C17 C 0.147257380 1.302492840 0.150751520 C18 C 0.195680270 1.123142170 0.224395220 C19 C 0.245447980 1.208109080 0.214890940 C20 C 0.311310490 1.109786860 0.184334490 C21 C 0.050533270 1.075438960 0.308450480 C22 C -0.021757040 1.120311080 0.369619320 C23 C -0.077984850 0.981890310 0.409752140 H1 H 0.161099170 0.741609090 0.203493580 H2 H 0.176527740 0.842416270 0.134661670 H3 H 0.289134960 0.710152630 0.157706130 H4 H 0.021934410 0.622362460 0.312429730 H5 H 0.186760750 1.031866740 0.067487900 H6 H 0.423865560 0.753310370 0.116045080 H7 H -0.138822800 0.568486410 0.441844940 H8 H 0.108302420 1.343347440 0.272599190 H9 H 0.120813850 1.477400290 0.207585230 H10 H 0.233420710 1.345140470 0.230630140 H11 H -0.033779310 1.257348340 0.385353490 H12 H 0.141502340 1.547687600 0.126726520 H13 H 0.378606580 1.269129950 0.175284770 H14 H -0.184080490 1.084306770 0.501083760 O1 O 0.173360450 1.367292620 0.052928600 O2 O 0.484775980 1.001419520 0.116711860 O3 O -0.254279840 0.758671660 0.544625700 N1 N 0.174409390 1.134888850 0.090268070 N2 N 0.396200710 0.874340910 0.135680040 N3 N -0.130116250 0.701447600 0.440428910 N4 N 0.150034330 1.412695610 0.122172490 N5 N 0.371826040 1.152148240 0.167584100 N6 N -0.154491210 0.979255080 0.472333150 #END data_T2_00466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.7946 _cell_length_b 7.2503 _cell_length_c 18.6124 _cell_angle_alpha 90.0 _cell_angle_beta 60.9282 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392243220 0.894318890 0.833149260 C2 C 0.394085000 1.030359980 0.893853980 C3 C 0.388972960 0.987533510 0.971629130 C4 C 0.391785060 1.131524410 1.017654030 C5 C 0.393507620 1.315722620 1.116472190 C6 C 0.363366420 0.970154700 0.812984770 C7 C 0.332414430 0.876701310 0.822755200 C8 C 0.309384190 0.970049570 0.800751190 C9 C 0.263418430 1.060772110 0.774010920 C10 C 0.428928990 0.909719550 0.753947410 C11 C 0.453111340 0.765465490 0.714096080 C12 C 0.485229700 0.808002940 0.642463540 C13 C 0.541046530 0.804952500 0.524132200 C14 C 0.406348500 1.226681070 0.776623940 C15 C 0.401759720 1.211198450 0.863098340 C16 C 0.404584360 1.355383190 0.909068260 C17 C 0.399477640 1.312783300 0.986826920 C18 C 0.371041140 1.150994410 0.782229020 C19 C 0.348025990 1.244554980 0.760193820 C20 C 0.317076680 1.151308960 0.769924120 C21 C 0.436603770 1.090559370 0.723191620 C22 C 0.468722750 1.133317110 0.651535060 C23 C 0.492922290 0.989261390 0.611636430 H1 H 0.386281560 0.753856060 0.857041070 H2 H 0.383049140 0.847863970 0.995374860 H3 H 0.326488960 0.737036990 0.846506940 H4 H 0.447183840 0.625807100 0.737854810 H5 H 0.382841620 1.031293140 1.134848100 H6 H 0.263746780 0.797878230 0.821315970 H7 H 0.517915680 0.563689780 0.592569240 H8 H 0.412309400 1.367148330 0.752737380 H9 H 0.410515070 1.495040220 0.885308770 H10 H 0.353955080 1.384217100 0.736440210 H11 H 0.474649710 1.272985260 0.627788190 H12 H 0.405153190 1.557018210 1.045437060 H13 H 0.286058560 1.323602070 0.731903110 H14 H 0.540226890 1.089414510 0.503157140 O1 O 0.392334930 1.367394440 1.179554590 O2 O 0.235914210 1.060811560 0.767741510 O3 O 0.569749350 0.753226030 0.467305450 N1 N 0.388335020 1.137481500 1.095781270 N2 N 0.276932560 0.919158360 0.802518870 N3 N 0.514671790 0.700092490 0.588539800 N4 N 0.400351470 1.420622390 1.047626790 N5 N 0.288948850 1.202299830 0.754364860 N6 N 0.526688210 0.983234100 0.540385620 #END data_T2_00467 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 18.8697 _cell_length_b 18.8697 _cell_length_c 18.8697 _cell_angle_alpha 113.9086 _cell_angle_beta 113.9086 _cell_angle_gamma 113.9086 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582308570 0.472248320 0.095025710 C2 C 0.603747190 0.400178950 0.065198020 C3 C 0.601109330 0.357767860 -0.016764690 C4 C 0.623058070 0.293749890 -0.031137100 C5 C 0.652811080 0.185008570 -0.087190960 C6 C 0.492461460 0.417418970 0.090464910 C7 C 0.396216400 0.389492500 0.029740250 C8 C 0.324545600 0.339974380 0.036622000 C9 C 0.181532610 0.258009100 0.019804580 C10 C 0.680654120 0.572898030 0.211686580 C11 C 0.742673650 0.675699190 0.252883470 C12 C 0.829309610 0.756938030 0.361708230 C13 C 0.978469330 0.916295350 0.533034780 C14 C 0.626066200 0.433843600 0.215317980 C15 C 0.627555800 0.379283070 0.130649300 C16 C 0.649539220 0.315262680 0.116371770 C17 C 0.646922100 0.272805460 0.034466360 C18 C 0.516270070 0.396522790 0.155916470 C19 C 0.444646840 0.346986760 0.162878010 C20 C 0.348409360 0.319029610 0.102225380 C21 C 0.704462910 0.552001950 0.277138280 C22 C 0.791103580 0.633193560 0.386020380 C23 C 0.853173630 0.735993720 0.427311600 H1 H 0.563814830 0.488476300 0.044184500 H2 H 0.582730690 0.373917360 -0.067303920 H3 H 0.377834020 0.405634360 -0.020805420 H4 H 0.724286540 0.691832000 0.202330100 H5 H 0.614096690 0.238033200 -0.161848340 H6 H 0.182644880 0.304875500 -0.063885170 H7 H 0.912245270 0.907522730 0.405964550 H8 H 0.644558790 0.417610070 0.266154350 H9 H 0.667935980 0.299135760 0.166929420 H10 H 0.463039880 0.330852330 0.213429340 H11 H 0.809491570 0.617050040 0.436564140 H12 H 0.683311960 0.177285510 0.028428280 H13 H 0.251860460 0.244129590 0.126393130 H14 H 0.981459240 0.846775200 0.596241620 O1 O 0.662652700 0.130741340 -0.136259710 O2 O 0.095974930 0.218546020 -0.007581520 O3 O 1.054261750 1.010078870 0.609530410 N1 N 0.627198340 0.239884650 -0.103602920 N2 N 0.223618110 0.302394080 -0.011981230 N3 N 0.906052600 0.866101350 0.427511150 N4 N 0.664475910 0.207167830 -0.001124990 N5 N 0.260895300 0.269676570 0.090496170 N6 N 0.943330150 0.833384100 0.529988890 #END data_T2_00468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2541 _cell_length_b 12.582 _cell_length_c 21.9738 _cell_angle_alpha 90.0 _cell_angle_beta 87.2495 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437113280 1.261652220 0.170515870 C2 C 0.400110800 1.368526230 0.179312950 C3 C 0.402050890 1.433361780 0.230520200 C4 C 0.364725330 1.527980420 0.229673050 C5 C 0.312966720 1.689602100 0.250843750 C6 C 0.380609780 1.180749860 0.156933360 C7 C 0.366140520 1.087659170 0.189323790 C8 C 0.312407840 1.024313880 0.169650300 C9 C 0.230379030 0.894406840 0.156072200 C10 C 0.482864390 1.271901600 0.111950510 C11 C 0.554378440 1.255498330 0.106522880 C12 C 0.586650230 1.268867920 0.049024270 C13 C 0.663350680 1.280551410 -0.034362720 C14 C 0.367268120 1.314614060 0.077883220 C15 C 0.362108050 1.397342680 0.128911360 C16 C 0.324748150 1.491978510 0.127996740 C17 C 0.326634240 1.556863930 0.179154290 C18 C 0.342606670 1.209566470 0.106531500 C19 C 0.288836930 1.146276710 0.086799300 C20 C 0.274316480 1.053197320 0.119131500 C21 C 0.444861350 1.300718370 0.061548580 C22 C 0.477075180 1.314115340 0.003998990 C23 C 0.548559280 1.297751350 -0.001494400 H1 H 0.466630490 1.239271750 0.209666120 H2 H 0.431407120 1.411105950 0.269441830 H3 H 0.395493010 1.065407120 0.228248360 H4 H 0.583726450 1.233250310 0.145450920 H5 H 0.375747140 1.613791850 0.313404340 H6 H 0.300142870 0.885783410 0.226636890 H7 H 0.696524250 1.239322850 0.052300410 H8 H 0.337748540 1.336999610 0.038735320 H9 H 0.295404610 1.514233770 0.089067360 H10 H 0.259489700 1.168535620 0.047872810 H11 H 0.447723350 1.336377790 -0.034924140 H12 H 0.265267280 1.697565960 0.166879350 H13 H 0.189663700 0.969555720 0.080111050 H14 H 0.586044080 1.323094730 -0.094224940 O1 O 0.294901610 1.770879850 0.276483860 O2 O 0.195606070 0.814682910 0.162515950 O3 O 0.716226400 1.279046530 -0.066460670 N1 N 0.355542200 1.609370830 0.272103580 N2 N 0.284816290 0.928409600 0.190947880 N3 N 0.655580280 1.259070930 0.027873200 N4 N 0.296040910 1.654489180 0.193189200 N5 N 0.225314610 0.973528200 0.112033690 N6 N 0.596078730 1.304189720 -0.051041140 #END data_T2_00469 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 15.9492 _cell_length_b 19.1818 _cell_length_c 20.3878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348545800 0.878899690 0.326820580 C2 C 0.377636600 0.899731340 0.258064880 C3 C 0.332725730 0.890381450 0.200200100 C4 C 0.370232990 0.912974710 0.142378160 C5 C 0.403480430 0.940713790 0.035636320 C6 C 0.416316760 0.830544720 0.354187920 C7 C 0.403941150 0.762999170 0.377160310 C8 C 0.473989560 0.727389210 0.400199550 C9 C 0.567286580 0.647719150 0.442695680 C10 C 0.351956300 0.945302030 0.368284040 C11 C 0.285455750 0.974264450 0.403086380 C12 C 0.301363950 1.035188110 0.437953170 C13 C 0.294739510 1.133681670 0.502274690 C14 C 0.495182660 0.935741170 0.326925210 C15 C 0.457421850 0.930658890 0.258121950 C16 C 0.495019550 0.953292180 0.200315980 C17 C 0.450203700 0.943974200 0.142435330 C18 C 0.496102570 0.861472370 0.354244940 C19 C 0.566236660 0.825910580 0.377276050 C20 C 0.553960530 0.758388550 0.400256670 C21 C 0.431742100 0.976229800 0.368341020 C22 C 0.447750430 1.037175370 0.403202170 C23 C 0.381334460 1.066187560 0.438010370 H1 H 0.286573360 0.854876620 0.326774050 H2 H 0.271103860 0.866501240 0.200160590 H3 H 0.342320540 0.739116740 0.377116140 H4 H 0.223836670 0.950379200 0.403036920 H5 H 0.289059290 0.892937720 0.060163140 H6 H 0.439022540 0.624703230 0.432833230 H7 H 0.189504130 1.069605110 0.487361220 H8 H 0.557155470 0.959763600 0.326967240 H9 H 0.556635250 0.977183330 0.200364140 H10 H 0.627853620 0.849799520 0.377319670 H11 H 0.509369160 1.061061300 0.403240760 H12 H 0.521007100 0.982848780 0.060328790 H13 H 0.670970380 0.714614480 0.433000420 H14 H 0.421452590 1.159515400 0.487528020 O1 O 0.399759510 0.947472950 -0.023325810 O2 O 0.596724550 0.595168070 0.466158950 O3 O 0.268996650 1.179520360 0.537769970 N1 N 0.343657300 0.911711550 0.077433540 N2 N 0.483933030 0.660805070 0.426015120 N3 N 0.250545010 1.076945480 0.477036120 N4 N 0.468577950 0.960135250 0.077522870 N5 N 0.608853870 0.709228550 0.426104080 N6 N 0.375465870 1.125369220 0.477125110 #END data_T2_00470 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 21.6641 _cell_length_b 13.0044 _cell_length_c 16.2737 _cell_angle_alpha 90.0 _cell_angle_beta 40.8486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308838450 0.360356720 0.612377290 C2 C 0.252732390 0.330600720 0.592172300 C3 C 0.165609820 0.370656680 0.656775370 C4 C 0.125941600 0.333408790 0.624409590 C5 C 0.031996490 0.298398580 0.607031320 C6 C 0.325958920 0.260443260 0.642453280 C7 C 0.300411770 0.241485430 0.749356630 C8 C 0.322343100 0.145215680 0.759289900 C9 C 0.342092030 0.001289970 0.819965590 C10 C 0.405596420 0.395987090 0.484495200 C11 C 0.446994190 0.491014860 0.458570030 C12 C 0.535881470 0.508761370 0.335642410 C13 C 0.679201000 0.575264680 0.151109740 C14 C 0.393307530 0.222826810 0.439825570 C15 C 0.298692270 0.255770590 0.498286640 C16 C 0.259098140 0.218442230 0.465799510 C17 C 0.172008320 0.258404740 0.530305630 C18 C 0.371918980 0.185612550 0.548567160 C19 C 0.393900920 0.089269400 0.558378780 C20 C 0.368409770 0.070211250 0.665186020 C21 C 0.451556570 0.321156440 0.390608880 C22 C 0.540482780 0.338799500 0.267593430 C23 C 0.581948160 0.433757520 0.241538590 H1 H 0.273136680 0.418479880 0.685303710 H2 H 0.130122880 0.428455440 0.729274950 H3 H 0.264918200 0.299281080 0.821861150 H4 H 0.411492890 0.548806690 0.531080610 H5 H -0.007846770 0.406596070 0.736660980 H6 H 0.276055250 0.134596510 0.931596440 H7 H 0.584661100 0.660072000 0.319261730 H8 H 0.429003720 0.164702400 0.366901950 H9 H 0.294601160 0.160657220 0.393281700 H10 H 0.429397470 0.031481310 0.485865850 H11 H 0.575971860 0.281007260 0.195086620 H12 H 0.125765330 0.189053560 0.463721200 H13 H 0.409669290 -0.082945790 0.658655680 H14 H 0.718274180 0.442528460 0.046322360 O1 O -0.032602730 0.299774790 0.623417800 O2 O 0.340294090 -0.057474070 0.879444980 O3 O 0.745619960 0.632706260 0.075183260 N1 N 0.041862120 0.356010190 0.668893560 N2 N 0.307407900 0.101580170 0.851242060 N3 N 0.596084280 0.593087530 0.278485100 N4 N 0.113822100 0.238847880 0.521895560 N5 N 0.379367350 -0.015582510 0.704244470 N6 N 0.668043950 0.475924970 0.131487100 #END data_T2_00471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.6843 _cell_length_b 12.1341 _cell_length_c 17.176 _cell_angle_alpha 70.508 _cell_angle_beta 93.8648 _cell_angle_gamma 51.0896 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145671270 0.888581020 0.809190360 C2 C 0.057527050 1.059141070 0.740124230 C3 C 0.122568030 1.129523930 0.737294220 C4 C 0.022275700 1.286710000 0.668794300 C5 C -0.090659460 1.538937870 0.571049730 C6 C 0.015228100 0.909160950 0.851069650 C7 C 0.044683050 0.853421570 0.941552260 C8 C -0.091197270 0.884443180 0.966383430 C9 C -0.269795380 0.903811030 1.040882330 C10 C 0.163121080 0.803000320 0.756475550 C11 C 0.316938190 0.658033230 0.767394080 C12 C 0.305452390 0.599813900 0.712637480 C13 C 0.356435940 0.454485370 0.640246250 C14 C -0.148473370 1.042961170 0.692356620 C15 C -0.102517250 1.143139190 0.676554910 C16 C -0.202983460 1.300387620 0.607985670 C17 C -0.138140630 1.370903410 0.605077150 C18 C -0.144817360 0.993159780 0.787499980 C19 C -0.280871910 1.024287340 0.812242260 C20 C -0.251614210 0.968637000 0.902666290 C21 C 0.003075630 0.886999150 0.692905730 C22 C -0.008615100 0.828898050 0.638084940 C23 C 0.145036440 0.684007020 0.648920470 H1 H 0.269983160 0.823340830 0.858566530 H2 H 0.246180330 1.064638520 0.786386900 H3 H 0.168290530 0.788547170 0.990644510 H4 H 0.440539930 0.593171500 0.816486140 H5 H 0.149520990 1.368406300 0.678638310 H6 H -0.014471930 0.786931370 1.108771930 H7 H 0.558838920 0.375605740 0.741978150 H8 H -0.272788100 1.108210990 0.642978720 H9 H -0.326578380 1.365247970 0.558887740 H10 H -0.404471570 1.089158450 0.763143950 H11 H -0.132220880 0.893781550 0.588986690 H12 H -0.315752160 1.612602010 0.493832520 H13 H -0.479744470 1.031123940 0.923966720 H14 H 0.093564900 0.619799810 0.557173570 O1 O -0.108732300 1.654979140 0.534665130 O2 O -0.324119030 0.891233300 1.099617880 O3 O 0.428887660 0.350998060 0.617851810 N1 N 0.047464670 1.390827940 0.646629830 N2 N -0.105940770 0.846945030 1.048969500 N3 N 0.430315760 0.462173190 0.705897100 N4 N -0.203118480 1.522344720 0.547098530 N5 N -0.356524510 0.978462790 0.949438170 N6 N 0.179732070 0.593690850 0.606365530 #END data_T2_00472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.414 _cell_length_b 12.4451 _cell_length_c 12.444 _cell_angle_alpha 72.5974 _cell_angle_beta 39.1428 _cell_angle_gamma 69.7487 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621711960 0.843758020 0.604379410 C2 C 0.617344970 0.717136890 0.664956260 C3 C 0.492319440 0.666318910 0.781563750 C4 C 0.511480110 0.549338350 0.820130380 C5 C 0.483880070 0.362322280 0.925415630 C6 C 0.680187700 0.887321920 0.643126770 C7 C 0.608006250 0.979631590 0.741397160 C8 C 0.680033040 1.005815240 0.761603030 C9 C 0.750004840 1.083019300 0.832981440 C10 C 0.743064980 0.846338970 0.410041590 C11 C 0.723738860 0.904148660 0.312331170 C12 C 0.848628450 0.895815850 0.136513020 C13 C 1.016161470 0.909310690 -0.153887330 C14 C 0.878282970 0.726075160 0.465469400 C15 C 0.756945660 0.653105700 0.589374940 C16 C 0.776285670 0.536070670 0.627821550 C17 C 0.651405340 0.485158240 0.744373310 C18 C 0.819789190 0.823290300 0.567545210 C19 C 0.891975330 0.849381780 0.587653500 C20 C 0.819958440 0.941635040 0.685846220 C21 C 0.882666600 0.782307220 0.334459800 C22 C 1.007706320 0.773899720 0.158588570 C23 C 0.988553430 0.831635920 0.060756000 H1 H 0.513275830 0.893490890 0.663090720 H2 H 0.384511340 0.715774210 0.839918850 H3 H 0.500192710 1.029081610 0.799763560 H4 H 0.615918900 0.953592850 0.370711030 H5 H 0.303447580 0.491105450 1.002279720 H6 H 0.547092570 1.150912560 0.917641110 H7 H 0.790744620 0.991857490 0.014182600 H8 H 0.986714510 0.676336400 0.406766270 H9 H 0.884106800 0.486621610 0.569432870 H10 H 0.999791150 0.799927570 0.529275930 H11 H 1.115516100 0.724440080 0.100224350 H12 H 0.709287750 0.304956720 0.782553660 H13 H 0.952934500 0.964765820 0.697912280 H14 H 1.196585860 0.805710680 -0.205543880 O1 O 0.430002980 0.276766920 1.004474970 O2 O 0.750023180 1.143388150 0.893290280 O3 O 1.070037430 0.934467350 -0.293336120 N1 N 0.412829000 0.473159690 0.928469930 N2 N 0.640721230 1.090323680 0.849320590 N3 N 0.868639190 0.941576170 0.004239730 N4 N 0.631403480 0.372905230 0.810131200 N5 N 0.859295350 0.990068800 0.730982810 N6 N 1.087213640 0.841321150 -0.114098570 #END data_T2_00473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3453 _cell_length_b 18.2694 _cell_length_c 12.511 _cell_angle_alpha 90.0 _cell_angle_beta 68.7237 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097624960 0.560717230 0.249035190 C2 C 0.166239940 0.555540290 0.120009040 C3 C 0.180838860 0.492820620 0.053083920 C4 C 0.246632680 0.499448340 -0.063270040 C5 C 0.345734780 0.481397740 -0.256436580 C6 C 0.182302130 0.590390600 0.302438950 C7 C 0.210424980 0.556976770 0.388938960 C8 C 0.289734490 0.592922050 0.426050130 C9 C 0.413763120 0.628980920 0.516114910 C10 C 0.006584100 0.620611370 0.264544770 C11 C -0.113045900 0.612600350 0.319139180 C12 C -0.181524530 0.673951800 0.324328040 C13 C -0.330252050 0.756898980 0.355470970 C14 C 0.188677940 0.684118140 0.161129410 C15 C 0.215781820 0.622682920 0.072179590 C16 C 0.281613770 0.629397570 -0.044207800 C17 C 0.296289690 0.566747060 -0.111210730 C18 C 0.231844500 0.657533610 0.254609170 C19 C 0.311201030 0.693555110 0.291645990 C20 C 0.339391930 0.660220860 0.378109370 C21 C 0.056126360 0.687754450 0.216714870 C22 C -0.012270240 0.749177910 0.221846890 C23 C -0.131867700 0.741250400 0.276387500 H1 H 0.059146020 0.508563470 0.286183150 H2 H 0.142565620 0.440969180 0.090027150 H3 H 0.172158920 0.505122530 0.425876250 H4 H -0.151303430 0.560742810 0.356069870 H5 H 0.256601700 0.395717390 -0.147914710 H6 H 0.318872340 0.530833850 0.559366150 H7 H -0.362263630 0.647935170 0.412269600 H8 H 0.227161660 0.736269480 0.123974930 H9 H 0.319863950 0.681255600 -0.081143500 H10 H 0.349458270 0.745410380 0.254704500 H11 H 0.025995680 0.801030070 0.184899270 H12 H 0.400627620 0.590911100 -0.286962520 H13 H 0.462896790 0.726028460 0.420320570 H14 H -0.218237410 0.843129440 0.273223920 O1 O 0.386750890 0.452847420 -0.349872390 O2 O 0.468528350 0.630318380 0.579103520 O3 O -0.426096570 0.784119690 0.385888390 N1 N 0.277835360 0.449096500 -0.152690450 N2 N 0.336095380 0.575477410 0.508878620 N3 N -0.301023010 0.685017600 0.371318990 N4 N 0.355403520 0.554222530 -0.227577620 N5 N 0.413664240 0.680603250 0.433990970 N6 N -0.223454400 0.790143590 0.296431230 #END data_T2_00474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.101 _cell_length_b 9.4588 _cell_length_c 33.8229 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.479130530 0.823480190 0.900318220 C2 C 0.433580330 0.797164800 0.860598550 C3 C 0.394102400 0.671267760 0.848643390 C4 C 0.355987500 0.668661780 0.811204530 C5 C 0.285060540 0.610009040 0.753227800 C6 C 0.573181030 0.872502210 0.890610720 C7 C 0.651118550 0.809955750 0.903892990 C8 C 0.730442120 0.870726190 0.891700360 C9 C 0.876245060 0.929044950 0.880321110 C10 C 0.432283600 0.950818020 0.918751720 C11 C 0.391717400 0.954105080 0.955688670 C12 C 0.352502450 1.080719010 0.967154800 C13 C 0.279527540 1.260555460 0.999438670 C14 C 0.481561190 1.042880640 0.854990950 C15 C 0.434902890 0.916540970 0.835936000 C16 C 0.396792570 0.914094590 0.798476390 C17 C 0.357313060 0.788315480 0.786484630 C18 C 0.574503700 0.991879030 0.865947970 C19 C 0.653808640 1.052784990 0.853725390 C20 C 0.731767930 0.990379980 0.866980360 C21 C 0.433606120 1.070194970 0.894088960 C22 C 0.394407670 1.196932930 0.905521350 C23 C 0.353828000 1.200372510 0.942434970 H1 H 0.478102510 0.730752800 0.919473630 H2 H 0.393076370 0.579080760 0.867693560 H3 H 0.650092970 0.717762110 0.922940640 H4 H 0.390692680 0.861903620 0.974733420 H5 H 0.299638330 0.463795650 0.799591100 H6 H 0.840868770 0.755882560 0.915948720 H7 H 0.294561190 1.059362920 1.024993920 H8 H 0.482587720 1.135602400 0.835833390 H9 H 0.397808960 1.006297620 0.779432180 H10 H 0.654825520 1.144981520 0.834678730 H11 H 0.395425850 1.289122010 0.886471830 H12 H 0.303483060 0.810840050 0.727893200 H13 H 0.844714140 1.102929030 0.844251510 H14 H 0.298407620 1.406408490 0.953296340 O1 O 0.245526140 0.544580940 0.728036720 O2 O 0.956396010 0.928228220 0.880868610 O3 O 0.238848910 1.326821750 1.024089410 N1 N 0.312072520 0.562988550 0.790412730 N2 N 0.818332120 0.836190390 0.899247330 N3 N 0.307350920 1.120072750 1.001251260 N4 N 0.314143150 0.749897290 0.751798300 N5 N 0.820402870 1.023098650 0.860632660 N6 N 0.309421430 1.306981330 0.962636620 #END data_T2_00475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7802 _cell_length_b 12.3521 _cell_length_c 23.9899 _cell_angle_alpha 90.0 _cell_angle_beta 96.4452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306146720 1.300655390 0.869644430 C2 C 0.364317630 1.215165000 0.883733790 C3 C 0.355084110 1.115246830 0.908755590 C4 C 0.414946200 1.048596620 0.918114610 C5 C 0.495266810 0.911064380 0.942238380 C6 C 0.333877910 1.404458290 0.899357040 C7 C 0.299047440 1.463741060 0.937526250 C8 C 0.333304280 1.556331600 0.960029350 C9 C 0.366363650 1.712684010 1.008403240 C10 C 0.304301280 1.322839790 0.806766440 C11 C 0.244609350 1.313451000 0.767078770 C12 C 0.254000020 1.337343700 0.711706370 C13 C 0.241168040 1.366901930 0.616353720 C14 C 0.429069260 1.359878460 0.841760380 C15 C 0.431199850 1.247388490 0.868561970 C16 C 0.491131530 1.180793460 0.877894170 C17 C 0.481983910 1.080894950 0.902907510 C18 C 0.400760600 1.436681990 0.884185230 C19 C 0.435096340 1.529288180 0.906664540 C20 C 0.400342180 1.588630120 0.944822380 C21 C 0.371184010 1.355063400 0.791594540 C22 C 0.380657500 1.378997930 0.736217320 C23 C 0.321037560 1.369641990 0.696499270 H1 H 0.254197520 1.275623330 0.881430110 H2 H 0.303427210 1.090361720 0.920467040 H3 H 0.247393130 1.438851680 0.949241180 H4 H 0.192958010 1.288556960 0.778797880 H5 H 0.387260900 0.899647040 0.956978450 H6 H 0.269246240 1.633537600 1.017548000 H7 H 0.154636820 1.316949220 0.658630640 H8 H 0.481020670 1.384905070 0.829976900 H9 H 0.542782230 1.205680570 0.866171070 H10 H 0.486749570 1.554171140 0.894944860 H11 H 0.432313720 1.403876830 0.724501880 H12 H 0.581697760 0.993325270 0.912871790 H13 H 0.463682450 1.727217840 0.973440600 H14 H 0.349073450 1.410629830 0.614524120 O1 O 0.521112300 0.826196360 0.959759090 O2 O 0.366103910 1.790119900 1.039307830 O3 O 0.215574850 1.374288570 0.567894280 N1 N 0.424565550 0.946058490 0.941677670 N2 N 0.314181180 1.632520990 0.998339760 N3 N 0.206972450 1.336423110 0.662618290 N4 N 0.529283820 0.996511120 0.917922930 N5 N 0.418899710 1.682973330 0.974585330 N6 N 0.311691020 1.386875400 0.638863670 #END data_T2_00476 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 11.5262 _cell_length_b 7.1674 _cell_length_c 49.5506 _cell_angle_alpha 90.0 _cell_angle_beta 124.3141 _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 0.774016410 0.378772100 0.661866480 C2 C 0.892057960 0.237300840 0.681807500 C3 C 1.034649390 0.278093590 0.702392790 C4 C 1.125785590 0.129055450 0.718455160 C5 C 1.316465100 -0.063139990 0.750070850 C6 C 0.695504410 0.314686040 0.626281430 C7 C 0.672798690 0.420555770 0.600165740 C8 C 0.598588140 0.336612870 0.569517170 C9 C 0.484104220 0.264564570 0.514928040 C10 C 0.671834640 0.353383670 0.672006960 C11 C 0.629272280 0.491772480 0.684351730 C12 C 0.535211610 0.440353630 0.692175480 C13 C 0.384099110 0.428327990 0.708592240 C14 C 0.682408790 0.041047950 0.653814700 C15 C 0.842213910 0.053544910 0.677426490 C16 C 0.933260290 -0.095690610 0.693481290 C17 C 1.075825720 -0.055127680 0.714063990 C18 C 0.645660140 0.130928860 0.621900370 C19 C 0.571408810 0.046767530 0.591254200 C20 C 0.548628230 0.152429240 0.565125920 C21 C 0.621990360 0.169626370 0.667625940 C22 C 0.527882870 0.117986330 0.675440150 C23 C 0.485251740 0.256170940 0.687784320 H1 H 0.812736890 0.521501030 0.665269840 H2 H 1.073135430 0.420015430 0.705777380 H3 H 0.711294010 0.562472670 0.603550620 H4 H 0.667778210 0.633683770 0.687736810 H5 H 1.339209390 0.227036440 0.748645960 H6 H 0.577168550 0.527057550 0.533371700 H7 H 0.485647340 0.676967290 0.710677050 H8 H 0.643697330 -0.101685440 0.650412240 H9 H 0.894757270 -0.237601730 0.690099090 H10 H 0.532914820 -0.095148440 0.587872260 H11 H 0.489398880 -0.023935280 0.672058250 H12 H 1.194305600 -0.307170150 0.735909780 H13 H 0.432261580 -0.007147790 0.520635160 H14 H 0.340741060 0.142761240 0.697940190 O1 O 1.435559280 -0.118420750 0.768742620 O2 O 0.434654490 0.275644590 0.485993610 O3 O 0.314463570 0.472534690 0.718875950 N1 N 1.270972010 0.119944940 0.740252940 N2 N 0.558187180 0.400570980 0.538889140 N3 N 0.472546190 0.540807170 0.704727480 N4 N 1.192930590 -0.167763880 0.733393590 N5 N 0.480146450 0.112861610 0.532029770 N6 N 0.394505320 0.253097640 0.697868190 #END data_T2_00477 loop_ _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 13.3938 _cell_length_b 12.2824 _cell_length_c 14.4609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903127910 0.723629950 0.987831890 C2 C 0.934019920 0.836873070 0.954374720 C3 C 0.878589130 0.904319400 0.896536860 C4 C 0.919872380 1.004810130 0.874002250 C5 C 0.953848930 1.175846980 0.816979650 C6 C 0.986938780 0.646345950 0.958591980 C7 C 0.976019330 0.553553580 0.904288470 C8 C 1.061822200 0.493766580 0.885299750 C9 C 1.177953810 0.369003430 0.834833420 C10 C 0.906090340 0.727857120 1.093516030 C11 C 0.827179070 0.703646710 1.152660220 C12 C 0.844970780 0.712467410 1.247144730 C13 C 0.835580450 0.714332350 1.406103050 C14 C 1.075200570 0.782391520 1.050675500 C15 C 1.027644810 0.868845130 0.988568140 C16 C 1.069034630 0.969355100 0.966090660 C17 C 1.013714900 1.036856590 0.908275170 C18 C 1.080564340 0.678318210 0.992785470 C19 C 1.166466810 0.618590170 0.973842920 C20 C 1.155665070 0.525813010 0.919572500 C21 C 0.999715890 0.759829520 1.127709660 C22 C 1.017625580 0.768682750 1.222214150 C23 C 0.938813090 0.744513780 1.281417640 H1 H 0.830405570 0.698798580 0.961270230 H2 H 0.806278170 0.879625680 0.870138530 H3 H 0.903709760 0.528864190 0.877883940 H4 H 0.754871220 0.678961990 1.126248310 H5 H 0.820741360 1.093644140 0.784370580 H6 H 1.025908080 0.354970950 0.800723910 H7 H 0.712462580 0.671144790 1.323711100 H8 H 1.147923190 0.807228380 1.077232780 H9 H 1.141338160 0.994046730 0.992507840 H10 H 1.238771720 0.643285980 1.000254010 H11 H 1.089932530 0.793382740 1.248617890 H12 H 1.092923100 1.186592150 0.883775850 H13 H 1.298089930 0.447917020 0.900130640 H14 H 0.984645190 0.764090540 1.423116480 O1 O 0.946700390 1.261450750 0.776026800 O2 O 1.216171360 0.291245520 0.797515370 O3 O 0.804478630 0.706532310 1.484421310 N1 N 0.885622820 1.090074960 0.819279520 N2 N 1.077535320 0.399139050 0.834565010 N3 N 0.784353620 0.694848870 1.323757550 N4 N 1.032212370 1.140134100 0.872816620 N5 N 1.224125090 0.449198510 0.888101600 N6 N 0.930943370 0.744908480 1.377294440 #END data_T2_00478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6947 _cell_length_b 10.0515 _cell_length_c 23.8439 _cell_angle_alpha 90.0 _cell_angle_beta 130.464 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422741500 1.201010870 0.613929740 C2 C 0.486653210 1.166237040 0.635439120 C3 C 0.533729470 1.087439490 0.694861870 C4 C 0.588734800 1.067479880 0.705167750 C5 C 0.686801110 1.004972880 0.745644780 C6 C 0.419259750 1.352992940 0.612525860 C7 C 0.409663110 1.431272850 0.652686010 C8 C 0.407976080 1.568421790 0.643717200 C9 C 0.401406820 1.795852670 0.648614760 C10 C 0.371933990 1.155382940 0.534039490 C11 C 0.322560140 1.067462660 0.508210880 C12 C 0.281090290 1.038362600 0.433239790 C13 C 0.201100780 0.958960380 0.316325090 C14 C 0.436820970 1.305702550 0.526516060 C15 C 0.494313740 1.223199940 0.587877150 C16 C 0.549312160 1.203309470 0.598114610 C17 C 0.596413150 1.124575110 0.657495180 C18 C 0.426920400 1.409956310 0.564963670 C19 C 0.425246090 1.547143900 0.555937790 C20 C 0.415654530 1.625517460 0.596044690 C21 C 0.379594630 1.212346150 0.486477210 C22 C 0.338143030 1.183333340 0.411463270 C23 C 0.288768570 1.095457670 0.385567300 H1 H 0.416793370 1.156764500 0.650874850 H2 H 0.527807390 1.043439780 0.731588090 H3 H 0.403745950 1.387274140 0.689416680 H4 H 0.316648680 1.023465550 0.544946830 H5 H 0.653947170 0.943159510 0.799955680 H6 H 0.392661410 1.667210700 0.711118600 H7 H 0.209295530 0.901019600 0.406916550 H8 H 0.442773420 1.349947190 0.489574360 H9 H 0.555223040 1.247295050 0.561376000 H10 H 0.431161780 1.591130550 0.519203560 H11 H 0.344064260 1.227322240 0.374734210 H12 H 0.676217690 1.108759070 0.661685950 H13 H 0.414930480 1.832811100 0.572847670 H14 H 0.231565260 1.066621560 0.268646440 O1 O 0.738836380 0.954689310 0.781160560 O2 O 0.395647170 1.905681430 0.664471980 O3 O 0.154814490 0.899329130 0.264926240 N1 N 0.643875890 0.996051520 0.757671810 N2 N 0.399482050 1.673320000 0.674582930 N3 N 0.227953610 0.956672170 0.390034480 N4 N 0.655870060 1.085238830 0.683203410 N5 N 0.411476620 1.762507520 0.600114900 N6 N 0.239948080 1.045859450 0.315566230 #END data_T2_00479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2995 _cell_length_b 23.8953 _cell_length_c 24.4241 _cell_angle_alpha 90.0 _cell_angle_beta 22.6595 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.786320730 0.186713160 0.422079380 C2 C 0.589426250 0.139737580 0.532317290 C3 C 0.302018280 0.144930600 0.676472600 C4 C 0.159302010 0.097007830 0.759512900 C5 C -0.167274030 0.031752280 0.939470460 C6 C 1.024928570 0.189220060 0.353312200 C7 C 1.103782470 0.236029480 0.346930540 C8 C 1.327426970 0.229732410 0.279386580 C9 C 1.676989510 0.241299880 0.181424240 C10 C 0.920720460 0.166559570 0.306201210 C11 C 0.911851800 0.194303460 0.260248660 C12 C 1.047728780 0.168934280 0.153134890 C13 C 1.235294350 0.145300630 -0.017851010 C14 C 1.043852160 0.092215860 0.313284170 C15 C 0.729549800 0.088321530 0.473121450 C16 C 0.587047570 0.040343490 0.556060730 C17 C 0.299751170 0.045472260 0.700179480 C18 C 1.165052920 0.137803700 0.294116090 C19 C 1.388814250 0.131441210 0.226517660 C20 C 1.467876530 0.178196750 0.220053140 C21 C 1.060844750 0.115143140 0.247005080 C22 C 1.196882320 0.089715820 0.139836400 C23 C 1.188177740 0.117398810 0.093801520 H1 H 0.677473290 0.226649510 0.468063790 H2 H 0.193808600 0.184639910 0.722180140 H3 H 0.995559240 0.275737730 0.392647650 H4 H 0.803613370 0.234010610 0.305976810 H5 H -0.279495380 0.115590880 0.977199210 H6 H 1.408950670 0.307433710 0.283193250 H7 H 1.004515750 0.219539870 0.100789010 H8 H 1.152684490 0.052278120 0.267308770 H9 H 0.695273330 0.000634500 0.510334210 H10 H 1.497026820 0.091731220 0.180800510 H11 H 1.305081140 0.050004800 0.094129700 H12 H 0.127864170 -0.033883420 0.805108370 H13 H 1.816315750 0.157959840 0.111099220 H14 H 1.411880890 0.070066060 -0.071304130 O1 O -0.386400430 0.009945770 1.055231750 O2 O 1.831283330 0.261920250 0.143685790 O3 O 1.300052090 0.146474170 -0.095874840 N1 N -0.121477700 0.087476880 0.903662310 N2 N 1.457844980 0.266921800 0.254516830 N3 N 1.079619550 0.184716260 0.083868710 N4 N 0.097915260 0.006974160 0.810978660 N5 N 1.677237040 0.186418980 0.161833910 N6 N 1.299011690 0.104213320 -0.008814400 #END data_T2_00480 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 15.7145 _cell_length_b 12.8078 _cell_length_c 37.5444 _cell_angle_alpha 90.0 _cell_angle_beta 24.3475 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217949120 0.230765770 0.016766530 C2 C 0.373434180 0.271068870 -0.069931570 C3 C 0.325618000 0.320133280 -0.083728010 C4 C 0.489987880 0.351206180 -0.167766020 C5 C 0.700714670 0.416393010 -0.292207370 C6 C 0.266495380 0.114892860 0.003483030 C7 C 0.128743890 0.032599590 0.051425120 C8 C 0.203156810 -0.067710340 0.029144070 C9 C 0.247855520 -0.244985820 0.018685050 C10 C 0.272068040 0.284453450 0.031305510 C11 C 0.139028390 0.344768610 0.102624060 C12 C 0.218158120 0.387108470 0.103721530 C13 C 0.271566520 0.473110780 0.136406800 C14 C 0.595450370 0.198751150 -0.108184070 C15 C 0.578832870 0.253649670 -0.137917220 C16 C 0.743426470 0.284700390 -0.222020000 C17 C 0.695864120 0.333746540 -0.235909730 C18 C 0.471895430 0.097473420 -0.064503100 C19 C 0.546556870 -0.002833560 -0.086868430 C20 C 0.409033480 -0.085170290 -0.038999850 C21 C 0.477468270 0.267034160 -0.036680680 C22 C 0.556838990 0.309335410 -0.035668700 C23 C 0.424033880 0.369648890 0.035578000 H1 H 0.058409260 0.244296670 0.069571960 H2 H 0.166983250 0.333592270 -0.031217450 H3 H -0.029886650 0.046057550 0.103931370 H4 H -0.019597510 0.358224980 0.155125400 H5 H 0.377307760 0.424676710 -0.172555560 H6 H -0.037291760 -0.180816030 0.112073030 H7 H -0.015566960 0.476614740 0.219833280 H8 H 0.754994560 0.185221570 -0.160993430 H9 H 0.902054520 0.271253800 -0.274521590 H10 H 0.705189050 -0.016281210 -0.139374250 H11 H 0.715475770 0.295885670 -0.088179320 H12 H 0.974433170 0.374036570 -0.370200320 H13 H 0.559832420 -0.231456780 -0.085570460 H14 H 0.581557600 0.425972660 0.022189260 O1 O 0.760239320 0.457212450 -0.342112390 O2 O 0.215683920 -0.338060850 0.031735050 O3 O 0.244225840 0.525439990 0.173264820 N1 N 0.497677350 0.401071980 -0.203569070 N2 N 0.109875090 -0.165298700 0.062660350 N3 N 0.130177320 0.449622100 0.163469910 N4 N 0.819272530 0.373798660 -0.310014970 N5 N 0.431470740 -0.192572210 -0.043785950 N6 N 0.451773260 0.422348830 0.057023580 #END data_T2_00481 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 15.707 _cell_length_b 7.8108 _cell_length_c 19.2277 _cell_angle_alpha 90.0 _cell_angle_beta 81.2691 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684807470 0.769166740 0.809432350 C2 C 0.767804660 0.790291300 0.841148010 C3 C 0.803267440 0.669428430 0.881570980 C4 C 0.879549190 0.713251410 0.905645060 C5 C 1.002508900 0.722241090 0.957229530 C6 C 0.626786590 0.919326070 0.836966940 C7 C 0.543647120 0.906990670 0.873883350 C8 C 0.501299680 1.059365800 0.894441780 C9 C 0.405325420 1.268682950 0.939527990 C10 C 0.709487260 0.798256670 0.730263940 C11 C 0.695918360 0.684092950 0.677461930 C12 C 0.723164730 0.734607930 0.608281680 C13 C 0.755636850 0.755929510 0.487747490 C14 C 0.757415100 1.062188130 0.780319240 C15 C 0.807310450 0.949724600 0.825307430 C16 C 0.883627640 0.993736860 0.849349220 C17 C 0.919146870 0.873055290 0.889767630 C18 C 0.666292610 1.078760460 0.821126360 C19 C 0.624008310 1.231302410 0.841661340 C20 C 0.540897330 1.219170220 0.878564510 C21 C 0.748993400 0.957691040 0.714423260 C22 C 0.776278950 1.008403050 0.645240190 C23 C 0.762762320 0.894411450 0.592404230 H1 H 0.654123280 0.645327220 0.821738150 H2 H 0.772757280 0.546293110 0.893797230 H3 H 0.513139180 0.783855360 0.886114540 H4 H 0.665412680 0.560957850 0.689698990 H5 H 0.921306880 0.506836920 0.966534950 H6 H 0.374580830 1.007105780 0.950322640 H7 H 0.695308060 0.537667960 0.536725790 H8 H 0.788102650 1.186025990 0.768016930 H9 H 0.914139320 1.116864530 0.837108010 H10 H 0.654522120 1.354430130 0.829424960 H11 H 0.806794650 1.131531590 0.633009690 H12 H 1.036156420 0.970333520 0.920484100 H13 H 0.489429190 1.470603300 0.904270630 H14 H 0.810155980 1.001166480 0.490674860 O1 O 1.059477890 0.683080980 0.990100030 O2 O 0.341385880 1.340151410 0.968798620 O3 O 0.762649270 0.723567690 0.425569020 N1 N 0.931159180 0.625210800 0.946299020 N2 N 0.419763900 1.093154980 0.931143160 N3 N 0.719741410 0.654074180 0.544272160 N4 N 0.993013940 0.874837280 0.921497160 N5 N 0.481618830 1.342781630 0.906341730 N6 N 0.781596520 0.903700880 0.519470510 #END data_T2_00482 loop_ _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 16.997 _cell_length_b 13.6434 _cell_length_c 22.2033 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722403860 0.777470540 0.207848270 C2 C 0.778460660 0.721610610 0.166293750 C3 C 0.846351550 0.759144750 0.139909080 C4 C 0.889611820 0.696256520 0.103359720 C5 C 0.980202610 0.624038760 0.040328900 C6 C 0.641003050 0.770621460 0.178765570 C7 C 0.593286660 0.849378220 0.162861650 C8 C 0.520912030 0.827718750 0.136802330 C9 C 0.398096050 0.831589700 0.093140320 C10 C 0.717769600 0.717991240 0.266141270 C11 C 0.734633030 0.752482760 0.323702650 C12 C 0.726860670 0.686546180 0.371124950 C13 C 0.723278410 0.608697840 0.463079150 C14 C 0.678561160 0.598797100 0.189785570 C15 C 0.754605700 0.624394220 0.156465930 C16 C 0.797827540 0.561393660 0.119917830 C17 C 0.865701460 0.598814110 0.093509050 C18 C 0.617147910 0.673404510 0.168937580 C19 C 0.544762280 0.651625000 0.142870150 C20 C 0.497001500 0.730276210 0.126951470 C21 C 0.693914540 0.620774150 0.256313320 C22 C 0.686108770 0.554730740 0.303711190 C23 C 0.702950350 0.589103960 0.361274350 H1 H 0.740934710 0.852982480 0.215480360 H2 H 0.864775170 0.834223970 0.147505730 H3 H 0.611712600 0.924457720 0.170453890 H4 H 0.753061420 0.827562830 0.331289670 H5 H 0.991241930 0.770765650 0.068007610 H6 H 0.458318760 0.960778790 0.116362450 H7 H 0.756040040 0.756716850 0.455033230 H8 H 0.660033700 0.523284750 0.182150230 H9 H 0.779404880 0.486310630 0.112334070 H10 H 0.526341860 0.576542280 0.135282040 H11 H 0.667690360 0.479648580 0.296117860 H12 H 0.921892150 0.488142820 0.039436470 H13 H 0.388967700 0.678156020 0.087792360 H14 H 0.686688540 0.474094410 0.426462230 O1 O 1.036831960 0.611063020 0.008241240 O2 O 0.336868850 0.860632180 0.071758910 O3 O 0.727915460 0.592607750 0.516577880 N1 N 0.958695840 0.709350220 0.070797500 N2 N 0.460211700 0.887086070 0.116019890 N3 N 0.738670590 0.696219160 0.432808010 N4 N 0.921345910 0.557137340 0.055410010 N5 N 0.422861890 0.734873170 0.100632000 N6 N 0.701320870 0.544006030 0.417420260 #END data_T2_00483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1482 _cell_length_b 23.5616 _cell_length_c 22.7227 _cell_angle_alpha 90.0 _cell_angle_beta 108.336 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274031320 0.190620920 0.593534460 C2 C 0.126306890 0.192413190 0.528095940 C3 C 0.172839050 0.193902160 0.473067860 C4 C 0.016466150 0.195397090 0.418024530 C5 C -0.183553350 0.198165880 0.316438570 C6 C 0.226168260 0.241599480 0.627957430 C7 C 0.356683470 0.284463000 0.656912120 C8 C 0.284313910 0.327336600 0.685875180 C9 C 0.239334490 0.406463590 0.739330280 C10 C 0.222760070 0.137842700 0.624551010 C11 C 0.350385070 0.093452670 0.650618080 C12 C 0.275121100 0.049050010 0.676687510 C13 C 0.224795620 -0.032900560 0.724798710 C14 C -0.086958200 0.190621520 0.593532840 C15 C -0.070107770 0.192413480 0.528095170 C16 C -0.226694680 0.193902760 0.473066130 C17 C -0.180405140 0.195397340 0.418023740 C18 C 0.029752300 0.241599860 0.627956630 C19 C -0.042854580 0.284463590 0.656910270 C20 C 0.087442160 0.327337040 0.685874380 C21 C 0.026343940 0.137842970 0.624550180 C22 C -0.049150680 0.093453390 0.650616280 C23 C 0.078250250 0.049050240 0.676686750 H1 H 0.426593010 0.190621260 0.593533040 H2 H 0.324535220 0.193896540 0.473071910 H3 H 0.508375640 0.284459960 0.656912160 H4 H 0.502072830 0.093452810 0.650613570 H5 H 0.125364420 0.197526860 0.339854310 H6 H 0.512524850 0.388220590 0.727018120 H7 H 0.499198160 -0.014017950 0.713698500 H8 H -0.239523990 0.190622330 0.593530160 H9 H -0.378384360 0.193897530 0.473068570 H10 H -0.194548200 0.284460920 0.656908780 H11 H -0.200848690 0.093454040 0.650610540 H12 H -0.445642990 0.197527710 0.339851860 H13 H -0.058481400 0.388221110 0.727017100 H14 H -0.071808470 -0.014016500 0.713697260 O1 O -0.239651460 0.199694680 0.260339680 O2 O 0.268864190 0.450154400 0.768860040 O3 O 0.251353130 -0.078161130 0.751357770 N1 N 0.010019350 0.197075350 0.356248320 N2 N 0.372155860 0.375452040 0.718388240 N3 N 0.359707840 -0.000785430 0.705946570 N4 N -0.297509410 0.197075730 0.356247100 N5 N 0.064626650 0.375452670 0.718386710 N6 N 0.052178330 -0.000784970 0.705945050 #END data_T2_00484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9471 _cell_length_b 8.3711 _cell_length_c 28.1228 _cell_angle_alpha 90.0 _cell_angle_beta 52.4186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061891500 0.864525660 0.346005460 C2 C 0.122328010 0.915073390 0.335707450 C3 C 0.153552060 0.828979720 0.352534980 C4 C 0.208082920 0.895663400 0.339064310 C5 C 0.298546200 0.952048420 0.327442380 C6 C 0.015126810 1.000370730 0.381241670 C7 C -0.043809820 0.986023250 0.436371810 C8 C -0.079460350 1.124465990 0.461207010 C9 C -0.155429670 1.313272350 0.520273500 C10 C 0.076570280 0.864004800 0.284189070 C11 C 0.069322520 0.734977380 0.257703460 C12 C 0.085378290 0.758707830 0.200901950 C13 C 0.104841190 0.735800360 0.109299160 C14 C 0.103345140 1.136344120 0.292088450 C15 C 0.144882900 1.062970060 0.306371130 C16 C 0.199431840 1.129821260 0.292860990 C17 C 0.230690280 1.043903870 0.309659730 C18 C 0.037681820 1.148268460 0.351905220 C19 C 0.002070550 1.286867920 0.376697190 C20 C -0.056853020 1.272707020 0.431802550 C21 C 0.099125400 1.011902520 0.254852520 C22 C 0.115202510 1.035820530 0.198029290 C23 C 0.107985610 0.906947950 0.171497410 H1 H 0.044373430 0.749648260 0.368792790 H2 H 0.136133000 0.714751550 0.375186630 H3 H -0.061227120 0.871797580 0.459025890 H4 H 0.051907020 0.620754800 0.280360550 H5 H 0.247515590 0.741156630 0.369374530 H6 H -0.168102870 1.071854680 0.545908780 H7 H 0.070188210 0.543175180 0.169661180 H8 H 0.120865820 1.251222170 0.269302220 H9 H 0.216851850 1.244036650 0.270199170 H10 H 0.019492240 1.401085810 0.354037780 H11 H 0.132625720 1.150041990 0.175373000 H12 H 0.313086250 1.171114700 0.284089370 H13 H -0.102533130 1.501812840 0.460623260 H14 H 0.135757620 0.973134600 0.084376510 O1 O 0.342260830 0.942254380 0.329143290 O2 O -0.203629290 1.376600830 0.561005630 O3 O 0.109357460 0.682210880 0.066827720 N1 N 0.249871090 0.843209830 0.349196380 N2 N -0.138888970 1.152544530 0.514328190 N3 N 0.083985250 0.658042720 0.162401530 N4 N 0.285185610 1.074773300 0.303264050 N5 N -0.103574330 1.384108390 0.468396080 N6 N 0.119300000 0.889606560 0.116469230 #END data_T2_00485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.8273 _cell_length_b 12.3366 _cell_length_c 10.8744 _cell_angle_alpha 90.0 _cell_angle_beta 137.749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216604600 0.979255090 0.521923110 C2 C 0.063190160 0.978180190 0.368984650 C3 C -0.017585810 1.005077670 0.387284020 C4 C -0.155700460 0.998973830 0.231000420 C5 C -0.385580880 1.002095430 0.018787110 C6 C 0.259976310 0.865181930 0.527496710 C7 C 0.344695760 0.797032030 0.679109770 C8 C 0.372122400 0.695867160 0.656169660 C9 C 0.447764430 0.523563830 0.690051140 C10 C 0.256921700 1.054271780 0.456885180 C11 C 0.339026400 1.145140960 0.549087780 C12 C 0.363827610 1.203038120 0.466716580 C13 C 0.434617190 1.324301250 0.390906750 C14 C 0.114636830 0.920550240 0.211325650 C15 C 0.007709620 0.946238860 0.199988380 C16 C -0.130440940 0.940104750 0.043522900 C17 C -0.211310040 0.966958300 0.061611210 C18 C 0.204495330 0.833240240 0.358499360 C19 C 0.231839180 0.732058470 0.335344870 C20 C 0.316512680 0.663851260 0.486780200 C21 C 0.201440640 1.022330260 0.287887630 C22 C 0.226170580 1.080167530 0.205324950 C23 C 0.308218220 1.171022710 0.297327760 H1 H 0.259694670 1.004064750 0.653187570 H2 H 0.025269380 1.029755160 0.517802260 H3 H 0.387542860 0.821705830 0.809624530 H4 H 0.381864380 1.169810100 0.679598910 H5 H -0.258358980 1.044116240 0.293827670 H6 H 0.504581650 0.606024180 0.908376450 H7 H 0.492513520 1.339104200 0.634488660 H8 H 0.071538560 0.895739460 0.080056700 H9 H -0.173282800 0.915445350 -0.086993990 H10 H 0.188989420 0.707395390 0.204824610 H11 H 0.183312170 1.055499390 0.074801290 H12 H -0.419649750 0.951257970 -0.197470410 H13 H 0.343293650 0.513166110 0.417079740 H14 H 0.331225010 1.246244480 0.143192150 O1 O -0.497173760 1.012659540 -0.051633170 O2 O 0.504910870 0.437260120 0.755541310 O3 O 0.489044810 1.400117450 0.395797140 N1 N -0.262958480 1.019614150 0.201055080 N2 N 0.450669990 0.609822700 0.775888250 N3 N 0.439415740 1.295511750 0.519726640 N4 N -0.349825040 0.969603380 -0.063544440 N5 N 0.363802770 0.559811500 0.511288360 N6 N 0.352548460 1.245500840 0.255126410 #END data_T2_00486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 43.0332 _cell_length_b 11.8365 _cell_length_c 12.5656 _cell_angle_alpha 90.0 _cell_angle_beta 24.6471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721381380 0.537970520 0.783216920 C2 C 0.785423750 0.525393360 0.663331780 C3 C 0.784297240 0.460499570 0.759187380 C4 C 0.848513700 0.460111430 0.621319920 C5 C 0.938500700 0.431248470 0.468940640 C6 C 0.705629020 0.664679610 0.824031630 C7 C 0.637391620 0.716938630 1.055056860 C8 C 0.634482630 0.833725720 1.052375470 C9 C 0.600586510 1.021103290 1.149476270 C10 C 0.752590270 0.502313600 0.577886440 C11 C 0.723858440 0.418017860 0.601905990 C12 C 0.760467810 0.398210690 0.392164760 C13 C 0.799509200 0.333487220 0.107112410 C14 C 0.837631030 0.652741710 0.367357320 C15 C 0.848675250 0.587840500 0.437062100 C16 C 0.912959310 0.587525280 0.298924700 C17 C 0.911912280 0.522703670 0.394524130 C18 C 0.768880900 0.727127260 0.597760700 C19 C 0.766055110 0.843965590 0.594789290 C20 C 0.697881270 0.896318360 0.825579610 C21 C 0.815842260 0.564761150 0.351615110 C22 C 0.852521120 0.545044330 0.141641300 C23 C 0.823866240 0.460802790 0.165369400 H1 H 0.672252150 0.489464740 0.958970760 H2 H 0.735447880 0.412265000 0.933926240 H3 H 0.588543480 0.668705480 1.229799990 H4 H 0.675011540 0.369786670 0.776654730 H5 H 0.833125220 0.354342290 0.806824540 H6 H 0.523762190 0.894354050 1.429851320 H7 H 0.705885670 0.264830550 0.475558040 H8 H 0.886762160 0.701246670 0.191604390 H9 H 0.961809580 0.635747250 0.124163200 H10 H 0.814906570 0.892188990 0.420032030 H11 H 0.901373670 0.593270230 -0.033110150 H12 H 1.017007050 0.535885480 0.149024190 H13 H 0.707643420 1.075897740 0.772050520 H14 H 0.889766670 0.446375560 -0.182240830 O1 O 0.970689200 0.398026450 0.447413300 O2 O 0.564359390 1.107294280 1.265711100 O3 O 0.803571750 0.280448860 0.012302830 N1 N 0.866144570 0.405928200 0.661340410 N2 N 0.576773370 0.911049720 1.244117680 N3 N 0.747114200 0.322229860 0.351518700 N4 N 0.965178230 0.503702300 0.307067130 N5 N 0.675807160 1.008824050 0.889844690 N6 N 0.846148150 0.420004010 -0.002755030 #END data_T2_00487 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 26.0117 _cell_length_b 26.0117 _cell_length_c 19.9289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141935190 -0.002242520 0.838379020 C2 C 0.166128780 0.049479370 0.820020670 C3 C 0.211661140 0.056492060 0.784503690 C4 C 0.227266510 0.106858740 0.772822060 C5 C 0.269142170 0.180890000 0.740866280 C6 C 0.135760100 -0.002060240 0.914712060 C7 C 0.155757150 -0.038391940 0.958839000 C8 C 0.145815900 -0.031381220 1.026816580 C9 C 0.140539090 -0.037368250 1.141868510 C10 C 0.087486310 -0.001407470 0.809399480 C11 C 0.066900160 -0.037178020 0.764954190 C12 C 0.016368270 -0.029603620 0.744333840 C13 C -0.063821140 -0.034548410 0.695867530 C14 C 0.088669510 0.074880850 0.880789220 C15 C 0.137146780 0.091442220 0.843096120 C16 C 0.152707990 0.141850180 0.831442170 C17 C 0.198217130 0.148919160 0.795951110 C18 C 0.106777970 0.039902900 0.937787730 C19 C 0.096803440 0.046967130 1.005777910 C20 C 0.116766550 0.010679300 1.049945840 C21 C 0.058504130 0.040555720 0.832475060 C22 C 0.007946810 0.048180560 0.811892970 C23 C -0.012681080 0.012456690 0.767462830 H1 H 0.164448140 -0.034835820 0.820454970 H2 H 0.234039710 0.024081920 0.766678530 H3 H 0.178139140 -0.070799960 0.941014570 H4 H 0.089286160 -0.069583650 0.747130850 H5 H 0.298269680 0.107677510 0.717355000 H6 H 0.180528710 -0.092141340 1.084472620 H7 H -0.006554800 -0.089551360 0.676150840 H8 H 0.066159330 0.107476290 0.898712540 H9 H 0.130320660 0.174256800 0.849259460 H10 H 0.074419480 0.079375830 1.023595970 H11 H -0.014433250 0.080591540 0.829712430 H12 H 0.214014730 0.229670010 0.784438720 H13 H 0.096272780 0.029850470 1.151556720 H14 H -0.090810180 0.032440590 0.743235780 O1 O 0.300288220 0.210158950 0.716832830 O2 O 0.145637910 -0.052293170 1.199016560 O3 O -0.100080450 -0.048887450 0.662707480 N1 N 0.269726260 0.127269170 0.739850880 N2 N 0.159599270 -0.059634480 1.083248540 N3 N -0.015400130 -0.057220830 0.701328750 N4 N 0.224348760 0.192970900 0.775980300 N5 N 0.114222050 0.006067450 1.119378080 N6 N -0.060777480 0.008481160 0.737458150 #END data_T2_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 11.3515 _cell_length_b 11.807 _cell_length_c 17.9543 _cell_angle_alpha 90.0 _cell_angle_beta 72.2505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660669380 0.513684400 0.272856770 C2 C 0.524133570 0.513051580 0.321517340 C3 C 0.467158980 0.589211650 0.380701780 C4 C 0.341427560 0.574274180 0.418181870 C5 C 0.139393670 0.586466370 0.496846830 C6 C 0.711227400 0.396628200 0.283277090 C7 C 0.811601190 0.374866400 0.310310620 C8 C 0.843258220 0.261986850 0.315623230 C9 C 0.931695920 0.093431990 0.334911580 C10 C 0.663016130 0.520539130 0.187337180 C11 C 0.722808210 0.602992350 0.133710190 C12 C 0.713864710 0.594358880 0.058346000 C13 C 0.727363970 0.618202840 -0.071260440 C14 C 0.538373560 0.351597620 0.234208450 C15 C 0.457592480 0.424859970 0.300488610 C16 C 0.331805250 0.409818240 0.337926710 C17 C 0.274731690 0.485877600 0.397104250 C18 C 0.644685850 0.308435940 0.262248340 C19 C 0.676245820 0.195471200 0.267535200 C20 C 0.776562270 0.173589890 0.294545750 C21 C 0.596474440 0.432346940 0.166308360 C22 C 0.587453730 0.423597990 0.090935090 C23 C 0.647169030 0.505962500 0.037268360 H1 H 0.712351570 0.582187140 0.289192950 H2 H 0.518552840 0.657327060 0.396934350 H3 H 0.862989400 0.442981160 0.326549060 H4 H 0.774190140 0.671106130 0.149955560 H5 H 0.274996710 0.701662540 0.506852520 H6 H 1.000359090 0.250289170 0.358592620 H7 H 0.813266110 0.730726830 -0.013244930 H8 H 0.486684990 0.283095940 0.217876860 H9 H 0.280417820 0.341711740 0.321678270 H10 H 0.624852880 0.127364010 0.251292530 H11 H 0.536054990 0.355489300 0.074699220 H12 H 0.081551270 0.445276280 0.445719030 H13 H 0.806915820 -0.006097690 0.297457570 H14 H 0.619822810 0.474338950 -0.074378930 O1 O 0.046239590 0.617607160 0.546107930 O2 O 0.998963990 0.024758840 0.351369260 O3 O 0.753216050 0.655788870 -0.137009760 N1 N 0.257587840 0.633415690 0.478347220 N2 N 0.936070570 0.211206540 0.339677740 N3 N 0.761099880 0.660578420 -0.008138310 N4 N 0.153403600 0.495333140 0.445422230 N5 N 0.831885860 0.073123800 0.306753240 N6 N 0.656915010 0.522495770 -0.041063020 #END data_T2_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 29.2325 _cell_length_b 11.2577 _cell_length_c 23.1816 _cell_angle_alpha 90.0 _cell_angle_beta 44.5109 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076639800 0.129507000 0.849954110 C2 C 0.016334850 0.209569870 0.903582020 C3 C -0.047135050 0.174726360 0.973691730 C4 C -0.095457290 0.261293940 1.014108760 C5 C -0.191261470 0.368052410 1.101661140 C6 C 0.106800610 0.138686160 0.762635620 C7 C 0.119409740 0.044225500 0.714203300 C8 C 0.147189750 0.071164620 0.636050350 C9 C 0.191840570 0.067875260 0.504779900 C10 C 0.125237200 0.187985340 0.847508500 C11 C 0.153327320 0.134994260 0.870472850 C12 C 0.196586900 0.203415240 0.863740820 C13 C 0.269803520 0.276687090 0.864288610 C14 C 0.103618840 0.345517690 0.797105650 C15 C 0.031014310 0.327101470 0.874827030 C16 C -0.017275250 0.413801360 0.915200420 C17 C -0.080743730 0.379098810 0.985286990 C18 C 0.121480100 0.256218490 0.733880410 C19 C 0.149269720 0.283303080 0.655711500 C20 C 0.161903300 0.188969670 0.607228380 C21 C 0.139916700 0.305517820 0.818753380 C22 C 0.183187160 0.374070430 0.811981230 C23 C 0.211300480 0.321219860 0.834919090 H1 H 0.065235470 0.038215850 0.872290980 H2 H -0.058467480 0.083956490 0.995900120 H3 H 0.108072700 -0.046543610 0.736413800 H4 H 0.141985020 0.044225820 0.892685540 H5 H -0.188821340 0.186181120 1.119957380 H6 H 0.161915680 -0.088632980 0.573508210 H7 H 0.233274810 0.102542520 0.902655250 H8 H 0.115018790 0.436810280 0.774772100 H9 H -0.005933980 0.504573080 0.892993870 H10 H 0.160606490 0.374075510 0.633506980 H11 H 0.194518950 0.464843460 0.789778420 H12 H -0.146146150 0.527863440 1.036362470 H13 H 0.204592410 0.253048960 0.489912050 H14 H 0.275951120 0.444224230 0.819058570 O1 O -0.248230320 0.394480250 1.157968720 O2 O 0.212446770 0.033529010 0.440240430 O3 O 0.306164690 0.284629700 0.872562820 N1 N -0.162325730 0.257290900 1.084219150 N2 N 0.165740110 0.000235470 0.573082590 N3 N 0.232503610 0.179044860 0.880935940 N4 N -0.139341930 0.441311580 1.039197200 N5 N 0.188723550 0.184256260 0.528060750 N6 N 0.255487110 0.363065880 0.835914170 #END data_T2_00490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1589 _cell_length_b 14.8021 _cell_length_c 19.047 _cell_angle_alpha 90.0 _cell_angle_beta 91.9529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126803910 0.243875170 0.747055100 C2 C 0.111770580 0.282041980 0.821190690 C3 C 0.214651530 0.262322690 0.878946580 C4 C 0.180306240 0.304191030 0.942162630 C5 C 0.176812910 0.354560630 1.056459420 C6 C -0.037845990 0.199035200 0.728307790 C7 C -0.060806750 0.109496490 0.707952880 C8 C -0.221018710 0.081535910 0.693033810 C9 C -0.456790350 0.003040520 0.663122160 C10 C 0.139533140 0.325496290 0.698284230 C11 C 0.265752690 0.342309890 0.652706280 C12 C 0.254764620 0.420729990 0.612563340 C13 C 0.294403230 0.538572410 0.536102070 C14 C -0.117353380 0.353459960 0.756738950 C15 C -0.021075660 0.341667200 0.826459530 C16 C -0.055575350 0.383608330 0.889664320 C17 C 0.047151240 0.363954900 0.947443770 C18 C -0.170693190 0.258660690 0.733576750 C19 C -0.331036360 0.230783440 0.718670880 C20 C -0.354174300 0.141299700 0.698315010 C21 C 0.006686000 0.385121940 0.703553180 C22 C -0.004475660 0.463596010 0.663424190 C23 C 0.121609920 0.480493770 0.617844400 H1 H 0.229991690 0.197561490 0.742964950 H2 H 0.317256580 0.216279340 0.874871870 H3 H 0.041796660 0.063450970 0.703883380 H4 H 0.368353880 0.296261550 0.648642790 H5 H 0.355375370 0.263169180 1.023064770 H6 H -0.224687840 -0.058645610 0.662956550 H7 H 0.463041340 0.431638490 0.546686860 H8 H -0.220540370 0.399773220 0.760833960 H9 H -0.158166460 0.429663280 0.893728430 H10 H -0.433629160 0.276836240 0.722740080 H11 H -0.107071340 0.509645800 0.667499130 H12 H -0.030828690 0.436508760 1.038382370 H13 H -0.610892520 0.114694120 0.678272500 H14 H 0.076835170 0.604977200 0.562003350 O1 O 0.211650220 0.365874810 1.118119620 O2 O -0.550222290 -0.056804310 0.645133160 O3 O 0.353073140 0.587155300 0.492428550 N1 N 0.256099960 0.299860490 1.008577330 N2 N -0.286485580 -0.001164050 0.671746960 N3 N 0.356777020 0.457423580 0.562974550 N4 N 0.048101160 0.393216500 1.016826830 N5 N -0.494484710 0.092191760 0.679996890 N6 N 0.148778010 0.550779680 0.571224420 #END data_T2_00491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.23 _cell_length_b 12.4803 _cell_length_c 37.4307 _cell_angle_alpha 90.0 _cell_angle_beta 44.9841 _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 0.998896550 0.771979600 0.606748110 C2 C 0.881590490 0.881062050 0.632298960 C3 C 0.962665740 0.947442920 0.648973170 C4 C 0.830241480 1.043977270 0.671357190 C5 C 0.679012770 1.208973420 0.710187790 C6 C 0.772327630 0.691955350 0.638759850 C7 C 0.761486260 0.599291540 0.660875080 C8 C 0.537138620 0.536742920 0.688695650 C9 C 0.216291490 0.408144730 0.737551930 C10 C 1.083054350 0.779591940 0.556114410 C11 C 1.333506380 0.760660180 0.508737230 C12 C 1.370520010 0.771870480 0.467049010 C13 C 1.532040650 0.779407360 0.387620620 C14 C 0.619071540 0.825599260 0.616890580 C15 C 0.674927470 0.910236410 0.637817410 C16 C 0.542285520 1.006787710 0.660198530 C17 C 0.623098110 1.073219530 0.676888450 C18 C 0.565663010 0.721129890 0.644278420 C19 C 0.341101590 0.658637130 0.672100570 C20 C 0.329994260 0.565985100 0.694227090 C21 C 0.876389850 0.808766600 0.561632930 C22 C 0.913123720 0.820005260 0.519962750 C23 C 1.163377180 0.801112640 0.472580240 H1 H 1.159418100 0.749321200 0.602462830 H2 H 1.122290880 0.924910380 0.644705730 H3 H 0.921102140 0.576762990 0.656611040 H4 H 1.493111080 0.738135920 0.504477270 H5 H 0.990399000 1.131906450 0.693853270 H6 H 0.566788850 0.398740320 0.718900700 H7 H 1.771352550 0.738655810 0.398543390 H8 H 0.458544910 0.848262900 0.621178160 H9 H 0.382695470 1.029319100 0.664455050 H10 H 0.181502380 0.681172410 0.676360470 H11 H 0.753512660 0.842544300 0.524226770 H12 H 0.389598150 1.216721070 0.709896330 H13 H -0.034010790 0.483553100 0.734943030 H14 H 1.170549910 0.823468210 0.414586540 O1 O 0.652695280 1.292015600 0.730103940 O2 O 0.096325190 0.329044040 0.762996860 O3 O 1.678442890 0.775513700 0.342229850 N1 N 0.859491730 1.127209690 0.691730280 N2 N 0.463236120 0.441424390 0.715165450 N3 N 1.589942550 0.759341930 0.415510670 N4 N 0.535917220 1.172888420 0.700370530 N5 N 0.139660570 0.487103400 0.723806010 N6 N 1.266367270 0.805021130 0.424151100 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.5324 _cell_length_b 7.8852 _cell_length_c 28.0191 _cell_angle_alpha 90.0 _cell_angle_beta 59.1523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300799770 0.790461860 0.845474640 C2 C 0.262377970 0.921678070 0.890701460 C3 C 0.202285080 0.896948230 0.937132290 C4 C 0.175200050 1.032708060 0.973602700 C5 C 0.110791240 1.213214490 1.045258750 C6 C 0.315978360 0.872090660 0.790466100 C7 C 0.300958370 0.805667000 0.752595340 C8 C 0.318963180 0.899716500 0.704743910 C9 C 0.337775530 1.003229610 0.620781600 C10 C 0.364226680 0.772853880 0.843129410 C11 C 0.389763060 0.623001220 0.849563030 C12 C 0.448330390 0.633603770 0.846031640 C13 C 0.542002650 0.583110620 0.843869260 C14 C 0.359553150 1.075975120 0.827738030 C15 C 0.294345850 1.077025970 0.881050870 C16 C 0.267311880 1.212946740 0.917501850 C17 C 0.207242250 1.188417100 0.963929730 C18 C 0.347946370 1.027439680 0.780815460 C19 C 0.365985760 1.121668950 0.732964810 C20 C 0.351005340 1.055426080 0.695070830 C21 C 0.396194730 0.928202940 0.833478810 C22 C 0.454790060 0.939001470 0.829932500 C23 C 0.480372550 0.789312420 0.836358690 H1 H 0.275967080 0.669799010 0.852971920 H2 H 0.177601340 0.776962990 0.944585440 H3 H 0.276270260 0.685688260 0.760050340 H4 H 0.365069830 0.503029970 0.857019980 H5 H 0.082862140 0.963743700 1.041655920 H6 H 0.290672640 0.771493280 0.653043520 H7 H 0.477630540 0.386889720 0.857292780 H8 H 0.384382080 1.196643140 0.820243330 H9 H 0.292005970 1.332914890 0.910048940 H10 H 0.390675560 1.241643470 0.725513680 H11 H 0.479474930 1.058983590 0.822483010 H12 H 0.175797460 1.415363870 1.013600400 H13 H 0.383609280 1.223111940 0.624987040 H14 H 0.570566570 0.838509620 0.829236030 O1 O 0.066375290 1.269902230 1.087500520 O2 O 0.339327500 1.017384180 0.577080860 O3 O 0.584879020 0.512238360 0.845355670 N1 N 0.117286330 1.051367290 1.022840580 N2 N 0.311661260 0.871551080 0.659341710 N3 N 0.486547170 0.511791770 0.850375140 N4 N 0.167338870 1.294597290 1.007730600 N5 N 0.361713430 1.114781750 0.644231850 N6 N 0.536599480 0.755022470 0.835265340 #END data_T2_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 17.4223 _cell_length_b 13.0307 _cell_length_c 12.3596 _cell_angle_alpha 90.0 _cell_angle_beta 63.731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292657450 0.348041160 0.906554040 C2 C 0.311381190 0.437012100 0.817680380 C3 C 0.361752850 0.432115630 0.693521430 C4 C 0.370969980 0.521937950 0.628057810 C5 C 0.405966500 0.646369680 0.481606780 C6 C 0.321334770 0.383808780 1.000832470 C7 C 0.380088810 0.334172800 1.030704870 C8 C 0.397680720 0.379241110 1.119315290 C9 C 0.448122610 0.421068800 1.257217790 C10 C 0.195154970 0.338527090 0.972595570 C11 C 0.147810420 0.250829770 0.978682960 C12 C 0.059279190 0.257830020 1.043492540 C13 C -0.086138850 0.229401960 1.137462380 C14 C 0.219408770 0.516543820 1.011028510 C15 C 0.271526390 0.528694470 0.874525260 C16 C 0.280683000 0.618609910 0.809151170 C17 C 0.331022510 0.613833460 0.685034770 C18 C 0.281479850 0.475491800 1.057677660 C19 C 0.299018160 0.520669130 1.146335600 C20 C 0.357733390 0.471136910 1.176292390 C21 C 0.155299920 0.430210150 1.029440730 C22 C 0.066740360 0.437325060 1.094313170 C23 C 0.019331750 0.349725290 1.100469420 H1 H 0.323616110 0.276829320 0.862396810 H2 H 0.392524640 0.361303420 0.649624490 H3 H 0.410865810 0.263364830 0.986801530 H4 H 0.178593680 0.180026660 0.934772420 H5 H 0.451227720 0.495012320 0.439300460 H6 H 0.489814900 0.288743080 1.149382830 H7 H 0.000705760 0.113284110 1.039719160 H8 H 0.188453610 0.587759300 1.055178900 H9 H 0.249894540 0.689412160 0.853057010 H10 H 0.268234840 0.591475530 1.190235200 H11 H 0.035963280 0.508136320 1.138206170 H12 H 0.335363910 0.761547050 0.604556740 H13 H 0.373949930 0.555276700 1.314641590 H14 H -0.115158000 0.379818390 1.204977790 O1 O 0.436322670 0.689711130 0.384999430 O2 O 0.486996360 0.418783670 1.317655790 O3 O -0.155414320 0.188334790 1.173605750 N1 N 0.415618840 0.543837080 0.505659280 N2 N 0.451722080 0.350903730 1.169848160 N3 N -0.005779160 0.186773570 1.067302450 N4 N 0.353217640 0.687385220 0.594661920 N5 N 0.389321310 0.494452280 1.258850340 N6 N -0.068180210 0.330322170 1.156304710 #END data_T2_00494 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 15.3351 _cell_length_b 7.1096 _cell_length_c 22.692 _cell_angle_alpha 90.0 _cell_angle_beta 68.8212 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231077520 0.840064870 0.822055980 C2 C 0.292948730 0.707062480 0.771066340 C3 C 0.346276250 0.756076400 0.709091050 C4 C 0.398094550 0.613960130 0.669798540 C5 C 0.494378580 0.435103670 0.587368740 C6 C 0.133006070 0.754144310 0.845361020 C7 C 0.051811510 0.842747410 0.845863830 C8 C -0.030920770 0.740233710 0.869069920 C9 C -0.182949340 0.634478700 0.901989420 C10 C 0.265440360 0.826462950 0.877361900 C11 C 0.295638210 0.975861820 0.904754810 C12 C 0.324332600 0.934157050 0.954853000 C13 C 0.377957020 0.940627860 1.037401680 C14 C 0.228379570 0.500028360 0.862440490 C15 C 0.291480720 0.522048380 0.793039700 C16 C 0.343290230 0.379732970 0.753787650 C17 C 0.396623190 0.428515920 0.691822980 C18 C 0.131537970 0.569128950 0.867334470 C19 C 0.048825600 0.466399900 0.890560790 C20 C -0.032392340 0.554788970 0.891094330 C21 C 0.263972390 0.641447500 0.899335370 C22 C 0.292652110 0.599516400 0.949451540 C23 C 0.322861240 0.748713300 0.976877420 H1 H 0.232219070 0.983771180 0.804986280 H2 H 0.347413270 0.898971140 0.692125820 H3 H 0.052949310 0.985636950 0.828894060 H4 H 0.296776570 1.118745440 0.887779820 H5 H 0.474150800 0.723889210 0.576966540 H6 H -0.145945790 0.906424600 0.865008580 H7 H 0.367580570 1.186691020 0.988964260 H8 H 0.227240630 0.356317820 0.879506070 H9 H 0.342160250 0.236851450 0.770762480 H10 H 0.047696330 0.323513320 0.907531170 H11 H 0.291522900 0.456623720 0.966416930 H12 H 0.469883230 0.186025000 0.640846260 H13 H -0.150214370 0.368561530 0.928889740 H14 H 0.363311070 0.648826980 1.052844920 O1 O 0.547956250 0.387537390 0.535767030 O2 O -0.266501000 0.627293330 0.914098280 O3 O 0.407991920 0.995400040 1.076899290 N1 N 0.457514570 0.613700900 0.606786440 N2 N -0.122513030 0.784432140 0.876208470 N3 N 0.357801750 1.046596170 0.992166940 N4 N 0.455216170 0.324022210 0.641190420 N5 N -0.124811440 0.494752860 0.910612090 N6 N 0.355503560 0.756916760 1.026570670 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8221 _cell_length_b 12.5493 _cell_length_c 18.4784 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.777286110 0.294609340 0.983070800 C2 C 0.814977800 0.191575700 1.001009040 C3 C 0.806806510 0.130619350 1.063316910 C4 C 0.845994890 0.039106880 1.069514370 C5 C 0.897655900 -0.116442780 1.105460040 C6 C 0.831462990 0.379227230 0.969915750 C7 C 0.837163480 0.476093230 1.006080030 C8 C 0.890221850 0.542439870 0.986121150 C9 C 0.967471680 0.678224320 0.973788490 C10 C 0.743023250 0.275860590 0.909996470 C11 C 0.674357210 0.285768530 0.895785660 C12 C 0.653030620 0.265127290 0.825442290 C13 C 0.592996180 0.240361530 0.720121560 C14 C 0.861534700 0.240269380 0.883216020 C15 C 0.860817480 0.162009390 0.946677860 C16 C 0.900050580 0.070477340 0.952800160 C17 C 0.891941120 0.009471770 1.015056880 C18 C 0.877303040 0.349660790 0.915584300 C19 C 0.930408560 0.415950410 0.895562200 C20 C 0.936168340 0.512804850 0.931663650 C21 C 0.788863280 0.246293990 0.855664940 C22 C 0.767601860 0.225626250 0.785268490 C23 C 0.698976710 0.235492270 0.770984880 H1 H 0.741681470 0.317572450 1.025273740 H2 H 0.771398600 0.153453430 1.105272020 H3 H 0.801758820 0.498924090 1.048039120 H4 H 0.638956420 0.308596000 0.937749440 H5 H 0.824411750 -0.041028800 1.169873080 H6 H 0.888323950 0.686495370 1.049322220 H7 H 0.545495300 0.285608790 0.817099320 H8 H 0.897141400 0.217301590 0.841016270 H9 H 0.935447490 0.047642140 0.910834630 H10 H 0.965808670 0.393112090 0.853600570 H11 H 0.803005970 0.202785060 0.743311410 H12 H 0.957674730 -0.126982790 1.011924230 H13 H 1.021586340 0.600543050 0.891372240 H14 H 0.678758570 0.199657010 0.659149970 O1 O 0.913498200 -0.194159850 1.140346900 O2 O 0.997437730 0.761400180 0.982005110 O3 O 0.547155330 0.234849470 0.676999480 N1 N 0.850523330 -0.038151900 1.123233640 N2 N 0.910311780 0.642357370 1.010479300 N3 N 0.589639440 0.267408430 0.793257290 N4 N 0.922295000 -0.084444290 1.038166640 N5 N 0.982083790 0.596064760 0.925412580 N6 N 0.661411350 0.221115620 0.708190400 #END data_T2_00496 loop_ _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 19.5748 _cell_length_b 11.4462 _cell_length_c 9.7495 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503861700 0.489151040 0.752939820 C2 C 0.461968440 0.567880600 0.658078550 C3 C 0.391679770 0.561891120 0.637761930 C4 C 0.363033200 0.641713100 0.546817670 C5 C 0.291979950 0.751555040 0.409779180 C6 C 0.558944060 0.433198640 0.663098040 C7 C 0.570212330 0.313930430 0.646985830 C8 C 0.623145290 0.280453010 0.560259890 C9 C 0.702651810 0.181201820 0.431026250 C10 C 0.541354870 0.570787530 0.851754780 C11 C 0.537811160 0.567240450 0.994269630 C12 C 0.575923120 0.649517260 1.066207600 C13 C 0.628073010 0.763905420 1.229801490 C14 C 0.577974210 0.641824510 0.627319920 C15 C 0.502293240 0.650950360 0.589728810 C16 C 0.473705630 0.730866160 0.498729290 C17 C 0.403451720 0.724976040 0.478309080 C18 C 0.599269080 0.516268830 0.594747670 C19 C 0.652238920 0.482907330 0.507951590 C20 C 0.663563910 0.363715900 0.491750790 C21 C 0.581679900 0.653857920 0.783404490 C22 C 0.619837360 0.736216210 0.855236010 C23 C 0.616341570 0.732780030 0.997699230 H1 H 0.472537950 0.424627880 0.806027000 H2 H 0.360538970 0.497740200 0.690562320 H3 H 0.539068260 0.249779010 0.699777580 H4 H 0.506663390 0.503088040 1.047051190 H5 H 0.254399990 0.615085510 0.532822420 H6 H 0.630375460 0.092926190 0.552285600 H7 H 0.562084170 0.626403640 1.283550050 H8 H 0.609294420 0.706349070 0.574226660 H9 H 0.504850790 0.795026610 0.445955190 H10 H 0.683380910 0.547067230 0.455169030 H11 H 0.650975980 0.800374820 0.802443110 H12 H 0.371630090 0.856582030 0.334119140 H13 H 0.747606880 0.334422240 0.353584200 H14 H 0.679315540 0.867898710 1.084846680 O1 O 0.241581800 0.789223370 0.353018570 O2 O 0.735405920 0.103402370 0.378595340 O3 O 0.645702400 0.804097390 1.339058810 N1 N 0.296174490 0.659800210 0.503575820 N2 N 0.647850450 0.171379440 0.521765740 N3 N 0.583988800 0.670360310 1.205776960 N4 N 0.359311480 0.789863620 0.396559960 N5 N 0.710987210 0.301442790 0.414749060 N6 N 0.647125600 0.800424030 1.098760530 #END data_T2_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 17.1796 _cell_length_b 15.9178 _cell_length_c 16.0524 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239694370 0.061098390 0.125486820 C2 C 0.327997680 0.053451390 0.135093210 C3 C 0.383339240 0.078348290 0.076786090 C4 C 0.461172470 0.066045620 0.097361940 C5 C 0.595007350 0.059565000 0.100887810 C6 C 0.207019720 -0.027537300 0.137021190 C7 C 0.160619700 -0.070763580 0.080329560 C8 C 0.136683070 -0.151199140 0.102527350 C9 C 0.082692450 -0.283411010 0.109050830 C10 C 0.211408100 0.112136380 0.200339910 C11 C 0.168726390 0.186370950 0.196888690 C12 C 0.148515250 0.223427940 0.272338310 C13 C 0.101404560 0.308061400 0.377142870 C14 C 0.279681390 -0.005078690 0.265852430 C15 C 0.349754510 0.017444400 0.211466350 C16 C 0.427595750 0.005105300 0.232139150 C17 C 0.482979920 0.029954960 0.173912650 C18 C 0.228776750 -0.063544630 0.213394750 C19 C 0.204876820 -0.144007320 0.235684210 C20 C 0.158490590 -0.187290110 0.179078100 C21 C 0.233165170 0.076129150 0.276713570 C22 C 0.212983190 0.113127440 0.352242400 C23 C 0.170322610 0.187337400 0.348888880 H1 H 0.222797360 0.089066110 0.066163500 H2 H 0.366532070 0.106163490 0.017806930 H3 H 0.143817370 -0.042951230 0.021347490 H4 H 0.151929550 0.214179760 0.137903110 H5 H 0.535047540 0.109238910 -0.002116570 H6 H 0.066015430 -0.204752770 0.005360470 H7 H 0.083165720 0.336743410 0.250794090 H8 H 0.296583370 -0.033047320 0.325173700 H9 H 0.444395080 -0.022696360 0.291127140 H10 H 0.221680900 -0.171811800 0.294669350 H11 H 0.229792440 0.085319120 0.411224150 H12 H 0.598298230 0.004561170 0.219911640 H13 H 0.129264420 -0.309430350 0.227389460 H14 H 0.146414990 0.232064600 0.472822500 O1 O 0.662894000 0.065951600 0.081698150 O2 O 0.046843760 -0.346451500 0.091523320 O3 O 0.069378970 0.364771610 0.413882520 N1 N 0.529800890 0.083228440 0.054719580 N2 N 0.091084140 -0.210479830 0.061708340 N3 N 0.107105270 0.296011030 0.291282310 N4 N 0.563865860 0.026851980 0.174297930 N5 N 0.125149470 -0.266856610 0.181286490 N6 N 0.141170630 0.239634450 0.410860700 #END data_T2_00498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7373 _cell_length_b 12.4206 _cell_length_c 21.7238 _cell_angle_alpha 90.0 _cell_angle_beta 40.3151 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738663290 0.897602640 0.955224210 C2 C 0.893890220 0.918280210 0.861641180 C3 C 0.959221010 0.908889120 0.770808810 C4 C 1.102043240 0.931347630 0.694376220 C5 C 1.331819450 0.958870090 0.547017080 C6 C 0.734348570 0.812168410 1.008138340 C7 C 0.665511150 0.713521260 1.040507990 C8 C 0.674124440 0.646712760 1.087313060 C9 C 0.656199160 0.509502160 1.167400340 C10 C 0.681991390 1.001134580 1.013444710 C11 C 0.569168100 1.061401270 1.050241930 C12 C 0.533793320 1.153548570 1.101467580 C13 C 0.434690020 1.309708390 1.189708430 C14 C 0.876485020 0.954284330 0.980884410 C15 C 0.968878920 0.949120820 0.875603110 C16 C 1.111758330 0.971623020 0.799208980 C17 C 1.177206310 0.962260010 0.708370560 C18 C 0.809337870 0.843009060 1.022100280 C19 C 0.818050310 0.776255860 1.068908240 C20 C 0.749287800 0.677624880 1.101307390 C21 C 0.756980750 1.031975440 1.027406620 C22 C 0.721706370 1.124135280 1.078642100 C23 C 0.608956150 1.184460930 1.115461950 H1 H 0.680420460 0.873646720 0.944376250 H2 H 0.901297020 0.885079840 0.760031710 H3 H 0.607596170 0.689707980 1.029724510 H4 H 0.511263410 1.037582970 1.039451230 H5 H 1.178518200 0.911260570 0.562300250 H6 H 0.559974040 0.499868260 1.130271190 H7 H 0.357212160 1.232460990 1.150670130 H8 H 0.934736200 0.978238860 0.991726030 H9 H 1.169663970 0.995450880 0.809997030 H10 H 0.875964750 0.800079750 1.079690090 H11 H 0.779630760 1.147953860 1.089417160 H12 H 1.396522130 1.000918940 0.602889340 H13 H 0.777975230 0.589527010 1.170862510 H14 H 0.575214320 1.322118120 1.191261030 O1 O 1.437955680 0.965533780 0.461776450 O2 O 0.625524920 0.425203230 1.207778700 O3 O 0.359224070 1.387419850 1.234559620 N1 N 1.197794290 0.930007510 0.596576300 N2 N 0.619233780 0.545190170 1.127836290 N3 N 0.429546700 1.230424540 1.146942310 N4 N 1.315204970 0.978295170 0.618436630 N5 N 0.736645240 0.593477430 1.149696120 N6 N 0.546958140 1.278712170 1.168802210 #END data_T2_00499 loop_ _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 12.5276 _cell_length_b 13.1943 _cell_length_c 15.2751 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.032882940 0.646710440 0.725638340 C2 C -0.071402880 0.695455560 0.694969700 C3 C -0.133553560 0.663560500 0.624652640 C4 C -0.226092250 0.718252920 0.607245900 C5 C -0.383609700 0.781403950 0.552004240 C6 C 0.116850840 0.730871520 0.724406750 C7 C 0.213028650 0.728770860 0.678837000 C8 C 0.278855590 0.813259330 0.686192650 C9 C 0.413607310 0.931389060 0.676660280 C10 C 0.016241670 0.619137480 0.821944750 C11 C 0.027779870 0.523079440 0.858381470 C12 C 0.008937860 0.513586260 0.947760400 C13 C -0.012580860 0.458263800 1.089608260 C14 C -0.021157100 0.800754180 0.819807340 C15 C -0.100805970 0.779270840 0.746207280 C16 C -0.193363610 0.834052020 0.728876550 C17 C -0.255563770 0.802263040 0.658602610 C18 C 0.087447570 0.814687440 0.775644550 C19 C 0.153217780 0.899264190 0.783061900 C20 C 0.249384160 0.897269820 0.737549280 C21 C -0.013161750 0.702953380 0.873182640 C22 C -0.032030460 0.693571940 0.962605720 C23 C -0.020533590 0.597596150 0.999117050 H1 H 0.055719220 0.581608480 0.685837810 H2 H -0.110845290 0.598822770 0.585089290 H3 H 0.235733540 0.664036630 0.639268070 H4 H 0.050481180 0.458349410 0.818805940 H5 H -0.307960510 0.654697610 0.496178370 H6 H 0.421898310 0.792004700 0.610308630 H7 H 0.031699550 0.358860840 0.988350940 H8 H -0.043998190 0.865858130 0.859603610 H9 H -0.216072570 0.898776850 0.768455360 H10 H 0.130505560 0.963992470 0.822635240 H11 H -0.054745730 0.758304650 1.002172590 H12 H -0.393440100 0.898361440 0.645133600 H13 H 0.336420440 1.035668060 0.759265350 H14 H -0.053777800 0.602525300 1.137306640 O1 O -0.462458640 0.793081350 0.507317720 O2 O 0.496168050 0.973419910 0.657228950 O3 O -0.016345020 0.404513340 1.153758100 N1 N -0.304643240 0.707496300 0.543608550 N2 N 0.378049550 0.835937720 0.650354270 N3 N 0.013097890 0.430789550 1.003972550 N4 N -0.350680120 0.838726830 0.623831890 N5 N 0.332012450 0.967168630 0.730577160 N6 N -0.032939420 0.562020380 1.084195700 #END data_T2_00500 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 11.5061 _cell_length_b 11.7813 _cell_length_c 19.1624 _cell_angle_alpha 90.0 _cell_angle_beta 69.161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807488580 0.660798290 0.942361950 C2 C 0.767469320 0.691768070 1.025109350 C3 C 0.775960460 0.621839290 1.081639310 C4 C 0.734404520 0.665950890 1.153693140 C5 C 0.679533020 0.697564200 1.279906430 C6 C 0.692856610 0.677941560 0.920769620 C7 C 0.638580500 0.596377940 0.889552830 C8 C 0.534253970 0.628858700 0.873833690 C9 C 0.363554680 0.639010570 0.838051710 C10 C 0.901280940 0.751454950 0.900068870 C11 C 1.022271880 0.731707620 0.851470730 C12 C 1.093257160 0.826018590 0.818371700 C13 C 1.246113370 0.950284370 0.750517310 C14 C 0.718469710 0.863715140 0.969950530 C15 C 0.719034170 0.802175390 1.040120180 C16 C 0.677436820 0.846422420 1.112173520 C17 C 0.685856820 0.776614910 1.168738890 C18 C 0.644420970 0.788349500 0.935780600 C19 C 0.540055800 0.820963410 0.920087520 C20 C 0.485705790 0.739522810 0.888879530 C21 C 0.852845440 0.861863040 0.915079870 C22 C 0.923747510 0.956291750 0.882005200 C23 C 1.044709640 0.936682390 0.833417380 H1 H 0.845108600 0.575039330 0.930704880 H2 H 0.813379050 0.536575370 1.070041010 H3 H 0.675992920 0.511111320 0.877959810 H4 H 1.059676810 0.646437670 0.839883730 H5 H 0.756990610 0.542546100 1.230729810 H6 H 0.467719760 0.488943560 0.826203640 H7 H 1.275699520 0.773912000 0.746084310 H8 H 0.680846350 0.949472390 0.981612620 H9 H 0.640041680 0.931695500 1.123761690 H10 H 0.502654570 0.906233810 0.931680840 H11 H 0.886338440 1.041558930 0.893604290 H12 H 0.616182180 0.863516870 1.274368800 H13 H 0.326912270 0.809915040 0.869840910 H14 H 1.134890070 1.094882840 0.789722080 O1 O 0.662636270 0.684466140 1.345451150 O2 O 0.282707470 0.614067050 0.814124560 O3 O 1.343937280 0.988353580 0.708901760 N1 N 0.729452010 0.620429900 1.221641700 N2 N 0.458861200 0.570286180 0.843263580 N3 N 1.214616640 0.836837460 0.768303530 N4 N 0.653616660 0.793295990 1.245144320 N5 N 0.383025230 0.743152090 0.866766630 N6 N 1.138780970 1.009703690 0.791806560 #END data_T2_00501 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 9.9977 _cell_length_b 9.0143 _cell_length_c 40.4543 _cell_angle_alpha 90.0 _cell_angle_beta 135.5111 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182417940 0.904882520 0.645066710 C2 C 0.351627910 0.903803620 0.651004810 C3 C 0.484112720 0.789878560 0.670799760 C4 C 0.628254880 0.810209830 0.672998620 C5 C 0.889230480 0.789127010 0.684749350 C6 C 0.205217460 1.044323670 0.670270940 C7 C 0.214590810 1.048584580 0.706275560 C8 C 0.235571920 1.187129210 0.724682720 C9 C 0.269223300 1.384205810 0.766340280 C10 C 0.004514600 0.929873840 0.592500350 C11 C -0.154835140 0.837869500 0.563108360 C12 C -0.302608130 0.880117980 0.516102970 C13 C -0.580401940 0.899467380 0.437035330 C14 C 0.203076240 1.143767210 0.613747100 C15 C 0.362867750 1.033781090 0.633963740 C16 C 0.506976500 1.054269910 0.636135960 C17 C 0.639520850 0.940489410 0.655917900 C18 C 0.216457630 1.174302040 0.653229830 C19 C 0.237455120 1.312978580 0.671611440 C20 C 0.246838310 1.317409240 0.707602100 C21 C 0.015754680 1.059852170 0.575459160 C22 C -0.131970830 1.102262210 0.528444520 C23 C -0.291342320 1.010397280 0.499022270 H1 H 0.173693610 0.803922250 0.658304050 H2 H 0.475412720 0.689493110 0.683956040 H3 H 0.205905860 0.948198360 0.719434510 H4 H -0.163502490 0.737482600 0.576270530 H5 H 0.814037280 0.620068020 0.704842580 H6 H 0.246399130 1.164865180 0.779535800 H7 H -0.531394820 0.721072720 0.478059460 H8 H 0.211812990 1.244725110 0.600511380 H9 H 0.515638690 1.154649430 0.622970350 H10 H 0.246132080 1.413357390 0.658448430 H11 H -0.123276660 1.202640950 0.515284780 H12 H 0.846713750 0.997932070 0.655301620 H13 H 0.279071450 1.542730330 0.729994310 H14 H -0.498720100 1.098938770 0.428518700 O1 O 1.030238790 0.741511980 0.695954620 O2 O 0.284660300 1.457068570 0.794055140 O3 O -0.736905010 0.874167350 0.398085990 N1 N 0.780357450 0.721156510 0.690134400 N2 N 0.249424510 1.230750340 0.760006100 N3 N -0.478133820 0.815659740 0.478014460 N4 N 0.797955670 0.924663680 0.663452920 N5 N 0.267024030 1.434257600 0.733324850 N6 N -0.460534670 1.019167000 0.451333050 #END data_T2_00502 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 22.3571 _cell_length_b 22.3571 _cell_length_c 27.5103 _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 -0.175794130 0.512494930 0.391706810 C2 C -0.126844750 0.551575870 0.414081260 C3 C -0.086699140 0.587358770 0.388598980 C4 C -0.045345610 0.619695100 0.415751140 C5 C 0.030461070 0.680873040 0.442882870 C6 C -0.164491970 0.448966830 0.410201290 C7 C -0.156000930 0.398449040 0.381455470 C8 C -0.146316110 0.344466280 0.405344380 C9 C -0.128963590 0.246342580 0.426452690 C10 C -0.234600340 0.532747610 0.414879490 C11 C -0.285049820 0.552699370 0.390068460 C12 C -0.334317100 0.569207920 0.417892790 C13 C -0.425764440 0.601185520 0.446264600 C14 C -0.173670410 0.506354270 0.485355680 C15 C -0.125689350 0.548234690 0.465035700 C16 C -0.084348740 0.580562430 0.492247100 C17 C -0.044187520 0.616346180 0.466824050 C18 C -0.163336480 0.445625580 0.461156050 C19 C -0.153650410 0.391652740 0.485104690 C20 C -0.145157880 0.341117220 0.456417380 C21 C -0.233444880 0.529406440 0.465834310 C22 C -0.282699290 0.545902970 0.493717090 C23 C -0.333159060 0.565859010 0.468965580 H1 H -0.176689720 0.515091020 0.352128310 H2 H -0.087597720 0.589941200 0.349246600 H3 H -0.156894830 0.401032040 0.342103040 H4 H -0.285938220 0.555282790 0.350715930 H5 H 0.011441950 0.671243130 0.368449050 H6 H -0.134517960 0.273428570 0.353407210 H7 H -0.406228090 0.598298010 0.371545410 H8 H -0.172771050 0.503759890 0.524934190 H9 H -0.083462410 0.577984360 0.531599850 H10 H -0.152759480 0.389075160 0.524457380 H11 H -0.281802930 0.543325500 0.533069750 H12 H 0.014801050 0.661529910 0.516581350 H13 H -0.131160110 0.263714700 0.501539580 H14 H -0.402869420 0.588583550 0.519677770 O1 O 0.072004150 0.715582330 0.443763880 O2 O -0.119711800 0.193078250 0.424007540 O3 O -0.476580690 0.619779220 0.447830950 N1 N 0.000072770 0.658862430 0.402368000 N2 N -0.136447430 0.286753680 0.388298060 N3 N -0.390606190 0.590612410 0.405263450 N4 N 0.001881770 0.653631160 0.482147990 N5 N -0.134638030 0.281522410 0.468078080 N6 N -0.388796930 0.585381280 0.485043540 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4077 _cell_length_b 12.4638 _cell_length_c 30.2174 _cell_angle_alpha 90.0 _cell_angle_beta 70.0974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093737240 0.905409480 0.309034260 C2 C 0.073980770 0.820080440 0.347727220 C3 C 0.040538050 0.721936100 0.346396110 C4 C 0.027104000 0.655113300 0.385306640 C5 C -0.006441850 0.518112570 0.439556670 C6 C 0.055613380 1.008615840 0.332216460 C7 C 0.006712950 1.069035200 0.317844140 C8 C -0.022174020 1.160815590 0.343707770 C9 C -0.084228640 1.316522730 0.373874190 C10 C 0.175987330 0.925660330 0.296110110 C11 C 0.228305590 0.916284110 0.251382290 C12 C 0.300661390 0.938242420 0.246883890 C13 C 0.425459770 0.965080530 0.221015250 C14 C 0.129359050 0.961168940 0.380621370 C15 C 0.093362720 0.850419370 0.386677790 C16 C 0.079963450 0.783649290 0.425626830 C17 C 0.046531040 0.685522710 0.424347760 C18 C 0.074995350 1.038954980 0.371167320 C19 C 0.046138710 1.130748840 0.397075730 C20 C -0.002747160 1.191225160 0.382749040 C21 C 0.195369410 0.955999390 0.335060980 C22 C 0.267731010 0.977997580 0.330613450 C23 C 0.320088440 0.968651780 0.285924900 H1 H 0.078680970 0.881841280 0.278780550 H2 H 0.025576870 0.698506320 0.316311160 H3 H -0.008252820 1.045601240 0.287761450 H4 H 0.213334290 0.892845590 0.221302220 H5 H -0.024643550 0.509094360 0.374934050 H6 H -0.095851500 1.240046540 0.314798560 H7 H 0.370762750 0.918276540 0.174861340 H8 H 0.144412350 0.984731780 0.410876870 H9 H 0.094939890 0.807080830 0.455705730 H10 H 0.061110630 1.154176330 0.427156840 H11 H 0.282697350 1.001421120 0.360697210 H12 H 0.031702670 0.597293930 0.488169350 H13 H -0.039504330 1.328248070 0.428033320 H14 H 0.427108760 1.006478460 0.288096530 O1 O -0.030330910 0.434059610 0.458735390 O2 O -0.123850790 1.394123630 0.379747980 O3 O 0.489015150 0.971486700 0.195951530 N1 N -0.004656470 0.554003550 0.395452390 N2 N -0.071271620 1.237717670 0.339206680 N3 N 0.365186900 0.936772900 0.208309450 N4 N 0.025690170 0.601505500 0.456437730 N5 N -0.040925380 1.285219360 0.400192260 N6 N 0.395533390 0.984274510 0.269295020 #END data_T2_00504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7458 _cell_length_b 14.8944 _cell_length_c 13.3951 _cell_angle_alpha 90.0 _cell_angle_beta 110.764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766521080 0.253877030 0.035494840 C2 C 0.755562640 0.339441280 0.094200720 C3 C 0.769155250 0.345658760 0.201749270 C4 C 0.755678910 0.429998090 0.240192940 C5 C 0.742601560 0.551547940 0.341316780 C6 C 0.655505840 0.243593430 -0.058118900 C7 C 0.584933690 0.169201020 -0.078673430 C8 C 0.487282960 0.172911060 -0.168367100 C9 C 0.318873820 0.145653310 -0.303726500 C10 C 0.855586660 0.273636290 -0.013698940 C11 C 0.953272140 0.224527720 0.003131510 C12 C 1.023923350 0.253531890 -0.049159760 C13 C 1.166133330 0.272960200 -0.115484810 C14 C 0.718377110 0.392855360 -0.087488890 C15 C 0.729367520 0.415059440 0.027285010 C16 C 0.715870860 0.499476290 0.065634000 C17 C 0.729422950 0.505792090 0.173121710 C18 C 0.629310390 0.319212090 -0.125035040 C19 C 0.531648760 0.323020300 -0.214789950 C20 C 0.461026600 0.248705180 -0.235438520 C21 C 0.829391360 0.349255040 -0.080615050 C22 C 0.899987260 0.378346060 -0.132984380 C23 C 0.997667510 0.329325700 -0.116230880 H1 H 0.786866970 0.195142680 0.087473650 H2 H 0.789396160 0.287256730 0.253426290 H3 H 0.605169860 0.110801660 -0.026992020 H4 H 0.973502450 0.166131260 0.054817830 H5 H 0.780667360 0.422350060 0.407546140 H6 H 0.392749730 0.050748850 -0.182998460 H7 H 1.168417860 0.167311890 -0.010641760 H8 H 0.698029210 0.451592810 -0.139462670 H9 H 0.695650480 0.557875770 0.013952450 H10 H 0.511423690 0.381422350 -0.266467220 H11 H 0.879755980 0.436750830 -0.184657290 H12 H 0.704514160 0.642183710 0.213012270 H13 H 0.316597040 0.270581510 -0.377534210 H14 H 1.092263380 0.387144540 -0.205177630 O1 O 0.742629790 0.597743900 0.415680170 O2 O 0.233132760 0.109666180 -0.359968110 O3 O 1.251925510 0.262770810 -0.133577660 N1 N 0.763098960 0.459569560 0.340934060 N2 N 0.400238050 0.111984300 -0.211444610 N3 N 1.125765430 0.220998420 -0.050251770 N4 N 0.722085100 0.577965850 0.236163380 N5 N 0.359223700 0.230380830 -0.316215030 N6 N 1.084751380 0.339395090 -0.155022230 #END data_T2_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 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.021 _cell_length_b 8.6957 _cell_length_c 32.0455 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070656340 0.603840490 0.602305240 C2 C -0.006766050 0.643209440 0.609558520 C3 C -0.064104240 0.556379860 0.596413370 C4 C -0.130687620 0.612030060 0.606144060 C5 C -0.249543490 0.652547720 0.614107690 C6 C 0.102602740 0.742173940 0.579721910 C7 C 0.137242300 0.738585060 0.541478480 C8 C 0.162662860 0.877491480 0.526108980 C9 C 0.213608990 1.071649170 0.487753660 C10 C 0.104906380 0.599482100 0.645478290 C11 C 0.141457300 0.475890970 0.662532050 C12 C 0.168783840 0.494760950 0.702473850 C13 C 0.223243840 0.467378110 0.766201430 C14 C 0.054236260 0.857339430 0.643013310 C15 C -0.015700080 0.781138460 0.631707860 C16 C -0.082277470 0.836945820 0.641468060 C17 C -0.139642470 0.750279680 0.628344900 C18 C 0.093668580 0.880103940 0.601871330 C19 C 0.119068730 1.019153940 0.586533640 C20 C 0.153707960 1.015741650 0.548309760 C21 C 0.095972190 0.737412070 0.667627780 C22 C 0.123283900 0.756458460 0.707586880 C23 C 0.159829050 0.633010240 0.724674670 H1 H 0.077593490 0.496705220 0.585100500 H2 H -0.057200170 0.449849860 0.579310710 H3 H 0.144141700 0.632057300 0.524374140 H4 H 0.148351400 0.369365990 0.645425620 H5 H -0.210193870 0.458650540 0.582635250 H6 H 0.213829650 0.842336010 0.466959990 H7 H 0.222632420 0.289120170 0.721879160 H8 H 0.047294420 0.964474960 0.660217270 H9 H -0.089173580 0.943463110 0.658577680 H10 H 0.112168060 1.125673440 0.603641600 H11 H 0.116378220 0.862981260 0.724692670 H12 H -0.236166760 0.859631080 0.647026720 H13 H 0.187858390 1.243316760 0.531351720 H14 H 0.196660860 0.690102200 0.786270330 O1 O -0.312707030 0.636749830 0.612375550 O2 O 0.244227120 1.140692190 0.460446360 O3 O 0.255780310 0.414074450 0.795266800 N1 N -0.197726710 0.555772540 0.598000580 N2 N 0.198890050 0.914670330 0.489796690 N3 N 0.207142880 0.397220080 0.728237840 N4 N -0.211714870 0.771729510 0.632680110 N5 N 0.184901520 1.130627660 0.524476060 N6 N 0.193154350 0.613177380 0.762917370 #END data_T2_00506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.4901 _cell_length_b 18.3949 _cell_length_c 17.6677 _cell_angle_alpha 60.5406 _cell_angle_beta 127.2434 _cell_angle_gamma 155.1199 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538051000 0.484037550 0.236206700 C2 C 0.449025560 0.468779340 0.283477110 C3 C 0.602451620 0.607862720 0.322625860 C4 C 0.484595660 0.566454510 0.362475720 C5 C 0.385550130 0.568838810 0.435738560 C6 C 0.536133930 0.387762220 0.291271490 C7 C 0.762839250 0.458712510 0.336989430 C8 C 0.718261420 0.349147990 0.383398810 C9 C 0.754440960 0.225746690 0.468752960 C10 C 0.298880980 0.375944350 0.134688890 C11 C 0.326074530 0.436975750 0.048745350 C12 C 0.081936780 0.317496040 -0.036537480 C13 C -0.250192660 0.175797530 -0.194232920 C14 C 0.055347940 0.162877380 0.237421530 C15 C 0.186386220 0.294035660 0.284137960 C16 C 0.068208310 0.252410940 0.323970270 C17 C 0.221345670 0.391304610 0.363138070 C18 C 0.273493110 0.213017450 0.291932510 C19 C 0.228590340 0.103257100 0.338333930 C20 C 0.455011270 0.173997740 0.384061460 C21 C 0.036239780 0.201199470 0.135349790 C22 C -0.208171110 0.081522300 0.050090000 C23 C -0.181312720 0.142346470 -0.035875180 H1 H 0.742056100 0.619770360 0.235695630 H2 H 0.805276980 0.742814920 0.322104880 H3 H 0.965671550 0.593668630 0.336475110 H4 H 0.528915490 0.571936460 0.048238960 H5 H 0.759805950 0.802107070 0.417967130 H6 H 1.097517570 0.488000270 0.448183110 H7 H 0.177777560 0.442285440 -0.158770650 H8 H -0.148653470 0.027148350 0.237937150 H9 H -0.134643600 0.117451450 0.324470250 H10 H 0.025745280 -0.031698560 0.338840470 H11 H -0.411007590 -0.053429250 0.050604520 H12 H -0.003726390 0.294100830 0.419888490 H13 H 0.333983740 -0.020007500 0.450103030 H14 H -0.585754290 -0.065722150 -0.156849180 O1 O 0.403541010 0.618517100 0.476013600 O2 O 0.847091990 0.205952260 0.515690090 O3 O -0.360927140 0.145915950 -0.281501010 N1 N 0.578379310 0.670383990 0.406632740 N2 N 0.894281860 0.376580080 0.434908350 N3 N 0.033990670 0.333805580 -0.132822840 N4 N 0.167161600 0.396785740 0.407667340 N5 N 0.483064640 0.102982020 0.435943550 N6 N -0.377227350 0.060207220 -0.131787910 #END data_T2_00507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3873 _cell_length_b 7.3959 _cell_length_c 19.3384 _cell_angle_alpha 90.0 _cell_angle_beta 94.6175 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679317610 0.246827350 0.292098450 C2 C 0.621010070 0.156678640 0.328299510 C3 C 0.563466950 0.243480710 0.351423200 C4 C 0.516013330 0.137061460 0.383232290 C5 C 0.424030570 0.025018490 0.438162950 C6 C 0.746424160 0.200642860 0.335570570 C7 C 0.794358700 0.324423520 0.364819330 C8 C 0.852408180 0.254986310 0.402747080 C9 C 0.955134680 0.211196490 0.468959360 C10 C 0.682805100 0.148061100 0.222967670 C11 C 0.677217410 0.227617970 0.157534630 C12 C 0.681725520 0.113946180 0.100758360 C13 C 0.685632490 -0.011484610 -0.007814050 C14 C 0.697288010 -0.096958160 0.307528820 C15 C 0.630787870 -0.030375410 0.336695090 C16 C 0.583356160 -0.137012140 0.368501030 C17 C 0.525813820 -0.050427470 0.391647370 C18 C 0.756202040 0.013587650 0.343966320 C19 C 0.814247980 -0.056073360 0.381897400 C20 C 0.862208790 0.067497070 0.411162390 C21 C 0.692582910 -0.038994300 0.231363340 C22 C 0.697106720 -0.152876710 0.174612710 C23 C 0.691526000 -0.073542350 0.109173370 H1 H 0.671721160 0.392120170 0.285578820 H2 H 0.555915720 0.387942120 0.344931670 H3 H 0.786805050 0.468885440 0.358332510 H4 H 0.669661200 0.372080740 0.151053450 H5 H 0.432148240 0.301133120 0.414267570 H6 H 0.918378660 0.471579060 0.442455550 H7 H 0.671633580 0.267710720 0.005976280 H8 H 0.704881180 -0.242251200 0.314051650 H9 H 0.590907410 -0.281477720 0.374977600 H10 H 0.821796910 -0.200538430 0.388378600 H11 H 0.704653460 -0.297341060 0.181099590 H12 H 0.460573590 -0.242661410 0.438674930 H13 H 0.946805220 -0.072215610 0.466861890 H14 H 0.700060480 -0.276083680 0.030383740 O1 O 0.370528500 0.014913220 0.466173750 O2 O 1.009163860 0.238781720 0.503189590 O3 O 0.685071850 -0.028987820 -0.070095410 N1 N 0.454339180 0.178622820 0.411707290 N2 N 0.909147460 0.338056080 0.438082430 N3 N 0.678368630 0.147369500 0.029809610 N4 N 0.469648350 -0.114249940 0.424852270 N5 N 0.924456460 0.045183230 0.451227850 N6 N 0.693677570 -0.145503680 0.042954840 #END data_T2_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 18.291 _cell_length_b 16.2392 _cell_length_c 21.795 _cell_angle_alpha 90.0 _cell_angle_beta 43.7816 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365745880 0.737722460 0.644335610 C2 C 0.440825070 0.685784020 0.637930010 C3 C 0.428993180 0.602546160 0.658666520 C4 C 0.506260550 0.566294160 0.648341630 C5 C 0.609956200 0.478872470 0.642865710 C6 C 0.331854950 0.810164720 0.705185700 C7 C 0.228371030 0.831532850 0.782497440 C8 C 0.213969220 0.899914690 0.828752090 C9 C 0.148488690 1.005599750 0.927684960 C10 C 0.432968140 0.774404010 0.552075460 C11 C 0.414529430 0.765674560 0.500631320 C12 C 0.485197460 0.803944780 0.418097100 C13 C 0.576724710 0.854052110 0.279336610 C14 C 0.524267800 0.821345910 0.589054030 C15 C 0.527076970 0.731283740 0.607851190 C16 C 0.604441120 0.695098490 0.597482220 C17 C 0.592713020 0.611899610 0.618192830 C18 C 0.418107350 0.855664720 0.675106810 C19 C 0.403820910 0.924085990 0.721312500 C20 C 0.300421710 0.945520290 0.798603490 C21 C 0.519220720 0.819903990 0.521996420 C22 C 0.589978170 0.858227270 0.439446890 C23 C 0.571649760 0.849550170 0.387948340 H1 H 0.298751020 0.702378830 0.667700070 H2 H 0.362383070 0.567408490 0.681888490 H3 H 0.161760970 0.796391550 0.805723440 H4 H 0.347919110 0.730529240 0.523862270 H5 H 0.470645270 0.438140840 0.684374510 H6 H 0.048170390 0.920365820 0.945122040 H7 H 0.440231180 0.781606400 0.351558970 H8 H 0.591264100 0.856685410 0.565691500 H9 H 0.671057530 0.730239940 0.574243870 H10 H 0.470437320 0.959223940 0.698078120 H11 H 0.656594110 0.893361630 0.416217650 H12 H 0.721392780 0.570415210 0.596930840 H13 H 0.298917440 1.052641710 0.857677780 H14 H 0.690977540 0.913882370 0.264116050 O1 O 0.643349610 0.418002900 0.648166050 O2 O 0.088456710 1.051379260 0.990634570 O3 O 0.603409000 0.869118710 0.211026550 N1 N 0.518741890 0.486445650 0.662643770 N2 N 0.123565450 0.937505180 0.906550310 N3 N 0.490272420 0.807733770 0.351354810 N4 N 0.653787600 0.557685070 0.615548900 N5 N 0.258611180 1.008744360 0.859455790 N6 N 0.625318430 0.878972970 0.304259990 #END data_T2_00509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.9086 _cell_length_b 10.2235 _cell_length_c 16.3934 _cell_angle_alpha 90.0 _cell_angle_beta 138.216 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354894030 0.538553320 0.529528350 C2 C 0.406448530 0.578824670 0.652433640 C3 C 0.426221080 0.704097050 0.684399080 C4 C 0.474015680 0.720786290 0.801218000 C5 C 0.549997910 0.798995400 0.979770170 C6 C 0.361744230 0.428040960 0.480408870 C7 C 0.343923740 0.426501660 0.367696020 C8 C 0.354112750 0.316344970 0.339802730 C9 C 0.360686890 0.160455580 0.251280930 C10 C 0.330567730 0.476660040 0.558968970 C11 C 0.286543640 0.516035930 0.512352690 C12 C 0.270525190 0.446812900 0.550579680 C13 C 0.228732820 0.366474940 0.584094770 C14 C 0.404733070 0.345329920 0.680474510 C15 C 0.433565900 0.473691480 0.734563470 C16 C 0.481381570 0.490242360 0.851462300 C17 C 0.501196110 0.615408730 0.883538840 C18 C 0.388861840 0.322907100 0.562539210 C19 C 0.399084870 0.212644880 0.534761180 C20 C 0.381293300 0.210967130 0.422123630 C21 C 0.357685350 0.371526200 0.641099480 C22 C 0.341704470 0.302180230 0.679416760 C23 C 0.297705540 0.341435540 0.632900290 H1 H 0.333832200 0.620217180 0.465736950 H2 H 0.405274270 0.785290090 0.620968580 H3 H 0.322980170 0.507698840 0.304269210 H4 H 0.265603830 0.597237750 0.448929810 H5 H 0.496199760 0.921643780 0.828720930 H6 H 0.322880680 0.337053460 0.161782120 H7 H 0.202086250 0.525685000 0.466495730 H8 H 0.425797750 0.263670890 0.744270730 H9 H 0.502320970 0.409045470 0.914891600 H10 H 0.420027480 0.131452030 0.598194050 H11 H 0.362650740 0.220991420 0.742853150 H12 H 0.575034250 0.616005910 1.067485090 H13 H 0.401714240 0.031413730 0.400544680 H14 H 0.280920260 0.220045080 0.705257970 O1 O 0.584452830 0.871281500 1.055642590 O2 O 0.356804650 0.103454110 0.179656820 O3 O 0.198153240 0.351220390 0.579889800 N1 N 0.504317170 0.830005720 0.861637400 N2 N 0.342203030 0.283196090 0.237799660 N3 N 0.229206560 0.459612410 0.522792920 N4 N 0.546775170 0.665397490 0.990229110 N5 N 0.384661310 0.118588080 0.366391680 N6 N 0.271664830 0.295004320 0.651385170 #END data_T2_00510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.2251 _cell_length_b 12.5154 _cell_length_c 22.6356 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308991840 0.593936440 0.163042100 C2 C 0.383361250 0.609791590 0.132966540 C3 C 0.417411750 0.707398730 0.122181900 C4 C 0.485334050 0.704883110 0.094170710 C5 C 0.595900760 0.743958780 0.049981160 C6 C 0.261912870 0.530238810 0.119571320 C7 C 0.193820990 0.560944060 0.097512790 C8 C 0.159576940 0.491505120 0.058231290 C9 C 0.081591400 0.407069080 -0.006749100 C10 C 0.322903590 0.519939070 0.215648660 C11 C 0.306123280 0.542002030 0.274378100 C12 C 0.323208810 0.463923990 0.315904000 C13 C 0.339960790 0.363546140 0.400061070 C14 C 0.369239200 0.415771720 0.132409770 C15 C 0.416141810 0.512851870 0.116299530 C16 C 0.484091910 0.510210580 0.088278930 C17 C 0.518190860 0.607718050 0.077464980 C18 C 0.294693630 0.433298520 0.102904120 C19 C 0.260501980 0.363753950 0.063609430 C20 C 0.192433720 0.394339890 0.041525360 C21 C 0.355684460 0.422998730 0.198981520 C22 C 0.372803780 0.344813000 0.240474820 C23 C 0.356065540 0.366759120 0.299198350 H1 H 0.283531360 0.669235500 0.175986880 H2 H 0.392094770 0.782262420 0.135060160 H3 H 0.168506370 0.635811540 0.110387310 H4 H 0.280811150 0.616873910 0.287248170 H5 H 0.526553910 0.864663460 0.082468390 H6 H 0.055699160 0.556235100 0.030536620 H7 H 0.292251800 0.516403290 0.402966670 H8 H 0.394702890 0.340476340 0.119462560 H9 H 0.509408800 0.435339910 0.075412950 H10 H 0.285821150 0.288886980 0.050739790 H11 H 0.398125110 0.269950050 0.227600650 H12 H 0.621852150 0.582845180 0.034014800 H13 H 0.150996290 0.274415420 -0.017916240 H14 H 0.387548640 0.234583830 0.354512870 O1 O 0.647887150 0.792366430 0.030191090 O2 O 0.029446870 0.387260140 -0.038012190 O3 O 0.340151390 0.334950440 0.451149230 N1 N 0.533350560 0.785496540 0.077077610 N2 N 0.092924440 0.497004010 0.028494650 N3 N 0.314170070 0.459732530 0.376856060 N4 N 0.584675520 0.633716880 0.050981960 N5 N 0.144249580 0.345224600 0.002398640 N6 N 0.365495340 0.307952930 0.350760180 #END data_T2_00511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1325 _cell_length_b 12.1451 _cell_length_c 21.4103 _cell_angle_alpha 90.0 _cell_angle_beta 100.9305 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087706440 0.744489540 0.174829490 C2 C 0.163833940 0.712563490 0.214789380 C3 C 0.194531100 0.753320010 0.274850450 C4 C 0.264822290 0.713727880 0.303493470 C5 C 0.377276890 0.675753890 0.370072280 C6 C 0.103667410 0.786040340 0.111264650 C7 C 0.083770510 0.888603780 0.084258180 C8 C 0.103449470 0.910823810 0.025811990 C9 C 0.122488070 0.986917480 -0.068334870 C10 C 0.043766250 0.637082650 0.160198050 C11 C -0.026483190 0.614380050 0.174360380 C12 C -0.057165430 0.511302020 0.157098330 C13 C -0.131070600 0.356144430 0.138963820 C14 C 0.158124310 0.601517060 0.118913140 C15 C 0.202148250 0.634771960 0.184365160 C16 C 0.272467670 0.595081710 0.212963670 C17 C 0.303225660 0.635755460 0.272998560 C18 C 0.141982050 0.708248440 0.080840230 C19 C 0.161708000 0.730363810 0.022370840 C20 C 0.141853050 0.832851480 -0.004683070 C21 C 0.082080890 0.559290570 0.129773670 C22 C 0.051453910 0.456141140 0.112473300 C23 C -0.018762180 0.433329710 0.126603460 H1 H 0.057948240 0.804914320 0.198462690 H2 H 0.164934240 0.813391450 0.298346890 H3 H 0.054178820 0.948678780 0.107756760 H4 H -0.056068860 0.674459530 0.197861300 H5 H 0.300089860 0.788595790 0.395436130 H6 H 0.066823120 1.073462260 -0.005929620 H7 H -0.165295760 0.495987970 0.183865600 H8 H 0.187886920 0.541093810 0.095282770 H9 H 0.302052100 0.534994920 0.189466720 H10 H 0.191297500 0.670280540 -0.001124020 H11 H 0.081049300 0.396062500 0.088980420 H12 H 0.411475560 0.562444040 0.306988480 H13 H 0.178207410 0.847309960 -0.094378340 H14 H -0.053910700 0.269836950 0.095416630 O1 O 0.428774170 0.676312590 0.415259480 O2 O 0.122385750 1.050460350 -0.111911330 O3 O -0.182481190 0.291983450 0.137379420 N1 N 0.310735350 0.736249080 0.361826500 N2 N 0.092550580 1.002715230 -0.013601130 N3 N -0.124579270 0.462570010 0.163911730 N4 N 0.370724470 0.614449860 0.314190990 N5 N 0.152540160 0.880916310 -0.061236530 N6 N -0.064589730 0.340770720 0.116276360 #END data_T2_00512 loop_ _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 13.615 _cell_length_b 12.5975 _cell_length_c 27.4542 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440077050 0.056074110 0.339540180 C2 C 0.348943370 0.046834140 0.371849820 C3 C 0.252433180 0.064732770 0.357297200 C4 C 0.179512780 0.052104010 0.392317740 C5 C 0.034625870 0.042146670 0.435311920 C6 C 0.508040210 0.135666090 0.364734600 C7 C 0.545330160 0.228288440 0.344200060 C8 C 0.606247150 0.290390350 0.373236160 C9 C 0.708367150 0.418338140 0.405182270 C10 C 0.491978340 -0.051447520 0.342345910 C11 C 0.515725870 -0.116177240 0.302988200 C12 C 0.563088570 -0.211468090 0.313196740 C13 C 0.640187530 -0.374005390 0.310395350 C14 C 0.482087030 0.001740780 0.427735490 C15 C 0.371801220 0.017271250 0.419836940 C16 C 0.298928830 0.004597950 0.454909440 C17 C 0.202423720 0.022472330 0.440416430 C18 C 0.530898160 0.106103170 0.412722050 C19 C 0.591826100 0.168152980 0.441813360 C20 C 0.629158140 0.260758940 0.421335000 C21 C 0.514836260 -0.081010620 0.390333400 C22 C 0.562221650 -0.176312130 0.400600980 C23 C 0.585999500 -0.241099750 0.361295310 H1 H 0.422319320 0.079037910 0.302267000 H2 H 0.234784650 0.087554740 0.320234510 H3 H 0.527675700 0.251115040 0.307138660 H4 H 0.498064720 -0.093344890 0.265928300 H5 H 0.037435830 0.083997900 0.361192270 H6 H 0.654255600 0.428396140 0.333606740 H7 H 0.591812520 -0.296995640 0.246832160 H8 H 0.499838560 -0.021220930 0.465009660 H9 H 0.316586250 -0.018243540 0.491968560 H10 H 0.609477730 0.145316060 0.478873740 H11 H 0.579867080 -0.199143050 0.437662900 H12 H 0.103886710 -0.001945890 0.500698170 H13 H 0.720708700 0.342451730 0.473112390 H14 H 0.658265400 -0.382938410 0.386338080 O1 O -0.051711540 0.044829380 0.445773880 O2 O 0.758449790 0.497166650 0.409540180 O3 O 0.676422610 -0.455590650 0.295568400 N1 N 0.077998080 0.063376590 0.390319690 N2 N 0.654951310 0.385529830 0.364519020 N3 N 0.596570720 -0.292971880 0.283350490 N4 N 0.113786840 0.017089480 0.465453700 N5 N 0.690739640 0.339243170 0.439653160 N6 N 0.632359080 -0.339258910 0.358484680 #END data_T2_00513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8578 _cell_length_b 10.0996 _cell_length_c 15.2348 _cell_angle_alpha 90.0 _cell_angle_beta 64.1178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177963920 0.737927030 0.838514100 C2 C 0.271596180 0.672429380 0.773440560 C3 C 0.296342110 0.541911180 0.780148780 C4 C 0.385244580 0.500996960 0.713841750 C5 C 0.521325310 0.386365360 0.623354090 C6 C 0.201662700 0.859429530 0.883436610 C7 C 0.167600920 0.886182470 0.982660790 C8 C 0.197675370 1.002580540 1.008886430 C9 C 0.225176200 1.178274390 1.089167060 C10 C 0.138664060 0.790966820 0.769821520 C11 C 0.051647700 0.760110860 0.773488340 C12 C 0.028758580 0.818875910 0.704129390 C13 C -0.041486780 0.888196950 0.607996340 C14 C 0.292080920 0.897387230 0.708606830 C15 C 0.333687230 0.759191990 0.702757900 C16 C 0.422643730 0.718397650 0.636370790 C17 C 0.447479980 0.587961220 0.642994730 C18 C 0.263754240 0.946192710 0.812753570 C19 C 0.293904000 1.062670590 0.838881200 C20 C 0.259911030 1.089545070 0.938039440 C21 C 0.200755610 0.877729950 0.699138320 C22 C 0.177950090 0.936598150 0.629709720 C23 C 0.090993790 0.905840020 0.633282510 H1 H 0.129737560 0.670531930 0.893415810 H2 H 0.248381700 0.474905860 0.834733800 H3 H 0.119646230 0.819172380 1.037246260 H4 H 0.003699620 0.693095480 0.828074690 H5 H 0.406877900 0.296692940 0.738788010 H6 H 0.135744970 1.021694020 1.165240480 H7 H -0.108369070 0.756102810 0.724718730 H8 H 0.340312190 0.964776580 0.653704010 H9 H 0.470590620 0.785406620 0.581777820 H10 H 0.341856490 1.129674930 0.784288740 H11 H 0.225909090 1.003597880 0.575118370 H12 H 0.587386210 0.548924700 0.533302690 H13 H 0.316251710 1.273927960 0.959755540 H14 H 0.072138530 1.008337030 0.519234590 O1 O 0.579289300 0.299049730 0.592945630 O2 O 0.223165330 1.251298360 1.153062060 O3 O -0.097455650 0.902448220 0.574459640 N1 N 0.431580910 0.380400850 0.700261070 N2 N 0.177977690 1.058547440 1.099159030 N3 N -0.050373890 0.810150840 0.687122800 N4 N 0.528797540 0.516246040 0.589592300 N5 N 0.275194850 1.194392350 0.988490330 N6 N 0.046843240 0.945995780 0.576453790 #END data_T2_00514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.0373 _cell_length_b 16.0799 _cell_length_c 27.9092 _cell_angle_alpha 147.0956 _cell_angle_beta 40.9976 _cell_angle_gamma 111.0234 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.987608830 0.044143700 0.213148120 C2 C 0.770690300 0.094912820 0.286202290 C3 C 0.498477290 0.313932210 0.481777180 C4 C 0.332915040 0.323490290 0.517991340 C5 C -0.019234150 0.432576850 0.654418310 C6 C 1.142389190 -0.166832070 0.095167600 C7 C 1.182767360 -0.167947400 0.130087510 C8 C 1.329889660 -0.378581540 0.005596090 C9 C 1.554829150 -0.675863670 -0.154572870 C10 C 1.179595540 -0.050530790 0.064131000 C11 C 1.251171630 0.046203770 0.072998150 C12 C 1.429478080 -0.066541990 -0.077540310 C13 C 1.711958160 -0.183154420 -0.285775340 C14 C 1.177471100 -0.328579490 -0.070448570 C15 C 0.873995040 -0.107886460 0.131896790 C16 C 0.708612210 -0.098588200 0.167899600 C17 C 0.436459830 0.120219630 0.363327160 C18 C 1.245694410 -0.369632650 -0.059138780 C19 C 1.392903980 -0.580471860 -0.183793100 C20 C 1.433434540 -0.581852780 -0.149068320 C21 C 1.282900750 -0.253331370 -0.090175470 C22 C 1.461307230 -0.366318630 -0.240880780 C23 C 1.533022790 -0.269812240 -0.232204240 H1 H 0.907359290 0.201670290 0.333008290 H2 H 0.418710550 0.470554170 0.600939390 H3 H 1.102983430 -0.011319660 0.249259090 H4 H 1.171368040 0.202837890 0.192180530 H5 H -0.076294650 0.678791800 0.829443190 H6 H 1.364787180 -0.335995940 0.088797330 H7 H 1.508576070 0.115113210 -0.031285660 H8 H 1.257703800 -0.486098660 -0.190299710 H9 H 0.788410020 -0.255212460 0.048719800 H10 H 1.472684990 -0.737090550 -0.302963750 H11 H 1.541069790 -0.522932000 -0.360041380 H12 H 0.224027020 0.089223960 0.380854150 H13 H 1.665114820 -0.925566740 -0.359795060 H14 H 1.808902470 -0.474458230 -0.479877350 O1 O -0.242292800 0.548944430 0.772462910 O2 O 1.650499850 -0.783921590 -0.200341280 O3 O 1.839326630 -0.191400660 -0.358046200 N1 N 0.058183780 0.508767640 0.691447730 N2 N 1.406119070 -0.440439390 -0.001324520 N3 N 1.540680360 -0.018525720 -0.113680520 N4 N 0.219929210 0.191242520 0.449849780 N5 N 1.567863210 -0.757964260 -0.242921820 N6 N 1.702424760 -0.336050720 -0.355278140 #END data_T2_00515 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 12.444 _cell_length_b 43.7164 _cell_length_c 18.6818 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773879410 0.540816950 0.740407120 C2 C 0.883721090 0.554867130 0.756844930 C3 C 0.949435590 0.547447360 0.814572780 C4 C 1.046853840 0.562877040 0.820130460 C5 C 1.212804580 0.581383200 0.853176210 C6 C 0.694774720 0.567543730 0.736329640 C7 C 0.601579400 0.570788400 0.776810950 C8 C 0.540049580 0.596883020 0.765111040 C9 C 0.412654860 0.635067940 0.766300720 C10 C 0.781699130 0.527834450 0.664549120 C11 C 0.761637030 0.497687460 0.644679580 C12 C 0.773267140 0.490381830 0.572616520 C13 C 0.780901990 0.466923390 0.462401310 C14 C 0.830257300 0.581465950 0.647563050 C15 C 0.914396200 0.576984270 0.706328280 C16 C 1.011833100 0.592436600 0.711815310 C17 C 1.077600340 0.585045590 0.769496360 C18 C 0.725450000 0.589661050 0.685812750 C19 C 0.663977750 0.615778120 0.674052470 C20 C 0.570796020 0.619051690 0.714476980 C21 C 0.812374570 0.549951760 0.614032150 C22 C 0.824034870 0.542676980 0.541921730 C23 C 0.804013550 0.512550330 0.521982500 H1 H 0.750055320 0.523637940 0.779647090 H2 H 0.925743950 0.530363800 0.853581460 H3 H 0.577891790 0.553706090 0.815823690 H4 H 0.737953740 0.480606640 0.683697150 H5 H 1.133509490 0.547523400 0.913153500 H6 H 0.400964910 0.596670260 0.833613460 H7 H 0.738119740 0.442734720 0.555401830 H8 H 0.854086650 0.598645650 0.608326160 H9 H 1.035523480 0.609515580 0.672795320 H10 H 0.687672060 0.632858320 0.635036460 H11 H 0.847732950 0.559758740 0.502910430 H12 H 1.222687040 0.611821320 0.766294090 H13 H 0.490140600 0.660968010 0.686752950 H14 H 0.827295050 0.507032850 0.408542070 O1 O 1.295958590 0.585481770 0.885405920 O2 O 0.333803360 0.650031070 0.780928990 O3 O 0.776647060 0.447846650 0.415519620 N1 N 1.129786590 0.561158160 0.869848550 N2 N 0.444582750 0.607131670 0.795455240 N3 N 0.759918040 0.463145580 0.535218150 N4 N 1.177815080 0.595787200 0.790754000 N5 N 0.492611520 0.641760860 0.716361010 N6 N 0.807946980 0.497774720 0.456123710 #END data_T2_00516 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 15.3284 _cell_length_b 9.4702 _cell_length_c 17.9031 _cell_angle_alpha 90.0 _cell_angle_beta 107.2338 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.735827880 0.453557500 0.725129110 C2 C 0.659438720 0.386807000 0.659367540 C3 C 0.570366800 0.436843960 0.630658570 C4 C 0.510790970 0.360751670 0.570328010 C5 C 0.387947930 0.275364760 0.472794900 C6 C 0.769588940 0.338221650 0.786760540 C7 C 0.773148050 0.347386050 0.865196460 C8 C 0.806233370 0.230418110 0.912033680 C9 C 0.854408410 0.069608110 1.012279960 C10 C 0.814377540 0.482204390 0.690787860 C11 C 0.855570750 0.612444760 0.688496880 C12 C 0.926292620 0.616584380 0.654582060 C13 C 1.043925490 0.679290060 0.605788990 C14 C 0.788347100 0.229163470 0.668879250 C15 C 0.688014650 0.264714070 0.628762000 C16 C 0.628493810 0.188490590 0.568402700 C17 C 0.539433310 0.238374930 0.539651260 C18 C 0.798164960 0.216127800 0.756154850 C19 C 0.831275500 0.099030060 0.802939830 C20 C 0.834875660 0.108040860 0.881357020 C21 C 0.842953590 0.360110570 0.660182030 C22 C 0.913697890 0.364090010 0.626240740 C23 C 0.954934950 0.494207950 0.623905380 H1 H 0.713628750 0.548391150 0.748900580 H2 H 0.548304570 0.531145580 0.654293560 H3 H 0.751079210 0.441683280 0.888830410 H4 H 0.833494290 0.706736750 0.712129890 H5 H 0.378026060 0.458414290 0.536227160 H6 H 0.805080590 0.270049400 1.030128610 H7 H 0.978562500 0.828210690 0.657972170 H8 H 0.810540200 0.134327400 0.645105410 H9 H 0.650569900 0.094205380 0.544763410 H10 H 0.853345120 0.004740520 0.779299560 H11 H 0.935760240 0.269794860 0.602599890 H12 H 0.461100320 0.103471510 0.447252030 H13 H 0.888156980 -0.084892820 0.941154340 H14 H 1.061638170 0.473267060 0.568998520 O1 O 0.312201410 0.262001640 0.427404100 O2 O 0.873119610 0.014603340 1.076112700 O3 O 1.100966930 0.747712540 0.587301770 N1 N 0.419331280 0.380436140 0.528960140 N2 N 0.818779760 0.204234390 0.990946180 N3 N 0.981070270 0.726319170 0.642860450 N4 N 0.464072970 0.189273890 0.481040600 N5 N 0.863520930 0.013071610 0.943026590 N6 N 1.025811580 0.535156480 0.594940660 #END data_T2_00517 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 19.5721 _cell_length_b 12.3997 _cell_length_c 14.1763 _cell_angle_alpha 90.0 _cell_angle_beta 49.2905 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141426300 0.738552760 0.342946830 C2 C 0.166717100 0.627178650 0.358285850 C3 C 0.111570670 0.560299360 0.461660620 C4 C 0.147206730 0.461569390 0.457531840 C5 C 0.173347550 0.293261330 0.496862460 C6 C 0.212902270 0.816531160 0.315946290 C7 C 0.196602110 0.908902900 0.383722520 C8 C 0.271092740 0.969462560 0.343976490 C9 C 0.368935560 1.095130740 0.317566020 C10 C 0.155111970 0.733213960 0.223776210 C11 C 0.090209560 0.755485450 0.214062200 C12 C 0.116083480 0.745918850 0.096811350 C13 C 0.124198690 0.742156310 -0.072639920 C14 C 0.302948750 0.681914360 0.151641590 C15 C 0.254601630 0.596361780 0.254196340 C16 C 0.290339480 0.497613520 0.249928860 C17 C 0.235295540 0.430680820 0.353200340 C18 C 0.300787400 0.785714100 0.211856220 C19 C 0.375372770 0.846216180 0.171988640 C20 C 0.359181840 0.938574030 0.239644950 C21 C 0.242997120 0.702396770 0.119686020 C22 C 0.268979310 0.692799280 0.002329570 C23 C 0.204172110 0.715030370 -0.007520000 H1 H 0.073162530 0.762486900 0.423799920 H2 H 0.043694400 0.584100730 0.542041870 H3 H 0.128726470 0.932700060 0.464109650 H4 H 0.022334750 0.779278100 0.294456280 H5 H 0.049727110 0.373289450 0.627074880 H6 H 0.228787540 1.107408630 0.462920810 H7 H 0.004727710 0.784235640 0.105700450 H8 H 0.371212370 0.657974840 0.070793140 H9 H 0.358211030 0.473813900 0.169532000 H10 H 0.443244980 0.822412510 0.091597540 H11 H 0.336852600 0.668991590 -0.078054820 H12 H 0.305220730 0.283699820 0.324471080 H13 H 0.484281410 1.017820890 0.160315320 H14 H 0.260222100 0.694648240 -0.196904090 O1 O 0.163460570 0.208844790 0.547389560 O2 O 0.398643800 1.173068410 0.331774830 O3 O 0.104353310 0.748588840 -0.137405020 N1 N 0.111559780 0.377286420 0.542489180 N2 N 0.279051500 1.063962810 0.388952420 N3 N 0.069478230 0.761705910 0.054808420 N4 N 0.249161580 0.329036000 0.379514930 N5 N 0.416653440 1.015712090 0.225978630 N6 N 0.207080200 0.713455030 -0.108165720 #END data_T2_00518 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 47.2499 _cell_length_b 7.0806 _cell_length_c 11.5884 _cell_angle_alpha 90.0 _cell_angle_beta 116.8387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406474910 0.914375840 0.911845570 C2 C 0.429268130 0.899816510 0.851487950 C3 C 0.444944610 1.049767090 0.827650550 C4 C 0.464780230 1.007009110 0.771851990 C5 C 0.499569400 1.012239770 0.682795190 C6 C 0.375359260 0.824059070 0.815014590 C7 C 0.345694940 0.910302410 0.760484060 C8 C 0.320180210 0.803813030 0.673998960 C9 C 0.271275330 0.691422300 0.528328580 C10 C 0.419857430 0.784755150 1.030190090 C11 C 0.427621220 0.837967110 1.156594400 C12 C 0.439546070 0.698444570 1.251087970 C13 C 0.459741070 0.525090270 1.439430530 C14 C 0.413870650 0.571474200 0.855017210 C15 C 0.433292140 0.713243240 0.820567750 C16 C 0.453130020 0.670252340 0.764754600 C17 C 0.468813620 0.820002120 0.740859940 C18 C 0.379383280 0.637484700 0.784093970 C19 C 0.353880480 0.530783840 0.697587360 C20 C 0.324213540 0.616805730 0.643006460 C21 C 0.423881490 0.598180610 0.999269630 C22 C 0.435806650 0.458450660 1.093697840 C23 C 0.443579450 0.511437920 1.220096080 H1 H 0.403349740 1.059297540 0.935860060 H2 H 0.441837920 1.193853640 0.851544100 H3 H 0.342588530 1.054393930 0.784369530 H4 H 0.424514990 0.982064470 1.180470200 H5 H 0.486166610 1.260680570 0.744696140 H6 H 0.277162410 0.966964930 0.603292220 H7 H 0.449708400 0.814702650 1.437396710 H8 H 0.416996720 0.426556910 0.830997540 H9 H 0.456239070 0.526155080 0.740888100 H10 H 0.356989770 0.386691350 0.673712930 H11 H 0.438915960 0.314363540 1.069813520 H12 H 0.497865080 0.718283950 0.654806250 H13 H 0.288860540 0.424566560 0.513403920 H14 H 0.461406220 0.272304720 1.347506300 O1 O 0.517667510 1.066763830 0.642172790 O2 O 0.243153850 0.680979900 0.456460410 O3 O 0.469784940 0.481000660 1.552000130 N1 N 0.483578590 1.119605670 0.735839230 N2 N 0.288079710 0.844877190 0.603557520 N3 N 0.449466500 0.702441230 1.383756070 N4 N 0.489879070 0.827485700 0.687427260 N5 N 0.294380190 0.552757460 0.555144780 N6 N 0.455767050 0.410321130 1.335343670 #END data_T2_00519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.1344 _cell_length_b 9.5489 _cell_length_c 66.2675 _cell_angle_alpha 90.0 _cell_angle_beta 22.6041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269737330 0.992582350 0.181412310 C2 C 0.417194490 0.993169190 0.145777200 C3 C 0.460241110 0.895109580 0.146328490 C4 C 0.599516670 0.914117260 0.110604770 C5 C 0.814545170 0.898100090 0.060516480 C6 C 0.195253650 1.134272550 0.209431600 C7 C 0.051639490 1.154891910 0.263521500 C8 C 0.004211510 1.292603830 0.281346230 C9 C -0.125329170 1.495649890 0.330081150 C10 C 0.313830310 0.992738360 0.144889280 C11 C 0.269971670 0.894318870 0.144694840 C12 C 0.322333220 0.912955920 0.108219650 C13 C 0.376970740 0.896234570 0.056737050 C14 C 0.440918750 1.200877950 0.116873120 C15 C 0.510334310 1.106503080 0.110661370 C16 C 0.649700200 1.125645690 0.074898180 C17 C 0.692873100 1.027714570 0.075407280 C18 C 0.288394050 1.247607250 0.174315590 C19 C 0.241100780 1.385430350 0.192090380 C20 C 0.097567980 1.406201620 0.246148770 C21 C 0.406970920 1.106073010 0.109773190 C22 C 0.459431670 1.124856220 0.073264220 C23 C 0.415689450 1.026552960 0.073022220 H1 H 0.197394410 0.904550280 0.208687960 H2 H 0.388308420 0.807576250 0.173446630 H3 H -0.020289220 1.067358990 0.290639850 H4 H 0.198047130 0.806786700 0.171813620 H5 H 0.640356550 0.750143530 0.119048290 H6 H -0.220106310 1.297201350 0.365835220 H7 H 0.239777090 0.748423980 0.115582840 H8 H 0.513267340 1.288908470 0.089596800 H9 H 0.721633690 1.213169410 0.047775620 H10 H 0.313038130 1.472954520 0.164968040 H11 H 0.531372650 1.212381730 0.046142470 H12 H 0.911128530 1.079622200 0.016961170 H13 H 0.050663730 1.626680840 0.263748350 H14 H 0.510546570 1.077904610 0.013496430 O1 O 0.907513980 0.857888690 0.042574550 O2 O -0.222653340 1.576412640 0.366712570 O3 O 0.381388040 0.855621240 0.038018980 N1 N 0.675663190 0.837903860 0.100735770 N2 N -0.129193470 1.349614390 0.331576900 N3 N 0.300933920 0.836323110 0.097506830 N4 N 0.821493450 1.015351960 0.045754440 N5 N 0.016637090 1.527062670 0.276595600 N6 N 0.446764800 1.013771320 0.042525370 #END data_T2_00520 loop_ _symmetry_equiv_pos_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 9.2084 _cell_length_b 15.2354 _cell_length_c 16.4575 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766172400 0.519326120 0.467521020 C2 C 0.735696680 0.565816710 0.548119190 C3 C 0.605367940 0.605311830 0.570414740 C4 C 0.599413130 0.644320050 0.646771950 C5 C 0.534125630 0.716546130 0.764091480 C6 C 0.898610300 0.565095620 0.430739970 C7 C 0.905297440 0.603996870 0.354315410 C8 C 1.036393390 0.642400830 0.331929670 C9 C 1.224034710 0.713498510 0.267014510 C10 C 0.815551710 0.426440470 0.489471780 C11 C 0.752363100 0.348756200 0.462458580 C12 C 0.813557340 0.270547850 0.489501380 C13 C 0.872183850 0.126427490 0.515815130 C14 C 0.987486800 0.518428940 0.563691370 C15 C 0.856114170 0.565328420 0.600445490 C16 C 0.850313000 0.604318740 0.676853530 C17 C 0.720110520 0.643830610 0.699219930 C18 C 1.019028600 0.564607470 0.483066580 C19 C 1.150244910 0.603003850 0.460755440 C20 C 1.157091170 0.641911640 0.384377680 C21 C 0.935969980 0.425952220 0.541798500 C22 C 0.997309360 0.347763300 0.568897900 C23 C 0.934254500 0.270058350 0.541949250 H1 H 0.672636810 0.519707530 0.426878480 H2 H 0.512368740 0.605679290 0.530002410 H3 H 0.812295140 0.604370530 0.313905360 H4 H 0.659357400 0.349137250 0.422050950 H5 H 0.388047420 0.700551370 0.667034740 H6 H 1.019665040 0.697753050 0.211956360 H7 H 0.697525270 0.160299460 0.439748330 H8 H 1.081018090 0.518051850 0.604337040 H9 H 0.943312150 0.603932170 0.717265740 H10 H 1.243241050 0.602623390 0.501169860 H11 H 1.090302760 0.347390260 0.609314450 H12 H 0.738119130 0.699132000 0.819155410 H13 H 1.369738480 0.696332290 0.364075980 H14 H 1.047599230 0.158880090 0.591867690 O1 O 0.464745170 0.756566680 0.814397570 O2 O 1.294338290 0.752881750 0.216678630 O3 O 0.871217470 0.046974850 0.515876300 N1 N 0.489086180 0.688521440 0.687432090 N2 N 1.079886340 0.685915180 0.261762820 N3 N 0.778591140 0.183191610 0.474814600 N4 N 0.677625220 0.687756840 0.769360040 N5 N 1.268425280 0.685151130 0.343690970 N6 N 0.967130110 0.182427310 0.556742900 #END data_T2_00521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5044 _cell_length_b 10.3128 _cell_length_c 34.6329 _cell_angle_alpha 90.0 _cell_angle_beta 141.814 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179821150 0.340563690 0.315149600 C2 C 0.167244890 0.193419600 0.310229280 C3 C 0.092654400 0.124227090 0.255913640 C4 C 0.094128180 -0.009803150 0.261209400 C5 C 0.063626410 -0.228868430 0.244957440 C6 C 0.192995090 0.385662420 0.363890340 C7 C 0.140052960 0.478146140 0.354704730 C8 C 0.163188310 0.505835440 0.405142910 C9 C 0.172670670 0.585237580 0.472202050 C10 C 0.271796250 0.363753810 0.343865680 C11 C 0.285107050 0.437770740 0.317830500 C12 C 0.374508510 0.446979220 0.351411780 C13 C 0.506290080 0.492266590 0.387358450 C14 C 0.315181280 0.225248070 0.421221790 C15 C 0.240894580 0.130676460 0.367943310 C16 C 0.242467550 -0.003401130 0.373311570 C17 C 0.167949090 -0.072692220 0.319057580 C18 C 0.266645160 0.322918820 0.421604720 C19 C 0.289867610 0.350516350 0.472103850 C20 C 0.237009240 0.442946240 0.462991240 C21 C 0.345446430 0.301010090 0.401580100 C22 C 0.434920810 0.310141780 0.435229010 C23 C 0.448329310 0.384090350 0.409259850 H1 H 0.122612520 0.389295340 0.270319830 H2 H 0.035780550 0.172689770 0.211341190 H3 H 0.083174510 0.526601770 0.310130950 H4 H 0.228223150 0.486218470 0.273255190 H5 H -0.027890680 -0.094421590 0.171478350 H6 H 0.071945640 0.650904030 0.379523130 H7 H 0.377364620 0.565759320 0.301841650 H8 H 0.372386370 0.176509010 0.466049920 H9 H 0.299354040 -0.051853410 0.417885010 H10 H 0.346749590 0.302057190 0.516675980 H11 H 0.491797490 0.261675190 0.479799840 H12 H 0.186220010 -0.276825830 0.339261690 H13 H 0.286057590 0.468502300 0.547307150 H14 H 0.591475760 0.383357270 0.469625770 O1 O 0.026399350 -0.332478860 0.220009750 O2 O 0.157534920 0.646468040 0.493265030 O3 O 0.558678730 0.534621480 0.391231550 N1 N 0.032390900 -0.106226000 0.217478270 N2 N 0.125768090 0.590927510 0.412077850 N3 N 0.411455270 0.511318100 0.339425310 N4 N 0.147705150 -0.204463710 0.307841780 N5 N 0.241081970 0.492689220 0.502441320 N6 N 0.526769430 0.413079700 0.429788830 #END data_T2_00522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3062 _cell_length_b 24.1853 _cell_length_c 14.8274 _cell_angle_alpha 90.0 _cell_angle_beta 56.1572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.938155250 0.618503870 0.693673550 C2 C 0.899250600 0.556757530 0.718920490 C3 C 0.767205310 0.525048110 0.711528470 C4 C 0.753202080 0.469305770 0.738118730 C5 C 0.675785030 0.376918820 0.772380420 C6 C 0.903528560 0.645635850 0.796265540 C7 C 0.775057940 0.688674160 0.853936950 C8 C 0.764650890 0.707698790 0.945595770 C9 C 0.693892160 0.753299560 1.099928580 C10 C 1.155371280 0.623889870 0.607152290 C11 C 1.238657760 0.648622520 0.505793290 C12 C 1.440055220 0.649332720 0.438380670 C13 C 1.760200260 0.661129480 0.299130870 C14 C 1.148236200 0.575762270 0.754114390 C15 C 1.013556100 0.533501870 0.751806320 C16 C 0.999717660 0.477742860 0.778422700 C17 C 0.867773360 0.445996000 0.771080960 C18 C 1.017834540 0.622380030 0.829151750 C19 C 1.007572590 0.641368310 0.920831880 C20 C 0.879221960 0.684389000 0.978558400 C21 C 1.269677530 0.600633990 0.640038360 C22 C 1.471170870 0.601317000 0.572688070 C23 C 1.554626380 0.626023030 0.471342770 H1 H 0.849365290 0.636566030 0.668131000 H2 H 0.678943850 0.543010450 0.686120190 H3 H 0.686785070 0.706633750 0.828533870 H4 H 1.150371250 0.666579070 0.480396560 H5 H 0.540682290 0.429330660 0.720479270 H6 H 0.557274380 0.773911890 1.020343610 H7 H 1.533461200 0.689517250 0.287214190 H8 H 1.237018140 0.557697040 0.779659550 H9 H 1.088014050 0.459783740 0.803810380 H10 H 1.095857760 0.623406520 0.946224710 H11 H 1.559442510 0.583352400 0.598087540 H12 H 0.872985440 0.361722760 0.816083430 H13 H 0.889580280 0.706305030 1.115947040 H14 H 1.865764620 0.621910370 0.382819360 O1 O 0.601398230 0.332335870 0.782199200 O2 O 0.623208520 0.784924820 1.176043320 O3 O 1.905359640 0.674071500 0.213123910 N1 N 0.639100540 0.426760780 0.739658040 N2 N 0.654600050 0.749071870 1.020156060 N3 N 1.567706450 0.670146170 0.334414630 N4 N 0.818070190 0.390349090 0.791147640 N5 N 0.833568760 0.712659970 1.071646190 N6 N 1.746675770 0.633734200 0.385904470 #END data_T2_00523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.1085 _cell_length_b 9.7107 _cell_length_c 18.407 _cell_angle_alpha 109.5276 _cell_angle_beta 97.6441 _cell_angle_gamma 102.516 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349583160 0.837958250 0.785861100 C2 C 0.279410830 0.804261460 0.700466000 C3 C 0.211939790 0.895949790 0.674910920 C4 C 0.154540570 0.845052570 0.594379260 C5 C 0.044175830 0.813354650 0.469749850 C6 C 0.281502160 0.701159240 0.804891070 C7 C 0.215770080 0.706127890 0.867158230 C8 C 0.160126600 0.568493820 0.874471440 C9 C 0.053022780 0.376731260 0.911967070 C10 C 0.500143470 0.834978380 0.785351840 C11 C 0.618251580 0.952489780 0.831165060 C12 C 0.746490370 0.927431160 0.822015410 C13 C 0.978757110 0.943439380 0.829123640 C14 C 0.367552180 0.584268060 0.688068150 C15 C 0.289188000 0.666228370 0.647256870 C16 C 0.231827630 0.615172140 0.566676310 C17 C 0.164340520 0.706698630 0.541046390 C18 C 0.291279180 0.563125170 0.751681580 C19 C 0.235658010 0.425347360 0.758922360 C20 C 0.169926170 0.430139370 0.821138480 C21 C 0.509920650 0.696944330 0.732142260 C22 C 0.638139210 0.671710630 0.722929870 C23 C 0.756290380 0.789077550 0.768682700 H1 H 0.341985400 0.945174590 0.827189040 H2 H 0.204404070 1.002559400 0.716007310 H3 H 0.208224520 0.812735850 0.908251130 H4 H 0.610694310 1.059095610 0.872254090 H5 H 0.056532490 1.005358160 0.569672920 H6 H 0.064644860 0.605630560 0.974528650 H7 H 0.912138880 1.124458830 0.898669810 H8 H 0.375143040 0.477051910 0.646736410 H9 H 0.239393570 0.508573730 0.525584520 H10 H 0.243214270 0.318747280 0.717827170 H11 H 0.645683720 0.565107920 0.681831040 H12 H 0.084955950 0.604075080 0.414985710 H13 H 0.093070570 0.204347130 0.819842680 H14 H 0.940562400 0.723174200 0.743983740 O1 O -0.019476800 0.834051890 0.415651400 O2 O -0.008806620 0.309038360 0.947408050 O3 O 1.104316140 0.990490800 0.847764740 N1 N 0.081702830 0.906734140 0.549793590 N2 N 0.089273260 0.532831790 0.928483160 N3 N 0.882002720 1.018115880 0.857544390 N4 N 0.097011210 0.690614200 0.466483400 N5 N 0.104580770 0.316711560 0.845172670 N6 N 0.897310630 0.801995660 0.774233810 #END data_T2_00524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0039 _cell_length_b 25.9531 _cell_length_c 20.2474 _cell_angle_alpha 90.0 _cell_angle_beta 48.6705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262106760 0.642645120 0.367969790 C2 C 0.325371430 0.650637750 0.399697760 C3 C 0.387525630 0.693921270 0.384160970 C4 C 0.439030240 0.693773560 0.418809700 C5 C 0.538761390 0.712460090 0.460831710 C6 C 0.306711430 0.592549860 0.314959290 C7 C 0.353187780 0.586978610 0.228146000 C8 C 0.388997710 0.537964430 0.191508770 C9 C 0.459747440 0.466468190 0.101977780 C10 C 0.141236750 0.631901700 0.450328880 C11 C 0.048580990 0.659432090 0.477358810 C12 C -0.054772070 0.643530680 0.554595070 C13 C -0.240859100 0.633148760 0.675230560 C14 C 0.243117200 0.565364360 0.457269110 C15 C 0.315039010 0.608589170 0.448285620 C16 C 0.366508300 0.608388930 0.482995180 C17 C 0.428673770 0.651627260 0.467510590 C18 C 0.296379110 0.550500990 0.363547360 C19 C 0.332170350 0.501445420 0.326981290 C20 C 0.378641530 0.495817980 0.240209510 C21 C 0.130904310 0.589852850 0.498917130 C22 C 0.027563820 0.573899320 0.576193370 C23 C -0.065128600 0.601384470 0.603295870 H1 H 0.270135330 0.675306660 0.330229180 H2 H 0.395493250 0.726396320 0.346642410 H3 H 0.361163570 0.619454340 0.190624930 H4 H 0.056566440 0.691908510 0.439834540 H5 H 0.529598870 0.764416770 0.386133010 H6 H 0.457250640 0.539209670 0.057604520 H7 H -0.184139950 0.691812290 0.582421730 H8 H 0.235094560 0.532704050 0.495009070 H9 H 0.358516620 0.575915230 0.520526450 H10 H 0.324186680 0.468972380 0.364510070 H11 H 0.019589780 0.541426720 0.613718740 H12 H 0.499561190 0.642175260 0.527385350 H13 H 0.427210990 0.416967650 0.198857050 H14 H -0.214177890 0.569569990 0.723673140 O1 O 0.596695550 0.734416710 0.470590770 O2 O 0.501658350 0.438620920 0.039094120 O3 O -0.340760950 0.639058280 0.728410670 N1 N 0.505729840 0.729799050 0.415876260 N2 N 0.438071110 0.519144880 0.108571210 N3 N -0.161876140 0.661876370 0.599460130 N4 N 0.489552130 0.663963120 0.491950970 N5 N 0.421894110 0.453308950 0.184645690 N6 N -0.178053450 0.596040460 0.675534920 #END data_T2_00525 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 20.4415 _cell_length_b 23.2404 _cell_length_c 14.3797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.827609040 0.471219200 0.538600240 C2 C 0.855573580 0.416490490 0.582327480 C3 C 0.880049530 0.369183160 0.534252050 C4 C 0.903407810 0.323397200 0.586990720 C5 C 0.946995180 0.238221040 0.640310600 C6 C 0.758427680 0.477865500 0.577706780 C7 C 0.701195090 0.482169980 0.525745130 C8 C 0.642829610 0.488013710 0.574598190 C9 C 0.535598810 0.498128900 0.620744570 C10 C 0.867472100 0.521175510 0.578428040 C11 C 0.901950270 0.561882100 0.527074480 C12 C 0.935321870 0.604132980 0.576535120 C13 C 0.997403120 0.681438620 0.623803350 C14 C 0.825619030 0.473951770 0.717970800 C15 C 0.854490800 0.417977390 0.679923190 C16 C 0.877847070 0.372207580 0.732774720 C17 C 0.902322560 0.324887560 0.684813320 C18 C 0.757344810 0.479352360 0.675303120 C19 C 0.698992670 0.485194330 0.724269900 C20 C 0.641744170 0.489503980 0.672421000 C21 C 0.866389330 0.522662370 0.676024460 C22 C 0.899747690 0.564906420 0.725598130 C23 C 0.934236620 0.605623370 0.674357510 H1 H 0.828450430 0.470062310 0.462793530 H2 H 0.880889750 0.368040100 0.458877920 H3 H 0.702034500 0.481022430 0.450371160 H4 H 0.902788500 0.560729320 0.451700630 H5 H 0.938397960 0.255864060 0.497431710 H6 H 0.561764540 0.493816340 0.479518670 H7 H 0.984554440 0.661623370 0.482319880 H8 H 0.824778330 0.475104720 0.793777680 H9 H 0.877015060 0.373360880 0.808148620 H10 H 0.698159850 0.486343220 0.799643960 H11 H 0.898913380 0.566050280 0.800972420 H12 H 0.935250240 0.260186530 0.781157260 H13 H 0.558616470 0.498140160 0.763244300 H14 H 0.981405520 0.665946590 0.766045580 O1 O 0.971365370 0.190772520 0.642745240 O2 O 0.476683370 0.503314090 0.619217520 O3 O 1.031995450 0.723711790 0.622896840 N1 N 0.930554780 0.270730070 0.562179700 N2 N 0.578256090 0.493298910 0.545424520 N3 N 0.973708640 0.650272870 0.548043790 N4 N 0.928859540 0.273058150 0.714986460 N5 N 0.576560730 0.495626630 0.698231360 N6 N 0.972013440 0.652600680 0.700850780 #END data_T2_00526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.4928 _cell_length_b 11.124 _cell_length_c 23.9809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922115990 0.472619950 0.097414440 C2 C 0.922454270 0.544353630 0.151834100 C3 C 0.926504710 0.668777560 0.156451700 C4 C 0.926064910 0.717061510 0.209964000 C5 C 0.927226000 0.839422650 0.287382350 C6 C 0.971089320 0.382506200 0.101871500 C7 C 1.016050730 0.370816910 0.064471350 C8 C 1.056525820 0.282948820 0.075954460 C9 C 1.133189240 0.154032370 0.075802660 C10 C 0.867326260 0.398329890 0.098017720 C11 C 0.825028950 0.399983100 0.057389180 C12 C 0.778222680 0.325470000 0.065645390 C13 C 0.693799140 0.221206600 0.059539960 C14 C 0.914116650 0.337110290 0.184395430 C15 C 0.918101790 0.470622500 0.199160460 C16 C 0.917651180 0.518798890 0.252719940 C17 C 0.921702270 0.643159030 0.257400410 C18 C 0.966736890 0.308774640 0.149198190 C19 C 1.007197110 0.220836860 0.160740660 C20 C 1.052163350 0.209046190 0.123390990 C21 C 0.862973730 0.324598340 0.145344480 C22 C 0.816175500 0.250003790 0.153657930 C23 C 0.773860020 0.251567630 0.113081680 H1 H 0.925497340 0.529893220 0.060655110 H2 H 0.929860760 0.725715830 0.119899020 H3 H 1.019409380 0.427761230 0.027920920 H4 H 0.828390810 0.456934310 0.020841290 H5 H 0.932781830 0.909876290 0.206212430 H6 H 1.121338310 0.282391700 0.012507630 H7 H 0.719076100 0.343914700 -0.002372400 H8 H 0.910736480 0.279843350 0.221156990 H9 H 0.914284260 0.461851500 0.289268610 H10 H 1.003832750 0.163895370 0.197291540 H11 H 0.812814500 0.193068620 0.190211260 H12 H 0.920128490 0.695529050 0.343797490 H13 H 1.108684640 0.068042150 0.150091990 H14 H 0.706423350 0.129565340 0.135212170 O1 O 0.929071650 0.927400130 0.317037360 O2 O 1.176724180 0.103231020 0.062615460 O3 O 0.648377620 0.184050090 0.043075430 N1 N 0.929318230 0.834712950 0.229288460 N2 N 1.105695810 0.247784180 0.048104060 N3 N 0.729436110 0.305303740 0.034176880 N4 N 0.922503410 0.719271290 0.303387930 N5 N 1.098881250 0.132342920 0.122203740 N6 N 0.722621350 0.189862380 0.108276630 #END data_T2_00527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2415 _cell_length_b 18.8627 _cell_length_c 15.0755 _cell_angle_alpha 90.0 _cell_angle_beta 46.814 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.708592520 0.330450960 0.530780620 C2 C 0.856435900 0.340186290 0.516044240 C3 C 0.985676400 0.386687780 0.435951560 C4 C 1.109085690 0.387684500 0.436313530 C5 C 1.339424480 0.409382440 0.401833600 C6 C 0.703932630 0.251696470 0.509083900 C7 C 0.704932750 0.223770680 0.423123350 C8 C 0.700054340 0.150325040 0.417628610 C9 C 0.693612900 0.034642690 0.372352570 C10 C 0.558248330 0.344107600 0.665140060 C11 C 0.436788070 0.393904500 0.710398610 C12 C 0.309429370 0.398204590 0.836152790 C13 C 0.076945210 0.426011590 1.033108510 C14 C 0.698145100 0.249484670 0.673960710 C15 C 0.850751130 0.296132430 0.593948810 C16 C 0.974113240 0.297076410 0.594419690 C17 C 1.103387720 0.343528260 0.514399240 C18 C 0.698248030 0.207642270 0.586988820 C19 C 0.693369750 0.134158450 0.581593070 C20 C 0.694356660 0.106168560 0.495714200 C21 C 0.552563660 0.300053450 0.743045150 C22 C 0.425225170 0.304292630 0.868867300 C23 C 0.303731300 0.354048460 0.914238410 H1 H 0.713013520 0.364669910 0.470266530 H2 H 0.990051010 0.420714080 0.375795780 H3 H 0.709320220 0.257796580 0.362960890 H4 H 0.441190500 0.427929700 0.650228150 H5 H 1.293939230 0.463328440 0.305540490 H6 H 0.702679990 0.120253780 0.278559250 H7 H 0.138155740 0.478559750 0.883471590 H8 H 0.693735060 0.215266570 0.734470240 H9 H 0.969707960 0.263056630 0.654596460 H10 H 0.688977060 0.100138220 0.641763280 H11 H 0.420847040 0.270271390 0.929029550 H12 H 1.277413260 0.335257270 0.532020750 H13 H 0.686150320 -0.007817820 0.505041090 H14 H 0.121627920 0.350487410 1.109951930 O1 O 1.468198230 0.433557120 0.361232200 O2 O 0.691598380 -0.017048280 0.325804470 O3 O -0.049851880 0.453568170 1.120314030 N1 N 1.252485810 0.426720020 0.369665700 N2 N 0.699454080 0.105812330 0.344415900 N3 N 0.171382970 0.440949430 0.910237610 N4 N 1.243585030 0.357744450 0.491641920 N5 N 0.690554370 0.036836640 0.466391580 N6 N 0.162482970 0.371973820 1.032213680 #END data_T2_00528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.8464 _cell_length_b 26.9032 _cell_length_c 11.389 _cell_angle_alpha 90.0 _cell_angle_beta 79.3124 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282528880 0.877393210 0.641531070 C2 C 0.252725390 0.850716920 0.754634840 C3 C 0.199700470 0.827507600 0.770201330 C4 C 0.179898040 0.805203240 0.880286260 C5 C 0.128837170 0.763650300 1.042207470 C6 C 0.294566720 0.930233250 0.679831390 C7 C 0.276725660 0.973903370 0.632495580 C8 C 0.292121030 1.018491750 0.679656380 C9 C 0.306024530 1.100387960 0.725436130 C10 C 0.340736440 0.852328250 0.605096300 C11 C 0.361706750 0.830474740 0.494938830 C12 C 0.415919880 0.809520140 0.479266710 C13 C 0.501463560 0.770448370 0.409085790 C14 C 0.341660570 0.879007030 0.809665040 C15 C 0.284899110 0.851595020 0.846116520 C16 C 0.265145970 0.829293710 0.956287480 C17 C 0.212146550 0.806083360 0.971980630 C18 C 0.326740580 0.931111410 0.771313780 C19 C 0.342171750 0.975689440 0.818583840 C20 C 0.324369510 1.019371990 0.771351100 C21 C 0.372910330 0.853206320 0.696578700 C22 C 0.427152460 0.832260920 0.681026070 C23 C 0.448168340 0.810400230 0.570960830 H1 H 0.257536590 0.876710700 0.570476010 H2 H 0.174857200 0.826826980 0.699541260 H3 H 0.251878570 0.973222900 0.561841980 H4 H 0.336855210 0.829794630 0.424292670 H5 H 0.097556070 0.772052610 0.882477460 H6 H 0.259776570 1.080336650 0.592463850 H7 H 0.438691020 0.778269570 0.302862720 H8 H 0.366649660 0.879688620 0.880725580 H9 H 0.289998510 0.829969180 1.026932060 H10 H 0.367020560 0.976365090 0.889234740 H11 H 0.451996970 0.832937160 0.751684350 H12 H 0.191089790 0.774605300 1.148428890 H13 H 0.353311400 1.082889720 0.858413560 H14 H 0.532225300 0.780823230 0.568813440 O1 O 0.091735440 0.740460280 1.106307320 O2 O 0.304807280 1.145370830 0.725383730 O3 O 0.539795250 0.748620970 0.345018990 N1 N 0.129980670 0.779415090 0.925099670 N2 N 0.281712440 1.067779600 0.653837090 N3 N 0.449072650 0.785245760 0.382936900 N4 N 0.180355450 0.780789880 1.068333590 N5 N 0.332086930 1.069154440 0.797071630 N6 N 0.499447280 0.786620480 0.526171430 #END data_T2_00529 loop_ _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 17.1233 _cell_length_b 16.0206 _cell_length_c 8.102 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515451990 0.750053420 0.375150000 C2 C 0.463213790 0.826379120 0.401209770 C3 C 0.451079730 0.890546400 0.288287970 C4 C 0.401143370 0.954738000 0.335549800 C5 C 0.325495200 1.073214290 0.352851880 C6 C 0.573918480 0.750056470 0.517900540 C7 C 0.654895970 0.750044130 0.503124670 C8 C 0.698088840 0.750032250 0.648554400 C9 C 0.794309460 0.750007950 0.847019370 C10 C 0.463225150 0.673720610 0.401234110 C11 C 0.451102020 0.609540460 0.288334930 C12 C 0.401167240 0.545350150 0.335611050 C13 C 0.325508810 0.426881640 0.352921660 C14 C 0.448197550 0.750059790 0.660158600 C15 C 0.426620620 0.826382410 0.556283270 C16 C 0.376644260 0.890553320 0.603728040 C17 C 0.364465060 0.954741310 0.490983760 C18 C 0.537325130 0.750059880 0.672975110 C19 C 0.580459630 0.750051190 0.818567960 C20 C 0.661410650 0.750035720 0.803988880 C21 C 0.426631660 0.673723980 0.556308660 C22 C 0.376666260 0.609547550 0.603776620 C23 C 0.364489020 0.545353400 0.491044670 H1 H 0.543874880 0.750053620 0.254697110 H2 H 0.479337380 0.890535700 0.168519610 H3 H 0.683153920 0.750040030 0.383356630 H4 H 0.479360630 0.609544040 0.168567430 H5 H 0.391894920 1.045901730 0.141365440 H6 H 0.821095280 0.749996750 0.593776570 H7 H 0.391898070 0.454192390 0.141419750 H8 H 0.419773430 0.750065180 0.780610190 H9 H 0.348379120 0.890548170 0.723488510 H10 H 0.552194820 0.750052510 0.938328800 H11 H 0.348402410 0.609556350 0.723538580 H12 H 0.285512880 1.045911590 0.592187510 H13 H 0.714713690 0.750004720 1.044599400 H14 H 0.285517280 0.454201300 0.592243570 O1 O 0.293847080 1.138639780 0.319488740 O2 O 0.857572960 0.749977930 0.913700680 O3 O 0.293844380 0.361466020 0.319552620 N1 N 0.376594930 1.026779990 0.255121190 N2 N 0.778062980 0.750006840 0.678300530 N3 N 0.376619560 0.473304120 0.255194840 N4 N 0.319300460 1.026785120 0.497921500 N5 N 0.720768570 0.750012530 0.921101040 N6 N 0.319324920 0.473309660 0.497995390 #END data_T2_00530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1356 _cell_length_b 35.4561 _cell_length_c 21.0143 _cell_angle_alpha 90.0 _cell_angle_beta 155.2472 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.461694730 0.353211730 0.850826410 C2 C 0.624015640 0.352710720 0.856936020 C3 C 0.524115090 0.332697670 0.759896010 C4 C 0.705062180 0.335969410 0.784226000 C5 C 0.916443060 0.331834640 0.776157120 C6 C 0.710119870 0.340620710 1.007913040 C7 C 0.682660270 0.310435170 1.037858470 C8 C 0.936050120 0.303535890 1.189199310 C9 C 1.281094020 0.280634180 1.415521170 C10 C 0.392603220 0.394645180 0.835293010 C11 C 0.098146810 0.409888090 0.720059330 C12 C 0.084471330 0.448428170 0.726178460 C13 C -0.063378890 0.509389200 0.684476350 C14 C 0.961340060 0.394649540 1.066773250 C15 C 0.895872980 0.375257110 0.974432940 C16 C 1.077109280 0.378560000 0.998900300 C17 C 0.977551440 0.358568230 0.901996010 C18 C 0.981979250 0.363167210 1.125410830 C19 C 1.235660330 0.356297970 1.276865170 C20 C 1.208540540 0.326134670 1.306969850 C21 C 0.664462510 0.417191740 0.952790710 C22 C 0.651144120 0.455750580 0.959064930 C23 C 0.356959900 0.471026970 0.843948180 H1 H 0.250534530 0.335698400 0.759561000 H2 H 0.314138490 0.315288200 0.669145740 H3 H 0.472694200 0.293023790 0.947109590 H4 H -0.111806670 0.392474410 0.629312380 H5 H 0.503958180 0.302619440 0.620798020 H6 H 0.837782970 0.255747760 1.206135630 H7 H -0.393072940 0.465171190 0.536852030 H8 H 1.172506490 0.412161700 1.158037640 H9 H 1.287048240 0.395976050 1.089637360 H10 H 1.445609700 0.373712150 1.367603650 H11 H 0.861106770 0.473162440 1.049805970 H12 H 1.294288880 0.368165190 0.962379260 H13 H 1.628112130 0.321293910 1.547717510 H14 H 0.397259390 0.530716840 0.878435350 O1 O 0.957935530 0.323311490 0.739182820 O2 O 1.396376570 0.261751570 1.507983270 O3 O -0.220272400 0.536815200 0.628914740 N1 N 0.674157500 0.320235190 0.710403070 N2 N 0.986431600 0.276388720 1.257921710 N3 N -0.164872140 0.472277130 0.631912990 N4 N 1.099807510 0.355536380 0.894369250 N5 N 1.412082810 0.311689750 1.441888160 N6 N 0.260778900 0.507578280 0.815879320 #END data_T2_00531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5294 _cell_length_b 14.0582 _cell_length_c 23.2465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405795400 0.695633580 0.905800660 C2 C 0.427767710 0.745496720 0.961297950 C3 C 0.396310730 0.736424840 1.014738700 C4 C 0.424195670 0.787938490 1.060149350 C5 C 0.449742820 0.856578540 1.147466980 C6 C 0.393317830 0.774463380 0.861669280 C7 C 0.332881950 0.789764180 0.831321340 C8 C 0.331786270 0.865648550 0.792921010 C9 C 0.303852830 0.979252860 0.725560310 C10 C 0.468513890 0.640630230 0.884649500 C11 C 0.471313650 0.543393370 0.873647340 C12 C 0.533469470 0.506712120 0.854602680 C13 C 0.622273540 0.412566050 0.822967910 C14 C 0.511385960 0.803407230 0.891492130 C15 C 0.485219670 0.804136380 0.953512560 C16 C 0.513175660 0.855705810 0.998902350 C17 C 0.481781220 0.846714440 1.052345900 C18 C 0.450770100 0.833103540 0.853883860 C19 C 0.449748110 0.909046420 0.815484940 C20 C 0.389371810 0.924424860 0.785117530 C21 C 0.525966270 0.699270330 0.876864120 C22 C 0.588179070 0.662675100 0.857810950 C23 C 0.591054910 0.565487900 0.846799230 H1 H 0.361169540 0.650087090 0.911849600 H2 H 0.351944040 0.691128710 1.020749310 H3 H 0.288513340 0.744472790 0.837335080 H4 H 0.426942640 0.498107690 0.879664590 H5 H 0.366980460 0.762293490 1.137758410 H6 H 0.233420250 0.874595840 0.751497580 H7 H 0.524934820 0.355798950 0.840688750 H8 H 0.556010930 0.848956670 0.885446650 H9 H 0.557550300 0.900985560 0.992887940 H10 H 0.494120860 0.954330880 0.809473580 H11 H 0.632549370 0.707965420 0.851802790 H12 H 0.534002040 0.932767980 1.115125320 H13 H 0.400442160 1.045069490 0.728863240 H14 H 0.691956090 0.526273910 0.818054440 O1 O 0.447950620 0.878254680 1.197841330 O2 O 0.272531120 1.025749200 0.690508310 O3 O 0.655417290 0.344344040 0.807662480 N1 N 0.406041990 0.795283230 1.117815970 N2 N 0.281108420 0.900337820 0.756519060 N3 N 0.553779340 0.415070410 0.839929550 N4 N 0.495995270 0.887095940 1.105626330 N5 N 0.371061540 0.992151020 0.744329660 N6 N 0.643732690 0.506883450 0.827740160 #END data_T2_00532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7636 _cell_length_b 19.4 _cell_length_c 25.3876 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902057090 0.481008400 0.859059980 C2 C 0.821437930 0.478006690 0.811840210 C3 C 0.822014190 0.428157330 0.772416870 C4 C 0.741322820 0.434522600 0.732652990 C5 C 0.627891640 0.421733670 0.659403760 C6 C 0.959321410 0.551741780 0.856841850 C7 C 1.075868410 0.563909080 0.855259750 C8 C 1.111169600 0.632304420 0.853351650 C9 C 1.211802440 0.733989600 0.849973570 C10 C 0.826528630 0.481672460 0.908104910 C11 C 0.831386470 0.434906300 0.949615920 C12 C 0.754966150 0.444350130 0.990808390 C13 C 0.649402240 0.437232900 1.066974620 C14 C 0.757470020 0.581031100 0.858477230 C15 C 0.742768000 0.532429170 0.811523240 C16 C 0.661988970 0.538859850 0.771771970 C17 C 0.662469930 0.489071570 0.732335270 C18 C 0.880651060 0.606164650 0.856524800 C19 C 0.915841390 0.674612710 0.854614760 C20 C 1.032316760 0.686853620 0.853033820 C21 C 0.747858080 0.536095300 0.907787880 C22 C 0.671360560 0.545609400 0.948970900 C23 C 0.676113410 0.498898970 0.990490710 H1 H 0.963162580 0.438735660 0.859304470 H2 H 0.882767550 0.386124250 0.772666910 H3 H 1.136621920 0.521876050 0.855505640 H4 H 0.892140550 0.392873440 0.949856950 H5 H 0.759301240 0.351860460 0.676711460 H6 H 1.293873020 0.637731500 0.851184150 H7 H 0.778982470 0.366043850 1.049837680 H8 H 0.696362850 0.623302910 0.858229240 H9 H 0.601226980 0.580888430 0.771532110 H10 H 0.855079610 0.716641370 0.854370830 H11 H 0.610599650 0.587638550 0.948722230 H12 H 0.530595660 0.510074800 0.675789790 H13 H 1.065168010 0.795946290 0.850263650 H14 H 0.550278390 0.524259200 1.048916550 O1 O 0.587023540 0.399609280 0.619040930 O2 O 1.289148030 0.775082090 0.848205700 O3 O 0.612865310 0.418233770 1.109119400 N1 N 0.718472950 0.394825200 0.688297160 N2 N 1.218503520 0.662224810 0.851488760 N3 N 0.736909000 0.408106220 1.037313090 N4 N 0.595298400 0.480035060 0.687800890 N5 N 1.095328990 0.747434760 0.850992130 N6 N 0.613734160 0.493316130 1.036816580 #END data_T2_00533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1266 _cell_length_b 10.3286 _cell_length_c 46.905 _cell_angle_alpha 90.0 _cell_angle_beta 24.4494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784634830 0.250782330 0.600113220 C2 C 0.748429880 0.103906410 0.605722670 C3 C 0.738336440 0.032438640 0.582767120 C4 C 0.704136830 -0.100896360 0.592672770 C5 C 0.651478520 -0.319974960 0.596620270 C6 C 0.524337410 0.299783620 0.673470180 C7 C 0.325736860 0.393048990 0.707499670 C8 C 0.103015040 0.424490990 0.774398810 C9 C -0.297527350 0.509522180 0.883521550 C10 C 1.051886530 0.273415600 0.561116710 C11 C 1.296918500 0.344463710 0.500660140 C12 C 1.517943490 0.353673370 0.473047560 C13 C 1.936381780 0.397665880 0.407738510 C14 C 0.741802170 0.140751850 0.658573840 C15 C 0.725124820 0.044038930 0.637531120 C16 C 0.690930680 -0.089340090 0.647469750 C17 C 0.680777750 -0.160903080 0.624555130 C18 C 0.501031740 0.239915710 0.705278930 C19 C 0.278330610 0.271268720 0.772202960 C20 C 0.079654980 0.364484160 0.806281450 C21 C 1.028581310 0.213547570 0.592925380 C22 C 1.249511910 0.222684260 0.565363210 C23 C 1.494584600 0.293666830 0.504929830 H1 H 0.802733420 0.297280310 0.575406540 H2 H 0.756363460 0.078680250 0.558195880 H3 H 0.343749750 0.439283590 0.682930610 H4 H 1.314914030 0.390690480 0.476093810 H5 H 0.694801770 -0.189372880 0.553148220 H6 H -0.173996980 0.570043310 0.815804220 H7 H 1.871145870 0.467608820 0.380221850 H8 H 0.723696600 0.094246430 0.683281160 H9 H 0.672960550 -0.135571660 0.672030270 H10 H 0.260346490 0.225030330 0.796765640 H11 H 1.231509620 0.176438500 0.589928890 H12 H 0.627050290 -0.363417130 0.645620220 H13 H -0.241746480 0.396001550 0.908276120 H14 H 1.803391610 0.293566800 0.472694750 O1 O 0.628849440 -0.424388600 0.589996820 O2 O -0.512238820 0.573065250 0.934974900 O3 O 2.173928240 0.438509510 0.362863080 N1 N 0.685808790 -0.199013990 0.576413170 N2 N -0.126878080 0.511319710 0.822101620 N3 N 1.786069390 0.415538400 0.414678150 N4 N 0.649320170 -0.292749270 0.626215960 N5 N -0.163368100 0.417583860 0.871904670 N6 N 1.749580240 0.321802460 0.464481050 #END data_T2_00534 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 18.7291 _cell_length_b 18.7291 _cell_length_c 18.7291 _cell_angle_alpha 115.577 _cell_angle_beta 115.577 _cell_angle_gamma 115.577 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277711280 0.566582040 0.745251600 C2 C 0.246571810 0.528698850 0.794017250 C3 C 0.162651170 0.507643970 0.788891670 C4 C 0.147292640 0.473714340 0.838556570 C5 C 0.089027530 0.416737510 0.906322230 C6 C 0.415264580 0.684801820 0.852821110 C7 C 0.473227140 0.795047290 0.897166710 C8 C 0.599781470 0.892439340 0.996303230 C9 C 0.803412480 1.077808460 1.155353190 C10 C 0.254714460 0.470561410 0.655546110 C11 C 0.177642240 0.400630050 0.534003090 C12 C 0.169121050 0.317795560 0.467209190 C13 C 0.123452970 0.170535640 0.320018420 C14 C 0.399708000 0.543668540 0.842708350 C15 C 0.312950410 0.516231590 0.847043450 C16 C 0.297673940 0.482283830 0.896754130 C17 C 0.213825470 0.461218010 0.891706010 C18 C 0.481643710 0.672334640 0.905847830 C19 C 0.608251200 0.769686800 1.005030340 C20 C 0.666314700 0.879943330 1.049453120 C21 C 0.321093470 0.458093990 0.708572690 C22 C 0.312665780 0.375269980 0.641866330 C23 C 0.235653730 0.305299210 0.520358440 H1 H 0.226151120 0.576265950 0.704065660 H2 H 0.111381520 0.517263460 0.747927560 H3 H 0.421957590 0.804669800 0.856208930 H4 H 0.126373170 0.410256550 0.493052970 H5 H 0.013637780 0.446551240 0.819749600 H6 H 0.667658940 1.051759500 1.047729710 H7 H 0.045140120 0.221141010 0.282985230 H8 H 0.451266050 0.533984720 0.883897940 H9 H 0.348933290 0.472645780 0.937695220 H10 H 0.659510700 0.760051770 1.045977680 H11 H 0.363926390 0.365639420 0.682821610 H12 H 0.206610250 0.410306900 0.973904920 H13 H 0.860632360 1.015515270 1.201883990 H14 H 0.238114790 0.184898550 0.437141390 O1 O 0.038480630 0.388723170 0.929068980 O2 O 0.897494310 1.183619710 1.228496200 O3 O 0.079846700 0.092649260 0.224054080 N1 N 0.072923830 0.446366130 0.848658400 N2 N 0.684685640 1.012474280 1.061919080 N3 N 0.102422890 0.235557160 0.346602320 N4 N 0.176853450 0.426845820 0.931682010 N5 N 0.788615410 0.992954300 1.144943330 N6 N 0.206352490 0.216036800 0.429626290 #END data_T2_00535 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 27.6736 _cell_length_b 27.6736 _cell_length_c 27.6736 _cell_angle_alpha 119.2127 _cell_angle_beta 119.2127 _cell_angle_gamma 119.2127 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.542816510 0.445949890 0.233772440 C2 C 0.510971190 0.353388010 0.179172210 C3 C 0.646602830 0.442590270 0.294078160 C4 C 0.589268710 0.333316630 0.217917740 C5 C 0.567705120 0.218293190 0.160766190 C6 C 0.446252330 0.370286200 0.102778190 C7 C 0.527457390 0.473699860 0.153430350 C8 C 0.415677280 0.378638540 0.013000900 C9 C 0.293632250 0.289850060 -0.162752490 C10 C 0.436425460 0.372690180 0.186897390 C11 C 0.509381860 0.478120120 0.308296490 C12 C 0.389356390 0.385076410 0.238636070 C13 C 0.252095400 0.300010330 0.193494960 C14 C 0.199466580 0.092820320 -0.106180310 C15 C 0.324154060 0.161249870 -0.005796440 C16 C 0.266592030 0.051755670 -0.082172660 C17 C 0.402017270 0.140731790 0.032519100 C18 C 0.259434040 0.178146830 -0.082191700 C19 C 0.147442670 0.082861140 -0.222824380 C20 C 0.228425480 0.186053290 -0.172398270 C21 C 0.249607040 0.180550670 0.001927440 C22 C 0.129369240 0.087283600 -0.067956250 C23 C 0.202105340 0.192492010 0.053237840 H1 H 0.687926930 0.595191460 0.377445860 H2 H 0.790880220 0.590980980 0.436934050 H3 H 0.671737910 0.622089760 0.296285680 H4 H 0.653666110 0.626509240 0.451151100 H5 H 0.822648190 0.501897870 0.421439030 H6 H 0.571729760 0.567409600 0.125257670 H7 H 0.533713550 0.576708030 0.451408300 H8 H 0.054359210 -0.056422040 -0.249853120 H9 H 0.122308770 -0.096633540 -0.225022320 H10 H 0.003162490 -0.065528870 -0.365674610 H11 H -0.014907670 -0.061107430 -0.210807700 H12 H 0.279542590 -0.056676890 -0.116292850 H13 H 0.028622820 0.008834830 -0.412474750 H14 H -0.009393240 0.018133060 -0.086324910 O1 O 0.607500040 0.207949150 0.180396820 O2 O 0.277930090 0.293995480 -0.208617290 O3 O 0.228004140 0.306207480 0.219764810 N1 N 0.685715700 0.376049960 0.291643720 N2 N 0.451015800 0.437326930 0.014598900 N3 N 0.415445290 0.446027670 0.319660790 N4 N 0.393213890 0.075216990 0.002036170 N5 N 0.158514120 0.136493770 -0.275008860 N6 N 0.122943320 0.145194240 0.030052900 #END data_T2_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 12.4074 _cell_length_b 13.9901 _cell_length_c 19.2814 _cell_angle_alpha 90.0 _cell_angle_beta 61.3526 _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 0.461257100 0.067807120 0.266547760 C2 C 0.516275800 -0.009278680 0.296481390 C3 C 0.637297850 -0.041238940 0.257888750 C4 C 0.669524640 -0.112240520 0.295070300 C5 C 0.767770230 -0.226255010 0.330602070 C6 C 0.351615960 0.021439400 0.263923190 C7 C 0.334155960 0.015301700 0.197943170 C8 C 0.227863980 -0.029861590 0.207735780 C9 C 0.070468080 -0.096176650 0.192723480 C10 C 0.407820490 0.143793680 0.331443960 C11 C 0.437657100 0.240527990 0.322245610 C12 C 0.378682270 0.298259040 0.388834030 C13 C 0.308619590 0.421843200 0.478644660 C14 C 0.303238900 -0.001621310 0.401373950 C15 C 0.430297790 -0.047054600 0.369840490 C16 C 0.462407360 -0.118080380 0.407110900 C17 C 0.583346820 -0.150104250 0.368599960 C18 C 0.265637400 -0.016336910 0.337282690 C19 C 0.159263820 -0.061540650 0.347166900 C20 C 0.141685900 -0.067725640 0.281265480 C21 C 0.321841960 0.106017430 0.404803580 C22 C 0.262765800 0.163685980 0.471468420 C23 C 0.292504590 0.260395460 0.462363540 H1 H 0.528042470 0.097146790 0.209566230 H2 H 0.703697190 -0.012054630 0.201236390 H3 H 0.400559680 0.044479280 0.141289150 H4 H 0.504065700 0.269697640 0.265589490 H5 H 0.860169580 -0.149428550 0.224253590 H6 H 0.221781860 -0.030332540 0.098027480 H7 H 0.439832120 0.443900920 0.359788990 H8 H 0.236458720 -0.030966080 0.458354740 H9 H 0.396004270 -0.147245710 0.463770280 H10 H 0.092864970 -0.090712600 0.403824640 H11 H 0.196371220 0.134506100 0.528124060 H12 H 0.610218770 -0.259249100 0.437519590 H13 H -0.028170910 -0.140151480 0.311293780 H14 H 0.189879130 0.334080650 0.573054750 O1 O 0.845819810 -0.278762610 0.329921300 O2 O 0.007332730 -0.122327540 0.164134240 O3 O 0.293739460 0.500541960 0.507941700 N1 N 0.779695310 -0.159414710 0.273659200 N2 N 0.182564860 -0.048026330 0.155586310 N3 N 0.386496460 0.395567610 0.400427120 N4 N 0.645078590 -0.218560840 0.388518450 N5 N 0.047948390 -0.107173080 0.270445440 N6 N 0.251879950 0.336421030 0.515286480 #END data_T2_00537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5987 _cell_length_b 12.3787 _cell_length_c 18.5751 _cell_angle_alpha 90.0 _cell_angle_beta 90.2928 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334869560 0.702124600 0.161910260 C2 C 0.295288410 0.625993980 0.100986250 C3 C 0.360403470 0.534321970 0.078783570 C4 C 0.308584880 0.475469700 0.022091530 C5 C 0.264015530 0.352529050 -0.067495190 C6 C 0.343042260 0.814874940 0.128552390 C7 C 0.448328800 0.882059630 0.129524830 C8 C 0.436682420 0.982101730 0.096020250 C9 C 0.466245880 1.152403780 0.049237030 C10 C 0.223984130 0.705449740 0.214254300 C11 C 0.229150950 0.680582200 0.287281050 C12 C 0.117360310 0.688540450 0.325846160 C13 C -0.037903170 0.688887410 0.412072680 C14 C 0.126803760 0.760543960 0.100571910 C15 C 0.182079550 0.657780140 0.067612100 C16 C 0.130121590 0.598979030 0.010895980 C17 C 0.195112780 0.507329690 -0.011360200 C18 C 0.229832770 0.846661340 0.095177920 C19 C 0.218044500 0.946717180 0.061636430 C20 C 0.323210290 1.013961930 0.062568280 C21 C 0.110774450 0.737236030 0.180879880 C22 C -0.001131910 0.745239600 0.219392970 C23 C 0.003888420 0.720400370 0.292394550 H1 H 0.422804600 0.677432670 0.187831510 H2 H 0.447829150 0.509772660 0.104565700 H3 H 0.535757790 0.857507300 0.155301980 H4 H 0.316584080 0.656026720 0.313052370 H5 H 0.425768330 0.338333520 -0.002189130 H6 H 0.610906500 1.070624970 0.104686120 H7 H 0.149358470 0.646252880 0.436851560 H8 H 0.038870420 0.785231320 0.074646830 H9 H 0.042682870 0.623526480 -0.014872430 H10 H 0.130609070 0.971261730 0.035863140 H11 H -0.088563230 0.769781600 0.193613860 H12 H 0.096653000 0.430740420 -0.099213010 H13 H 0.281790510 1.163033570 0.007663450 H14 H -0.179756530 0.738662130 0.339827940 O1 O 0.270734100 0.275839990 -0.107731250 O2 O 0.513895650 1.237661260 0.032649950 O3 O -0.092318250 0.680263750 0.468923480 N1 N 0.347867680 0.382060070 -0.012810980 N2 N 0.521048980 1.067029040 0.087149500 N3 N 0.089334490 0.670112360 0.397855260 N4 N 0.170615130 0.431827930 -0.065065230 N5 N 0.343796660 1.116796750 0.034894790 N6 N -0.087918190 0.719879940 0.345600680 #END data_T2_00538 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 15.5822 _cell_length_b 15.5822 _cell_length_c 15.5822 _cell_angle_alpha 104.7529 _cell_angle_beta 104.7529 _cell_angle_gamma 104.7529 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344557810 0.999208260 0.358193190 C2 C 0.270750150 0.917582850 0.365106580 C3 C 0.289186120 0.859386130 0.416682080 C4 C 0.211961170 0.788780550 0.413911510 C5 C 0.111198310 0.663869830 0.432511340 C6 C 0.328917860 0.978217730 0.252916100 C7 C 0.396273490 0.971004480 0.210128250 C8 C 0.367979670 0.951404660 0.112976750 C9 C 0.357524780 0.920640290 -0.042597640 C10 C 0.317622150 1.086764300 0.390442850 C11 C 0.375465850 1.170806240 0.463317860 C12 C 0.337655620 1.242479440 0.481862340 C13 C 0.309635060 1.380165170 0.539818520 C14 C 0.174367640 0.977169980 0.261499910 C15 C 0.178149550 0.905591970 0.312495670 C16 C 0.100824110 0.834994870 0.309664510 C17 C 0.119145280 0.776761800 0.361178340 C18 C 0.236316680 0.966226630 0.200304750 C19 C 0.207909430 0.946612820 0.103109640 C20 C 0.275163590 0.939385670 0.060243240 C21 C 0.225020860 1.074773270 0.337831600 C22 C 0.187102880 1.146414650 0.356299660 C23 C 0.244839960 1.230460780 0.429129290 H1 H 0.416483640 1.008519170 0.399058570 H2 H 0.360703730 0.868656590 0.457319340 H3 H 0.467789170 0.980267560 0.250764060 H4 H 0.446979420 1.180060700 0.503951720 H5 H 0.258328580 0.708705730 0.498621490 H6 H 0.483843760 0.943789520 0.063659890 H7 H 0.439991880 1.364467040 0.596870270 H8 H 0.102439710 0.967853130 0.220634960 H9 H 0.029309020 0.825743560 0.269038340 H10 H 0.136392460 0.937354280 0.062482000 H11 H 0.115583860 1.137147630 0.315669650 H12 H -0.010875500 0.673846170 0.345673660 H13 H 0.214640280 0.908931920 -0.089288290 H14 H 0.170788310 1.329608160 0.443920950 O1 O 0.081181640 0.598208740 0.457343420 O2 O 0.377383810 0.906987130 -0.113947890 O3 O 0.319783140 1.459512270 0.586394940 N1 N 0.204991170 0.719857550 0.456083690 N2 N 0.415931060 0.939738040 0.049224480 N3 N 0.374923050 1.333241920 0.547959610 N4 N 0.060005320 0.701083340 0.373710250 N5 N 0.270944990 0.920963180 -0.033149170 N6 N 0.229936840 1.314467270 0.465586100 #END data_T2_00539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.8513 _cell_length_b 11.2098 _cell_length_c 21.8521 _cell_angle_alpha 90.0 _cell_angle_beta 30.8672 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548048680 0.653486850 0.169932690 C2 C 0.660578840 0.748431290 0.093493980 C3 C 0.717770260 0.787590530 0.106027920 C4 C 0.819492130 0.875079220 0.027264130 C5 C 0.987774750 1.015472050 -0.078229070 C6 C 0.430068560 0.712736740 0.221942060 C7 C 0.293387100 0.721891180 0.342512210 C8 C 0.201194830 0.779355930 0.371803630 C9 C 0.011607220 0.864321050 0.465724970 C10 C 0.607674940 0.558051800 0.083271620 C11 C 0.620384800 0.437150780 0.087212660 C12 C 0.677630220 0.364531650 -0.000157950 C13 C 0.763850830 0.209417140 -0.121551190 C14 C 0.627257390 0.739432530 0.007496020 C15 C 0.703676280 0.795194230 0.005112040 C16 C 0.805436380 0.882712800 -0.073752790 C17 C 0.862689860 0.921950860 -0.061323330 C18 C 0.473166170 0.759500170 0.133559650 C19 C 0.381054360 0.817014580 0.162729530 C20 C 0.244392370 0.826227950 0.283216210 C21 C 0.650772780 0.604815150 -0.005110980 C22 C 0.708051280 0.532273770 -0.092568820 C23 C 0.720827840 0.411403100 -0.088745240 H1 H 0.514575120 0.617167190 0.238582190 H2 H 0.684489520 0.751463040 0.174281170 H3 H 0.260108090 0.685772070 0.410766280 H4 H 0.587107250 0.401041530 0.155468070 H5 H 0.891320750 0.920540280 0.064346120 H6 H -0.002365570 0.782150010 0.562336520 H7 H 0.686338410 0.182602290 0.024673970 H8 H 0.660735160 0.775758530 -0.061154590 H9 H 0.838725450 0.918816540 -0.142016160 H10 H 0.414345040 0.853126550 0.094467000 H11 H 0.741342800 0.568395610 -0.160829720 H12 H 1.016611830 1.056487510 -0.192593700 H13 H 0.122923980 0.918095230 0.305397070 H14 H 0.811626780 0.318549210 -0.232264470 O1 O 1.068778640 1.080059380 -0.112025720 O2 O -0.105022100 0.898280060 0.542050540 O3 O 0.799559580 0.110819600 -0.164140820 N1 N 0.896562420 0.933022430 0.014936900 N2 N 0.060624850 0.803589490 0.480750980 N3 N 0.704785070 0.242778210 -0.022145630 N4 N 0.964040730 1.006239630 -0.123443850 N5 N 0.128103230 0.876807450 0.342370310 N6 N 0.772263790 0.315995960 -0.160526660 #END data_T2_00540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.2953 _cell_length_b 7.3127 _cell_length_c 27.3016 _cell_angle_alpha 90.0 _cell_angle_beta 53.2037 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400935450 1.268577810 0.205019990 C2 C 0.362873340 1.349723680 0.189517320 C3 C 0.317183790 1.262290300 0.196320850 C4 C 0.287731830 1.359842180 0.179565550 C5 C 0.226290190 1.459106990 0.158914880 C6 C 0.462017950 1.280495380 0.146410280 C7 C 0.499713760 1.134830470 0.116951910 C8 C 0.553666380 1.174146210 0.063931640 C9 C 0.646148930 1.165938060 -0.023638840 C10 C 0.397676520 1.400603830 0.250483840 C11 C 0.381248880 1.355947190 0.308543790 C12 C 0.381060110 1.496296480 0.343064510 C13 C 0.373616740 1.674557530 0.417059880 C14 C 0.429837680 1.597717810 0.163115050 C15 C 0.378599130 1.528809120 0.166716850 C16 C 0.349172050 1.626573910 0.149941630 C17 C 0.303494150 1.539343990 0.156712100 C18 C 0.477743880 1.459581870 0.123609580 C19 C 0.531702260 1.499117940 0.070572190 C20 C 0.569428830 1.353648190 0.041077960 C21 C 0.413402370 1.579690550 0.227683200 C22 C 0.413237310 1.720232470 0.262164200 C23 C 0.396822400 1.675797940 0.320211150 H1 H 0.388719470 1.129474050 0.222729400 H2 H 0.305037840 1.123986850 0.213935480 H3 H 0.487566530 0.996524570 0.134563700 H4 H 0.369100350 1.217638070 0.326152120 H5 H 0.219409610 1.196600410 0.194183590 H6 H 0.603793090 0.928206570 0.027058930 H7 H 0.354278360 1.393850810 0.430518210 H8 H 0.442051490 1.736820760 0.145404220 H9 H 0.361316080 1.764889030 0.132338290 H10 H 0.543845070 1.637430620 0.052966050 H11 H 0.425379140 1.858541950 0.244554440 H12 H 0.265126740 1.717228960 0.127899130 H13 H 0.649511060 1.448835560 -0.039225150 H14 H 0.399996740 1.914478890 0.364233180 O1 O 0.188007780 1.464361200 0.153821250 O2 O 0.692872180 1.111847580 -0.065681670 O3 O 0.365144470 1.723443100 0.464236790 N1 N 0.241142070 1.315186880 0.180384370 N2 N 0.600686320 1.064131100 0.024053310 N3 N 0.367312250 1.499673310 0.401433710 N4 N 0.265764090 1.595583160 0.144685470 N5 N 0.625308260 1.344527250 -0.011645880 N6 N 0.391934130 1.780069930 0.365734680 #END data_T2_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 10.0444 _cell_length_b 15.1567 _cell_length_c 14.0199 _cell_angle_alpha 90.0 _cell_angle_beta 97.8903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511433860 0.683842310 0.202074260 C2 C 0.410736170 0.656576660 0.269170960 C3 C 0.271920130 0.667123520 0.251030250 C4 C 0.197398600 0.637870930 0.321479940 C5 C 0.031783790 0.601274770 0.412835290 C6 C 0.611416550 0.745992440 0.260446410 C7 C 0.641372320 0.831750280 0.234975150 C8 C 0.735670100 0.877718670 0.298088080 C9 C 0.881623080 0.979936700 0.375893500 C10 C 0.590413100 0.600516690 0.184375130 C11 C 0.602661920 0.563932680 0.094943210 C12 C 0.679237300 0.487526650 0.094080460 C13 C 0.792475390 0.363888910 0.053813840 C14 C 0.625876750 0.613021180 0.359678020 C15 C 0.473004880 0.618042800 0.354923250 C16 C 0.398582650 0.588740500 0.425461890 C17 C 0.259812000 0.599247430 0.407431560 C18 C 0.673685600 0.707458440 0.346199340 C19 C 0.768035920 0.753366400 0.409408690 C20 C 0.798083650 0.839095330 0.384040040 C21 C 0.652682140 0.561982520 0.270128050 C22 C 0.729324960 0.485549420 0.269375840 C23 C 0.741650650 0.448903190 0.180031860 H1 H 0.463063240 0.713773590 0.135468120 H2 H 0.223835480 0.696876780 0.184797410 H3 H 0.593280210 0.861506280 0.168746070 H4 H 0.554561380 0.593692190 0.028718520 H5 H -0.013362850 0.661269950 0.277036440 H6 H 0.764677120 1.007932370 0.243211100 H7 H 0.683031450 0.443936310 -0.051645860 H8 H 0.674239570 0.583090650 0.426286880 H9 H 0.446678440 0.558973490 0.491683660 H10 H 0.816124450 0.723602120 0.475634140 H11 H 0.777405690 0.455788890 0.335605790 H12 H 0.167661320 0.549246110 0.526331460 H13 H 0.945704110 0.895908330 0.492505340 H14 H 0.864058180 0.331913470 0.197649230 O1 O -0.076907510 0.591729510 0.439552020 O2 O 0.945008310 1.047043510 0.395119010 O3 O 0.837756490 0.306267920 0.007845900 N1 N 0.060165690 0.638207170 0.326740810 N2 N 0.787919180 0.962474890 0.295107990 N3 N 0.711583970 0.434939640 0.019303020 N4 N 0.157660510 0.577874120 0.461004130 N5 N 0.885413460 0.902142110 0.429371720 N6 N 0.809078350 0.374606550 0.153566710 #END data_T2_00542 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 30.3212 _cell_length_b 14.714 _cell_length_c 23.1154 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319129030 0.179255740 0.177787720 C2 C 0.304639440 0.125286760 0.231058860 C3 C 0.261713120 0.117950770 0.251862910 C4 C 0.255305540 0.065378750 0.301174400 C5 C 0.227534950 -0.011885370 0.379747870 C6 C 0.354437470 0.245808920 0.198752130 C7 C 0.353391760 0.339843010 0.192392010 C8 C 0.388876400 0.388659290 0.214527590 C9 C 0.438419800 0.498504660 0.242939080 C10 C 0.342750530 0.111624710 0.138216730 C11 C 0.331866600 0.092803980 0.080964190 C12 C 0.357507770 0.028733390 0.052197170 C13 C 0.388882600 -0.069768000 -0.013335310 C14 C 0.384114770 0.098772390 0.228487160 C15 C 0.339998290 0.081495700 0.258644380 C16 C 0.333637680 0.028873860 0.307975650 C17 C 0.290746570 0.021485840 0.328824050 C18 C 0.389796540 0.202017680 0.226337910 C19 C 0.425317010 0.250765100 0.248505410 C20 C 0.424317540 0.344766500 0.242177420 C21 C 0.378109610 0.067833300 0.165802480 C22 C 0.403791480 0.003726750 0.137077320 C23 C 0.392948750 -0.015159460 0.079846720 H1 H 0.291663420 0.213269700 0.156362470 H2 H 0.234406220 0.151766120 0.230552970 H3 H 0.326083280 0.373659320 0.171086120 H4 H 0.304556360 0.126621730 0.059663030 H5 H 0.186623460 0.064517920 0.324725930 H6 H 0.379691130 0.531780170 0.199471750 H7 H 0.334332650 0.011516380 -0.035137880 H8 H 0.411578630 0.064757540 0.249915680 H9 H 0.360946460 -0.004951540 0.329275010 H10 H 0.452624260 0.216940670 0.269808750 H11 H 0.431097180 -0.030095920 0.158385330 H12 H 0.289416920 -0.062789440 0.404921360 H13 H 0.482485260 0.404473170 0.279666150 H14 H 0.437126800 -0.115789600 0.045057230 O1 O 0.202413290 -0.042433850 0.415504140 O2 O 0.455997420 0.571282850 0.250984840 O3 O 0.396418260 -0.112055960 -0.057155690 N1 N 0.217680530 0.044067670 0.332775620 N2 N 0.398270350 0.481139390 0.215622100 N3 N 0.355851470 -0.005484180 -0.003832710 N4 N 0.273042300 -0.024496600 0.375966560 N5 N 0.453632030 0.412575230 0.258813400 N6 N 0.411213180 -0.074048630 0.039358520 #END data_T2_00543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 17.4398 _cell_length_b 11.7823 _cell_length_c 12.7912 _cell_angle_alpha 90.0 _cell_angle_beta 67.1768 _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 0.097200910 0.221915580 0.508257340 C2 C 0.081605150 0.281860220 0.412253470 C3 C 0.007330010 0.332298780 0.420423120 C4 C 0.005721890 0.382742530 0.322958430 C5 C -0.028980750 0.475822720 0.189186450 C6 C 0.126675440 0.102067840 0.465417040 C7 C 0.090299700 0.001286690 0.518292100 C8 C 0.126606290 -0.099519050 0.465547690 C9 C 0.161881250 -0.285566340 0.414318520 C10 C 0.171757350 0.281831050 0.518597700 C11 C 0.173277780 0.332242630 0.616175730 C12 C 0.247486170 0.382674050 0.608142640 C13 C 0.352710910 0.475754220 0.639429890 C14 C 0.226514180 0.221917260 0.320335090 C15 C 0.151964730 0.281861080 0.310004900 C16 C 0.150450640 0.332300680 0.212435770 C17 C 0.076245040 0.382743480 0.220472140 C18 C 0.197035420 0.102068600 0.363167750 C19 C 0.233421750 0.001288720 0.310302460 C20 C 0.197129500 -0.099518400 0.363061070 C21 C 0.242117390 0.281831990 0.416348350 C22 C 0.316399020 0.332244380 0.408187230 C23 C 0.318009200 0.382675030 0.505656610 H1 H 0.042547970 0.221915880 0.587676280 H2 H -0.047004480 0.332303930 0.499396240 H3 H 0.035961310 0.001291330 0.597260630 H4 H 0.118934820 0.332246250 0.695138980 H5 H -0.115127350 0.454368130 0.356834930 H6 H 0.059612420 -0.242684970 0.562950090 H7 H 0.234306610 0.454320480 0.769026970 H8 H 0.281163820 0.221918940 0.240912250 H9 H 0.204794490 0.332307710 0.133473680 H10 H 0.287761780 0.001295200 0.231335880 H11 H 0.370734680 0.332249290 0.329215360 H12 H 0.089418470 0.454370850 0.059582630 H13 H 0.264159440 -0.242683080 0.265698980 H14 H 0.438853130 0.454321010 0.471775100 O1 O -0.067617160 0.527224670 0.143611300 O2 O 0.161898070 -0.388307930 0.414336920 O3 O 0.391342690 0.527173250 0.685000250 N1 N -0.056642240 0.439355200 0.301576370 N2 N 0.106799760 -0.212658670 0.494364960 N3 N 0.270212930 0.439275390 0.687134480 N4 N 0.053520600 0.439356710 0.141484600 N5 N 0.216962330 -0.212657290 0.334272720 N6 N 0.380375690 0.439277050 0.527042210 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.9996 _cell_length_b 16.4929 _cell_length_c 12.4354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617488000 0.739224250 0.019407070 C2 C 0.644921230 0.827359070 -0.005992710 C3 C 0.742666560 0.861518930 -0.000292580 C4 C 0.751701240 0.943161300 -0.026775580 C5 C 0.807107400 1.073119550 -0.061580560 C6 C 0.534418160 0.742380150 0.106431450 C7 C 0.539229010 0.705076900 0.206696170 C8 C 0.455303580 0.715233890 0.274790250 C9 C 0.339148420 0.713254860 0.414518740 C10 C 0.565173500 0.705680320 -0.081397110 C11 C 0.595869790 0.637538810 -0.139091150 C12 C 0.537842480 0.616854620 -0.228997900 C13 C 0.469488050 0.557958590 -0.380877590 C14 C 0.459628970 0.823676130 -0.037866200 C15 C 0.559029860 0.873309280 -0.037155200 C16 C 0.567952250 0.954987980 -0.063681220 C17 C 0.665610230 0.989218350 -0.058010590 C18 C 0.448526260 0.788330730 0.075268910 C19 C 0.364513000 0.798547050 0.143306820 C20 C 0.369212350 0.761291130 0.243555500 C21 C 0.479281590 0.751630930 -0.112559840 C22 C 0.421154650 0.731008430 -0.202479910 C23 C 0.451751630 0.662911520 -0.260232880 H1 H 0.684205350 0.703535080 0.043612860 H2 H 0.808999240 0.826025490 0.023765610 H3 H 0.605564940 0.669588640 0.230758010 H4 H 0.662209370 0.602056490 -0.115024640 H5 H 0.909264840 0.981680860 -0.011861810 H6 H 0.480842910 0.652216870 0.424003570 H7 H 0.600184420 0.510059610 -0.304186810 H8 H 0.392915320 0.859370030 -0.062070880 H9 H 0.501616090 0.990470450 -0.087757380 H10 H 0.298180000 0.834034600 0.119234310 H11 H 0.354824880 0.766501760 -0.226547430 H12 H 0.659565810 1.115265330 -0.102455900 H13 H 0.231142450 0.785799800 0.333409200 H14 H 0.350483860 0.643643170 -0.394779600 O1 O 0.861475630 1.132169640 -0.072176810 O2 O 0.298766510 0.699432480 0.500297990 O3 O 0.455522040 0.512725680 -0.456136960 N1 N 0.835768270 0.995241710 -0.029675300 N2 N 0.435034610 0.687075510 0.378033220 N3 N 0.546645340 0.554089700 -0.303082200 N4 N 0.701287180 1.067186500 -0.078466910 N5 N 0.300553690 0.759020730 0.329241970 N6 N 0.412164330 0.626034930 -0.351873800 #END data_T2_00545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.7185 _cell_length_b 17.7188 _cell_length_c 18.9825 _cell_angle_alpha 90.0 _cell_angle_beta 107.4342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815623180 0.756726920 0.725263350 C2 C 0.673123990 0.738707680 0.651734520 C3 C 0.708112340 0.712640740 0.588178600 C4 C 0.559130310 0.699516740 0.526661370 C5 C 0.364485870 0.669657790 0.412224560 C6 C 0.782771170 0.838709280 0.743066500 C7 C 0.909973380 0.896754380 0.756316120 C8 C 0.853227260 0.967756950 0.771629270 C9 C 0.828815280 1.093148520 0.798993700 C10 C 0.767152860 0.708501140 0.783497740 C11 C 0.881196060 0.657039750 0.830721910 C12 C 0.811283610 0.618505130 0.880012470 C13 C 0.762567620 0.541732970 0.970082020 C14 C 0.488322660 0.779752880 0.728923560 C15 C 0.495039560 0.751236110 0.653726200 C16 C 0.345864730 0.738125210 0.592229740 C17 C 0.380631830 0.712074250 0.528657650 C18 C 0.604685560 0.851237890 0.745058100 C19 C 0.547721820 0.922239060 0.760367160 C20 C 0.674728410 0.980314710 0.773625470 C21 C 0.589067100 0.721029640 0.785489360 C22 C 0.518946600 0.682524470 0.834772930 C23 C 0.632785550 0.631062590 0.882008800 H1 H 0.953946980 0.746995470 0.723713800 H2 H 0.845651460 0.702959600 0.586646620 H3 H 1.047508630 0.887074850 0.754778520 H4 H 1.018727050 0.647362380 0.829177830 H5 H 0.647637720 0.659775630 0.435936490 H6 H 1.072737830 1.047480390 0.790032090 H7 H 1.012071040 0.542652460 0.946645770 H8 H 0.349994720 0.789484170 0.730467990 H9 H 0.208331110 0.747795440 0.593773660 H10 H 0.410184430 0.931910920 0.761905570 H11 H 0.381405030 0.692198810 0.836305140 H12 H 0.129919020 0.696197640 0.441726340 H13 H 0.555020320 1.083902560 0.795823700 H14 H 0.494353300 0.579075690 0.952436740 O1 O 0.306283000 0.649701190 0.348477660 O2 O 0.864629740 1.158923370 0.813567550 O3 O 0.784940030 0.495859950 1.019261230 N1 N 0.545201630 0.674004800 0.455904060 N2 N 0.942826610 1.036660930 0.787109590 N3 N 0.886099270 0.564472130 0.933618690 N4 N 0.266372700 0.693620620 0.459022450 N5 N 0.663997260 1.056276950 0.790227550 N6 N 0.607269650 0.584087950 0.936736730 #END data_T2_00546 loop_ _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 47.4118 _cell_length_b 7.2405 _cell_length_c 18.5837 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.877627240 0.678148120 0.435377960 C2 C 0.877936180 0.596924860 0.511360400 C3 C 0.878186520 0.697201440 0.575250470 C4 C 0.878440180 0.597175210 0.639163210 C5 C 0.878912990 0.500017640 0.757116390 C6 C 0.903262750 0.596907130 0.396697880 C7 C 0.924817140 0.697169220 0.364157890 C8 C 0.946377100 0.597125180 0.331613250 C9 C 0.986167710 0.499939350 0.271545750 C10 C 0.851679760 0.596900220 0.398080130 C11 C 0.829855570 0.697155390 0.366729190 C12 C 0.808025640 0.597106230 0.335380070 C13 C 0.767735560 0.499910240 0.277522920 C14 C 0.877628420 0.321763070 0.435388490 C15 C 0.877936800 0.403015380 0.511365990 C16 C 0.878187780 0.302763750 0.575262040 C17 C 0.878440780 0.402814930 0.639168850 C18 C 0.903263420 0.402996420 0.396703520 C19 C 0.924818390 0.302727380 0.364169610 C20 C 0.946377790 0.402764490 0.331618920 C21 C 0.851680380 0.402989370 0.398085800 C22 C 0.829856900 0.302715770 0.366740870 C23 C 0.808026230 0.402746370 0.335385670 H1 H 0.877627040 0.828765940 0.435375980 H2 H 0.878183390 0.846959380 0.575241980 H3 H 0.924815250 0.846927160 0.364154130 H4 H 0.829855240 0.846913480 0.366730800 H5 H 0.878802950 0.781874530 0.729921680 H6 H 0.976993300 0.781803010 0.285374190 H7 H 0.777018210 0.781775970 0.290864820 H8 H 0.877629160 0.171145230 0.435395260 H9 H 0.878185580 0.153005810 0.575262700 H10 H 0.924817420 0.152969450 0.364174890 H11 H 0.829857540 0.152957690 0.366751170 H12 H 0.878804750 0.218150260 0.729938200 H13 H 0.976994950 0.218078460 0.285389050 H14 H 0.777020320 0.218051280 0.290879940 O1 O 0.879173850 0.500029950 0.822252470 O2 O 1.008138490 0.499935750 0.238361340 O3 O 0.745483460 0.499900720 0.245581950 N1 N 0.878724690 0.651811830 0.710889730 N2 N 0.970572710 0.651744690 0.295075270 N3 N 0.783524340 0.651719640 0.300191290 N4 N 0.878725620 0.348205470 0.710898510 N5 N 0.970573760 0.348138190 0.295084400 N6 N 0.783525300 0.348112860 0.300200420 #END data_T2_00547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.1628 _cell_length_b 20.0834 _cell_length_c 22.6555 _cell_angle_alpha 90.0 _cell_angle_beta 110.8284 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395694390 0.821240760 0.453246470 C2 C 0.404097470 0.746955070 0.441291800 C3 C 0.379872790 0.694891890 0.473132510 C4 C 0.392801370 0.630450570 0.455185580 C5 C 0.400459850 0.516916480 0.443809470 C6 C 0.494282680 0.850627280 0.467934060 C7 C 0.545917240 0.885751280 0.522187800 C8 C 0.634715440 0.908521780 0.526653690 C9 C 0.782382040 0.955945300 0.556636220 C10 C 0.333888350 0.851100510 0.389922880 C11 C 0.250637310 0.886598100 0.378575800 C12 C 0.204513710 0.909736800 0.317424800 C13 C 0.103167480 0.957836260 0.226304600 C14 C 0.461786880 0.799244590 0.364652480 C15 C 0.440058420 0.734987060 0.393087680 C16 C 0.453022150 0.670547160 0.375078940 C17 C 0.428845860 0.618454690 0.406869370 C18 C 0.530243980 0.838659140 0.419729710 C19 C 0.619067340 0.861406150 0.424133200 C20 C 0.670760290 0.896525870 0.478337510 C21 C 0.369849530 0.839132330 0.341718410 C22 C 0.323787200 0.862253160 0.280521840 C23 C 0.240558080 0.897741000 0.269108670 H1 H 0.367762580 0.830534690 0.490689340 H2 H 0.352092050 0.704138770 0.510356550 H3 H 0.518139890 0.894993810 0.559414190 H4 H 0.222864160 0.895835700 0.415805110 H5 H 0.350575960 0.559099100 0.510931330 H6 H 0.700222250 0.961036940 0.614221440 H7 H 0.078398120 0.962751230 0.311803920 H8 H 0.489719890 0.789946270 0.327210920 H9 H 0.480787120 0.661307560 0.337846040 H10 H 0.646835680 0.852162330 0.386902640 H11 H 0.351560090 0.853004680 0.243294220 H12 H 0.455119870 0.524306000 0.370794660 H13 H 0.804765930 0.926245350 0.474084290 H14 H 0.182943200 0.927959370 0.171667470 O1 O 0.394736450 0.457531470 0.450867970 O2 O 0.853968690 0.985457030 0.586529020 O3 O 0.037239800 0.987700450 0.189323200 N1 N 0.376360780 0.568426970 0.476533310 N2 N 0.703420810 0.944385670 0.573153540 N3 N 0.121794340 0.946007100 0.290282850 N4 N 0.432665120 0.549688480 0.401059500 N5 N 0.759725530 0.925646840 0.497679910 N6 N 0.178098850 0.927268270 0.214809010 #END data_T2_00548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.8517 _cell_length_b 14.1543 _cell_length_c 28.228 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773979830 0.985727200 0.151194650 C2 C 0.652086720 0.981213690 0.133522130 C3 C 0.580855500 1.058102330 0.126444370 C4 C 0.472455590 1.039132800 0.110102840 C5 C 0.288604240 1.045974740 0.083995940 C6 C 0.779084590 0.922984340 0.195265590 C7 C 0.814651240 0.950901720 0.240120840 C8 C 0.813083880 0.882946390 0.275720890 C9 C 0.826408800 0.799384100 0.345469360 C10 C 0.845586050 0.936342470 0.113517980 C11 C 0.937039360 0.975504870 0.089622710 C12 C 0.991364990 0.918801130 0.056453220 C13 C 1.107840760 0.856006330 -0.000720640 C14 C 0.707896230 0.815160990 0.134710390 C15 C 0.616130790 0.888408380 0.124553020 C16 C 0.507716050 0.869324070 0.108200000 C17 C 0.436416040 0.946111750 0.101112850 C18 C 0.743128310 0.830178450 0.186296480 C19 C 0.741510840 0.762121530 0.221876240 C20 C 0.777044100 0.789925140 0.266731020 C21 C 0.809629760 0.843536530 0.104548790 C22 C 0.863899350 0.786725700 0.071378320 C23 C 0.955325600 0.825780280 0.047463240 H1 H 0.801904700 1.057814090 0.158161310 H2 H 0.608633910 1.129775430 0.133367900 H3 H 0.842421390 1.022576650 0.247045430 H4 H 0.964799980 1.047181920 0.096548730 H5 H 0.379092010 1.168577030 0.102014220 H6 H 0.871464490 0.942820280 0.341392440 H7 H 1.129090070 0.994666240 0.024451230 H8 H 0.679963950 0.743076140 0.127743680 H9 H 0.479955640 0.797648730 0.101269540 H10 H 0.713742330 0.690447980 0.214946840 H11 H 0.836121630 0.715053960 0.064450540 H12 H 0.274562290 0.898778030 0.075939630 H13 H 0.766937250 0.673020430 0.315317930 H14 H 1.024561820 0.724866330 -0.001622610 O1 O 0.197026640 1.075437650 0.072061020 O2 O 0.843738150 0.778918090 0.386466900 O3 O 1.182101030 0.847018910 -0.029817620 N1 N 0.381741970 1.097720790 0.099482530 N2 N 0.842284770 0.886554530 0.323395220 N3 N 1.083284610 0.935040300 0.026945370 N4 N 0.325445360 0.952414440 0.085439430 N5 N 0.785987450 0.741248250 0.309352240 N6 N 1.026987380 0.789733880 0.012902250 #END data_T2_00549 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 14.9871 _cell_length_b 12.6141 _cell_length_c 21.4641 _cell_angle_alpha 90.0 _cell_angle_beta 139.3636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360308970 0.240277580 0.256279390 C2 C 0.287130870 0.133588150 0.211153110 C3 C 0.286853640 0.069158970 0.158368660 C4 C 0.213810800 -0.025351600 0.123224490 C5 C 0.110744420 -0.186643580 0.050639490 C6 C 0.250165610 0.320714420 0.216243650 C7 C 0.218782570 0.413664700 0.167726960 C8 C 0.114638980 0.476571170 0.136862870 C9 C -0.045805490 0.605798580 0.072190680 C10 C 0.455136370 0.229946200 0.362940620 C11 C 0.596107570 0.246531680 0.437770360 C12 C 0.664360500 0.233046010 0.530280640 C13 C 0.822089700 0.221278580 0.693306370 C14 C 0.230877720 0.186784990 0.287699320 C15 C 0.216707330 0.104482930 0.228248870 C16 C 0.143602670 0.009954810 0.193143550 C17 C 0.143223600 -0.054524560 0.140360020 C18 C 0.179741430 0.291609020 0.233339360 C19 C 0.075530010 0.354459720 0.202502130 C20 C 0.044051250 0.447398260 0.153998160 C21 C 0.384712310 0.200840650 0.380036460 C22 C 0.452855610 0.187327220 0.472545200 C23 C 0.593773530 0.203873120 0.547416200 H1 H 0.415007580 0.262882370 0.242998030 H2 H 0.341255210 0.091637820 0.145175840 H3 H 0.273176550 0.436139790 0.154527390 H4 H 0.650492480 0.269002750 0.424562740 H5 H 0.228732310 -0.110522910 0.044495200 H6 H 0.085420520 0.614965050 0.064234260 H7 H 0.879969940 0.262912970 0.632854520 H8 H 0.176174290 0.164175130 0.300975920 H9 H 0.089226700 -0.012523480 0.206356900 H10 H 0.021146580 0.331977780 0.215708830 H11 H 0.398462850 0.164841780 0.485743880 H12 H 0.024000260 -0.195136560 0.094194980 H13 H -0.119310110 0.530353190 0.113935620 H14 H 0.675237290 0.178301530 0.682554400 O1 O 0.073318290 -0.267659340 0.005824490 O2 O -0.114900740 0.685227090 0.031760860 O3 O 0.928686370 0.222817050 0.778602570 N1 N 0.192445120 -0.106372140 0.069065620 N2 N 0.058379630 0.572231510 0.087517070 N3 N 0.801579120 0.242961300 0.619394050 N4 N 0.082182310 -0.151942650 0.095832760 N5 N -0.051883940 0.526660730 0.114283610 N6 N 0.691315830 0.197390360 0.646160880 #END data_T2_00550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1281 _cell_length_b 7.0479 _cell_length_c 49.2573 _cell_angle_alpha 90.0 _cell_angle_beta 59.522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289395990 0.609650200 0.908746270 C2 C 0.352211600 0.742789460 0.921488880 C3 C 0.434921150 0.689079510 0.931926470 C4 C 0.482164720 0.832233320 0.942688770 C5 C 0.584826170 1.010487870 0.962417160 C6 C 0.145171260 0.642239550 0.929219700 C7 C 0.053745630 0.503964100 0.946163640 C8 C -0.073182610 0.562534630 0.963430240 C9 C -0.291952820 0.584682490 0.995157810 C10 C 0.327654210 0.683438640 0.875914230 C11 C 0.389714330 0.579829320 0.848035430 C12 C 0.416318610 0.673077600 0.820468550 C13 C 0.480912920 0.759230420 0.769451800 C14 C 0.226279790 0.959899040 0.909314270 C15 C 0.317869940 0.933360120 0.921797890 C16 C 0.365065790 1.076725750 0.932555070 C17 C 0.447743310 1.023247050 0.942998480 C18 C 0.110829260 0.832811440 0.929528760 C19 C -0.016110290 0.891614520 0.946792270 C20 C -0.107604390 0.753548710 0.963740060 C21 C 0.293312380 0.874010730 0.876223260 C22 C 0.319858530 0.967477480 0.848664110 C23 C 0.381897280 0.864090910 0.820778240 H1 H 0.316072140 0.461627240 0.908506910 H2 H 0.461448500 0.541899280 0.931684390 H3 H 0.080273500 0.356786230 0.945923620 H4 H 0.416242360 0.432653900 0.847797870 H5 H 0.607115630 0.714406520 0.957456220 H6 H -0.195578560 0.324577260 0.987427660 H7 H 0.512000650 0.484389680 0.780796320 H8 H 0.199606690 1.107924970 0.909554960 H9 H 0.338549080 1.223904630 0.932790340 H10 H -0.042626570 1.038795690 0.947029570 H11 H 0.293341720 1.114661060 0.848903910 H12 H 0.507279440 1.268424530 0.958354600 H13 H -0.295416000 0.878594490 0.988325610 H14 H 0.412161860 1.038406880 0.781694790 O1 O 0.651023750 1.056184090 0.973226240 O2 O -0.403263080 0.544165640 1.012588590 O3 O 0.526108220 0.754075330 0.741192450 N1 N 0.564744600 0.828873620 0.954502050 N2 N -0.186082550 0.464237710 0.982540590 N3 N 0.475737330 0.613705490 0.789263070 N4 N 0.510975610 1.127252410 0.954985830 N5 N -0.239851650 0.762616810 0.983024570 N6 N 0.421968500 0.912084900 0.789746940 #END data_T2_00551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3706 _cell_length_b 20.3399 _cell_length_c 26.8269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007414760 0.216740430 0.079525430 C2 C 0.101309170 0.170778620 0.100812300 C3 C 0.217517130 0.166395300 0.084862200 C4 C 0.289497750 0.121303270 0.109143320 C5 C 0.441656560 0.055842360 0.136385160 C6 C -0.094629940 0.172704380 0.063217860 C7 C -0.143209660 0.169933020 0.015645700 C8 C -0.236060160 0.126458960 0.008300860 C9 C -0.388105720 0.063993150 -0.022821030 C10 C -0.038273710 0.257227770 0.123502870 C11 C -0.039421710 0.325525720 0.126629310 C12 C -0.084818650 0.353137600 0.169996390 C13 C -0.149277950 0.421866770 0.232469140 C14 C -0.071314950 0.144329430 0.151109510 C15 C 0.058472060 0.131379800 0.139761280 C16 C 0.130381040 0.086252760 0.164089630 C17 C 0.246561130 0.081812880 0.148182870 C18 C -0.137467290 0.133305210 0.102167040 C19 C -0.230346440 0.089789590 0.094873970 C20 C -0.278996950 0.086968330 0.047340400 C21 C -0.081111010 0.217828650 0.162452140 C22 C -0.126558170 0.245382680 0.205857060 C23 C -0.127755230 0.313647320 0.209035870 H1 H 0.040691390 0.247341850 0.049271940 H2 H 0.250597230 0.196829280 0.054784370 H3 H -0.110123880 0.200363150 -0.014433260 H4 H -0.006329610 0.355951320 0.096548910 H5 H 0.463904160 0.123648990 0.077990260 H6 H -0.295752920 0.131116160 -0.067762000 H7 H -0.077078370 0.458743110 0.165958070 H8 H -0.104585070 0.113725310 0.181362730 H9 H 0.097295010 0.055830530 0.194173140 H10 H -0.263426950 0.059363570 0.124956360 H11 H -0.159632990 0.214952040 0.235937940 H12 H 0.339370560 0.009110540 0.191220870 H13 H -0.420288870 0.016578540 0.045468730 H14 H -0.201614420 0.344204600 0.279188320 O1 O 0.537539200 0.030596720 0.140649650 O2 O -0.460229110 0.040410230 -0.050784570 O3 O -0.173000090 0.470724800 0.256192960 N1 N 0.407153740 0.104605310 0.102870720 N2 N -0.303407810 0.111583000 -0.033465720 N3 N -0.098897750 0.418039130 0.185144860 N4 N 0.340083250 0.042918180 0.163853650 N5 N -0.370477930 0.049895490 0.027517120 N6 N -0.165967850 0.356351720 0.246127860 #END data_T2_00552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2105 _cell_length_b 19.6741 _cell_length_c 14.4271 _cell_angle_alpha 90.0 _cell_angle_beta 50.5825 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446989390 0.824980190 0.284925530 C2 C 0.293675370 0.848885670 0.355900940 C3 C 0.200449250 0.864863460 0.477526360 C4 C 0.064789530 0.885765270 0.525569150 C5 C -0.167077850 0.922179640 0.646375970 C6 C 0.457480800 0.756980100 0.228335670 C7 C 0.502006030 0.695655590 0.242684520 C8 C 0.504142090 0.639241890 0.183415540 C9 C 0.526597920 0.532974640 0.106165970 C10 C 0.538234880 0.875075280 0.180973370 C11 C 0.650622190 0.913070520 0.155527920 C12 C 0.720627480 0.956004310 0.056463010 C13 C 0.868336090 1.033094620 -0.094229250 C14 C 0.371551130 0.833743130 0.153960990 C15 C 0.252629610 0.853653590 0.284642790 C16 C 0.116956340 0.874562090 0.332578080 C17 C 0.023648310 0.890544320 0.454145390 C18 C 0.416434610 0.761747970 0.157077170 C19 C 0.418511980 0.705354370 0.097734920 C20 C 0.463000610 0.644020750 0.111991710 C21 C 0.497188690 0.879843280 0.109714820 C22 C 0.567128620 0.922769090 0.010579120 C23 C 0.679486460 0.960783380 -0.014960670 H1 H 0.478866750 0.821276830 0.340278160 H2 H 0.232160930 0.861185940 0.532551590 H3 H 0.533707270 0.691976640 0.297717210 H4 H 0.682311410 0.909389660 0.210569220 H5 H -0.058712210 0.907407180 0.713878570 H6 H 0.576363660 0.551090810 0.219305100 H7 H 0.889192570 1.008957220 0.035867170 H8 H 0.339664350 0.837446690 0.098615210 H9 H 0.085267190 0.878249430 0.277537430 H10 H 0.386812610 0.709040270 0.042701540 H11 H 0.535417630 0.926452800 -0.044446120 H12 H -0.178038930 0.921268320 0.506720700 H13 H 0.457040090 0.564951810 0.012144770 H14 H 0.769867760 1.022817270 -0.171292400 O1 O -0.283762790 0.940969470 0.732810620 O2 O 0.550383540 0.472973580 0.083209360 O3 O 0.961249170 1.074355710 -0.157712980 N1 N -0.052137900 0.905119450 0.640821830 N2 N 0.541883570 0.571823930 0.178218610 N3 N 0.834525850 1.000087250 0.006612490 N4 N -0.116403710 0.912584740 0.529252120 N5 N 0.477616870 0.579289040 0.066649440 N6 N 0.770259280 1.007552560 -0.104956890 #END data_T2_00553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.8768 _cell_length_b 15.8459 _cell_length_c 29.4966 _cell_angle_alpha 90.0 _cell_angle_beta 31.1703 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418648640 1.110090870 0.650873580 C2 C 0.450692370 1.192677170 0.659156640 C3 C 0.577828410 1.212155840 0.616169410 C4 C 0.585953410 1.291029680 0.632512840 C5 C 0.652902630 1.410665240 0.636786050 C6 C 0.279642970 1.075227090 0.743869870 C7 C 0.262919360 0.995926010 0.772136510 C8 C 0.127149310 0.975997360 0.859746040 C9 C -0.071460410 0.913288300 0.995534320 C10 C 0.380796860 1.134625750 0.621771180 C11 C 0.449166030 1.105296760 0.547353830 C12 C 0.398518620 1.135357510 0.532250660 C13 C 0.357015520 1.164912420 0.478471100 C14 C 0.206877910 1.215750900 0.756431800 C15 C 0.335467600 1.250166810 0.716590950 C16 C 0.343446050 1.329097560 0.732998440 C17 C 0.470460830 1.348653010 0.690080640 C18 C 0.164417410 1.132717080 0.801304650 C19 C 0.028534700 1.112869070 0.888966730 C20 C 0.011656320 1.033620740 0.917314180 C21 C 0.265571330 1.192115860 0.679205890 C22 C 0.214782500 1.222239070 0.664183550 C23 C 0.283026270 1.192980700 0.589818330 H1 H 0.508150680 1.065437730 0.606261990 H2 H 0.666818170 1.167755870 0.571807050 H3 H 0.351911760 0.951528280 0.727776050 H4 H 0.538161250 1.060901420 0.502995800 H5 H 0.791649730 1.306165810 0.558949900 H6 H 0.128490000 0.850812830 0.887382350 H7 H 0.520780090 1.081189690 0.414005970 H8 H 0.117379910 1.260407140 0.801043630 H9 H 0.254458250 1.373497510 0.777349930 H10 H -0.060450550 1.157271210 0.933320120 H11 H 0.125799400 1.266643280 0.708539710 H12 H 0.456674070 1.473297110 0.725920140 H13 H -0.206487320 1.017943080 1.054352700 H14 H 0.185802100 1.248319700 0.580977360 O1 O 0.721763650 1.460821330 0.623250320 O2 O -0.149257210 0.862741780 1.054621880 O3 O 0.366001680 1.165334500 0.432868920 N1 N 0.694246490 1.330070190 0.601422280 N2 N 0.073941500 0.904144030 0.908636560 N3 N 0.440852510 1.119613640 0.465864220 N4 N 0.513837780 1.420082460 0.691347790 N5 N -0.106467140 0.994156490 0.998562320 N6 N 0.260443850 1.209626260 0.555789850 #END data_T2_00554 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 9.8394 _cell_length_b 12.1536 _cell_length_c 23.103 _cell_angle_alpha 90.0 _cell_angle_beta 106.7463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879837890 0.140000610 0.566455680 C2 C 0.758353400 0.182080190 0.513611060 C3 C 0.697266830 0.126245390 0.459793530 C4 C 0.587330380 0.178783840 0.417115000 C5 C 0.405771580 0.228443520 0.333474620 C6 C 0.996876820 0.226979000 0.577342710 C7 C 1.136401570 0.208911000 0.577118710 C8 C 1.227119990 0.299222590 0.588052450 C9 C 1.415872650 0.418585510 0.603362320 C10 C 0.824854620 0.142791490 0.621989930 C11 C 0.819681510 0.053926030 0.659291920 C12 C 0.765656420 0.073420480 0.707756720 C13 C 0.687263990 0.062083110 0.792331280 C14 C 0.792947280 0.332814870 0.586301170 C15 C 0.711076260 0.286990610 0.524409140 C16 C 0.601098600 0.339647150 0.481758100 C17 C 0.539943230 0.283938120 0.427938170 C18 C 0.949599460 0.331890140 0.588140770 C19 C 1.040232100 0.422314990 0.599083400 C20 C 1.179733020 0.404377240 0.598875540 C21 C 0.777577030 0.247702640 0.632788020 C22 C 0.723512880 0.267328930 0.681256470 C23 C 0.718269370 0.178574510 0.718579920 H1 H 0.916557760 0.058512530 0.558066350 H2 H 0.733776280 0.045218010 0.451459560 H3 H 1.172908720 0.127885500 0.568780090 H4 H 0.856186530 -0.027097210 0.650947900 H5 H 0.510878360 0.076620390 0.338304740 H6 H 1.435631700 0.250693320 0.585393800 H7 H 0.768563840 -0.075685730 0.758381410 H8 H 0.756222710 0.414303660 0.594686440 H9 H 0.564582150 0.420666100 0.490102660 H10 H 1.003713480 0.503335790 0.607423400 H11 H 0.686992770 0.348352290 0.689591260 H12 H 0.373436210 0.381610870 0.369696190 H13 H 1.298191250 0.555683770 0.616786640 H14 H 0.631124480 0.229305530 0.789773650 O1 O 0.318592920 0.226832390 0.284297260 O2 O 1.533199030 0.455462990 0.608839640 O3 O 0.657034210 0.026783550 0.836041450 N1 N 0.504638110 0.147452850 0.359921240 N2 N 1.369634220 0.310281580 0.591036230 N3 N 0.745713380 0.005000680 0.752856390 N4 N 0.430615570 0.311712260 0.376827930 N5 N 1.295611570 0.474541250 0.607942530 N6 N 0.671690400 0.169260360 0.769762810 #END data_T2_00555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3781 _cell_length_b 30.2091 _cell_length_c 13.1283 _cell_angle_alpha 90.0 _cell_angle_beta 87.7906 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132170470 0.397443270 0.892976190 C2 C 0.135043830 0.351667430 0.843137570 C3 C 0.181585490 0.341132390 0.749629940 C4 C 0.175727150 0.297367550 0.717426570 C5 C 0.187776130 0.231102560 0.631211140 C6 C 0.021530910 0.408571140 0.912443250 C7 C -0.027404520 0.445893110 0.877213070 C8 C -0.128756550 0.449997100 0.903311040 C9 C -0.292933860 0.472077510 0.924702710 C10 C 0.176194280 0.391667520 0.997972220 C11 C 0.257331060 0.414762900 1.034641660 C12 C 0.286087720 0.404634250 1.132651500 C13 C 0.362040940 0.400445020 1.286760600 C14 C 0.038943120 0.338330980 1.002087750 C15 C 0.084318760 0.319504420 0.902505460 C16 C 0.078403960 0.275708470 0.870391900 C17 C 0.124884190 0.265129760 0.776932450 C18 C -0.029194630 0.376407920 0.971811400 C19 C -0.130587080 0.380468440 0.997976160 C20 C -0.179599870 0.417759260 0.962816880 C21 C 0.125468860 0.359504250 1.057340440 C22 C 0.154148880 0.349338640 1.155404030 C23 C 0.235244900 0.372396540 1.192157320 H1 H 0.171570820 0.422424740 0.846859860 H2 H 0.220767440 0.365973100 0.703788150 H3 H 0.011775290 0.470732190 0.831364580 H4 H 0.296508060 0.439600210 0.988785300 H5 H 0.252872930 0.289412120 0.571645570 H6 H -0.187215500 0.510027490 0.840346710 H7 H 0.412421330 0.444439850 1.171793540 H8 H -0.000457250 0.313347640 1.048198510 H9 H 0.039235350 0.250869420 0.916250300 H10 H -0.169757830 0.355627810 1.043827990 H11 H 0.114974890 0.324496360 1.201248260 H12 H 0.105407480 0.195909270 0.744236740 H13 H -0.334681130 0.416525270 1.012939840 H14 H 0.264954390 0.350937630 1.344385660 O1 O 0.208468740 0.203410180 0.567169770 O2 O -0.369555200 0.493176420 0.920101410 O3 O 0.418034120 0.407027320 1.355427540 N1 N 0.212810540 0.275931910 0.630184730 N2 N -0.198845490 0.482289230 0.881511670 N3 N 0.362023390 0.420949720 1.191552360 N4 N 0.133389800 0.225573890 0.723137750 N5 N -0.278266520 0.431931080 0.974464170 N6 N 0.282602540 0.370591500 1.284505110 #END data_T2_00556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.2172 _cell_length_b 9.8097 _cell_length_c 24.8917 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439242080 0.262350310 0.175339880 C2 C 0.385075410 0.264352670 0.213267300 C3 C 0.376723890 0.180115720 0.257636230 C4 C 0.324173960 0.197985780 0.287200840 C5 C 0.246475730 0.186364860 0.348225450 C6 C 0.413835330 0.240063800 0.118902170 C7 C 0.429666040 0.135384860 0.083905900 C8 C 0.401308290 0.132821090 0.034086700 C9 C 0.368264740 0.083501220 -0.051392920 C10 C 0.465056550 0.406904650 0.175831820 C11 C 0.523948740 0.442517110 0.188725800 C12 C 0.538661200 0.580277390 0.186813100 C13 C 0.585106320 0.789938850 0.189752230 C14 C 0.360621790 0.444052810 0.148987410 C15 C 0.342298110 0.363217310 0.198928840 C16 C 0.289709070 0.381219440 0.228469980 C17 C 0.281297220 0.297080300 0.272829080 C18 C 0.371057690 0.338928920 0.104563600 C19 C 0.342650250 0.336490640 0.054739440 C20 C 0.358431340 0.231915540 0.019714820 C21 C 0.422278910 0.505769980 0.161493300 C22 C 0.436933380 0.643621580 0.159559390 C23 C 0.495784580 0.679371760 0.172441360 H1 H 0.472467670 0.185555840 0.186478280 H2 H 0.409765790 0.103772410 0.268710400 H3 H 0.462704470 0.059035120 0.094981470 H4 H 0.556983090 0.366159600 0.199802840 H5 H 0.321623430 0.056757110 0.353345800 H6 H 0.433126230 -0.037406430 -0.012507750 H7 H 0.631636320 0.609329570 0.208271900 H8 H 0.327393410 0.520843120 0.137851220 H9 H 0.256676220 0.457584010 0.217397040 H10 H 0.309613990 0.412848870 0.043667860 H11 H 0.403893090 0.719972090 0.148488970 H12 H 0.197263210 0.344171490 0.311661850 H13 H 0.308766890 0.250009410 -0.054192540 H14 H 0.507276370 0.896743870 0.166586750 O1 O 0.215407230 0.152586110 0.385893600 O2 O 0.361864110 0.028918480 -0.094633120 O3 O 0.622590790 0.878361770 0.195352690 N1 N 0.302013880 0.132947290 0.332723000 N2 N 0.406305570 0.044856640 -0.009488360 N3 N 0.591993000 0.649796370 0.197008270 N4 N 0.235037000 0.287740940 0.310273150 N5 N 0.339328350 0.199649780 -0.031938150 N6 N 0.525015820 0.804589940 0.174558550 #END data_T2_00557 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 15.0724 _cell_length_b 16.0521 _cell_length_c 17.1618 _cell_angle_alpha 90.0 _cell_angle_beta 55.0928 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711968280 0.871918880 0.503178720 C2 C 0.773080150 0.796154440 0.503856890 C3 C 0.815946220 0.787970640 0.556911330 C4 C 0.868926480 0.713789380 0.547630740 C5 C 0.962315550 0.605697780 0.557704150 C6 C 0.772845150 0.899774980 0.399484290 C7 C 0.815529020 0.978740520 0.364750760 C8 C 0.868314640 0.991727850 0.267665850 C9 C 0.961328010 1.044509560 0.115702330 C10 C 0.602245050 0.839533710 0.530360630 C11 C 0.501482990 0.867821850 0.605696190 C12 C 0.410789630 0.830115150 0.618711860 C13 C 0.239000170 0.789332850 0.669951860 C14 C 0.729925980 0.754508030 0.392271790 C15 C 0.782850780 0.732271150 0.443512320 C16 C 0.835821170 0.658023410 0.434162490 C17 C 0.878719810 0.649757530 0.487145940 C18 C 0.782616020 0.835891290 0.339139230 C19 C 0.835404290 0.848791810 0.242000670 C20 C 0.878108290 0.927695960 0.207180690 C21 C 0.612015800 0.775649910 0.470015650 C22 C 0.521358310 0.737873990 0.482946620 C23 C 0.420582860 0.766083460 0.558227200 H1 H 0.704381620 0.921538560 0.550051090 H2 H 0.808388400 0.837307910 0.603521180 H3 H 0.807978820 1.028076140 0.411359130 H4 H 0.493941850 0.917155820 0.652302610 H5 H 0.927715670 0.716091530 0.636127660 H6 H 0.926801500 1.117827120 0.231475800 H7 H 0.265522490 0.884200150 0.738898790 H8 H 0.737517940 0.704885870 0.345399720 H9 H 0.843355520 0.608685070 0.387563340 H10 H 0.842946120 0.799451900 0.195400050 H11 H 0.528909250 0.688532630 0.436343620 H12 H 0.956120610 0.530372940 0.460696900 H13 H 0.955204750 0.932109360 0.056044740 H14 H 0.293927460 0.698482690 0.563466630 O1 O 1.011183730 0.563686150 0.579968000 O2 O 1.009971360 1.091341850 0.048486590 O3 O 0.141428520 0.784481450 0.714958920 N1 N 0.919979430 0.685518570 0.589152970 N2 N 0.919138120 1.061292940 0.210644980 N3 N 0.300590780 0.842780870 0.685260450 N4 N 0.935277330 0.585495680 0.494670860 N5 N 0.934436710 0.961269920 0.116162630 N6 N 0.315889050 0.742757660 0.590778260 #END data_T2_00558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.855 _cell_length_b 12.3823 _cell_length_c 27.6472 _cell_angle_alpha 90.0 _cell_angle_beta 127.3878 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.959428760 0.746940070 0.924062200 C2 C 0.892744010 0.858636340 0.894639180 C3 C 0.764891700 0.924884750 0.894171810 C4 C 0.722341060 1.024055280 0.864872120 C5 C 0.606528680 1.192708670 0.823372020 C6 C 0.913037490 0.669515510 0.873573140 C7 C 0.802227730 0.576707730 0.855380870 C8 C 0.776745300 0.516783530 0.808357810 C9 C 0.692456920 0.391820370 0.734157340 C10 C 1.176359660 0.752706560 0.968911810 C11 C 1.286955370 0.729892900 1.030888130 C12 C 1.482927460 0.739988810 1.064053470 C13 C 1.807352100 0.744260420 1.137848260 C14 C 1.111263720 0.805484840 0.872778390 C15 C 0.975357850 0.890490460 0.866735680 C16 C 0.932938940 0.989680510 0.837412300 C17 C 0.805147000 1.055983530 0.836903780 C18 C 0.995651560 0.701369820 0.845669370 C19 C 0.970276550 0.641504370 0.798620750 C20 C 0.859550930 0.548711740 0.780389230 C21 C 1.258973990 0.784561000 0.941008100 C22 C 1.455003020 0.794689000 0.974128220 C23 C 1.565733340 0.771916950 1.036085210 H1 H 0.895254570 0.722200250 0.945735010 H2 H 0.701107380 0.900282290 0.915727770 H3 H 0.738430820 0.552109480 0.876933460 H4 H 1.223143460 0.705299170 1.052436670 H5 H 0.522681210 1.111213040 0.870274490 H6 H 0.601365280 0.377992070 0.788602670 H7 H 1.622030120 0.700675820 1.158178330 H8 H 1.175428870 0.830230040 0.851103480 H9 H 0.996760890 1.014281200 0.815867990 H10 H 1.034086140 0.666109130 0.777073110 H11 H 1.518797730 0.819297770 0.952576410 H12 H 0.762851800 1.203818130 0.789154710 H13 H 0.841538960 0.470595250 0.707483500 H14 H 1.862201130 0.793278670 1.077058230 O1 O 0.519709630 1.277028850 0.808176940 O2 O 0.623075430 0.313984960 0.700911530 O3 O 1.963644070 0.737821930 1.186324530 N1 N 0.603477010 1.107939940 0.856004240 N2 N 0.677054270 0.422103710 0.779603530 N3 N 1.631767320 0.723903010 1.125293680 N4 N 0.732826660 1.157814400 0.812315460 N5 N 0.806402840 0.471978480 0.735914420 N6 N 1.761116490 0.773777940 1.081604690 #END data_T2_00559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8001 _cell_length_b 27.8038 _cell_length_c 18.4035 _cell_angle_alpha 90.0 _cell_angle_beta 36.5507 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611952720 0.369185570 0.143121160 C2 C 0.539776930 0.392673390 0.098547840 C3 C 0.708797830 0.412701760 -0.016246800 C4 C 0.604889160 0.432394090 -0.039209810 C5 C 0.532272970 0.468895940 -0.121680810 C6 C 0.462739100 0.396157250 0.259115140 C7 C 0.566969100 0.419122570 0.279362530 C8 C 0.398249430 0.441746930 0.391475890 C9 C 0.206028620 0.483652750 0.558291200 C10 C 0.501257160 0.318299410 0.183448460 C11 C 0.637890900 0.275798530 0.140035830 C12 C 0.501589010 0.232941470 0.188465070 C13 C 0.369199720 0.153995520 0.237740630 C14 C 0.126336140 0.368571380 0.306536360 C15 C 0.275552390 0.392339140 0.187462350 C16 C 0.171330040 0.412021930 0.164616930 C17 C 0.340050400 0.432059050 0.049911350 C18 C 0.198512860 0.395823080 0.348030220 C19 C 0.029495740 0.418442770 0.460228000 C20 C 0.133410030 0.441412030 0.480597340 C21 C 0.237030790 0.317965180 0.272363520 C22 C 0.100420480 0.275118800 0.320900430 C23 C 0.236750800 0.232606390 0.277586060 H1 H 0.817188290 0.369446320 0.074055260 H2 H 0.912860510 0.412954620 -0.084915520 H3 H 0.771033290 0.419378750 0.210690460 H4 H 0.841956890 0.276058690 0.071360120 H5 H 0.902559350 0.460929460 -0.221645360 H6 H 0.603879990 0.474434970 0.400875190 H7 H 0.753272360 0.172638720 0.107390620 H8 H -0.078897380 0.368312920 0.375597840 H9 H -0.032732720 0.411758590 0.233286470 H10 H -0.174565580 0.418182710 0.528894290 H11 H -0.103639650 0.274862750 0.389563690 H12 H 0.134418660 0.459957840 0.036842310 H13 H -0.164261830 0.473462610 0.659364600 H14 H -0.014869830 0.171667130 0.365880450 O1 O 0.565298110 0.489145860 -0.191831880 O2 O 0.172999760 0.506879340 0.625813160 O3 O 0.369222750 0.110491220 0.240329170 N1 N 0.715688820 0.454783630 -0.141510770 N2 N 0.436311040 0.467422490 0.440779670 N3 N 0.576036750 0.185128860 0.166287610 N4 N 0.301989380 0.454260250 -0.002296350 N5 N 0.022611500 0.466899400 0.579993930 N6 N 0.162336900 0.184605630 0.305501880 #END data_T2_00560 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 25.1056 _cell_length_b 25.1056 _cell_length_c 12.9691 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082273350 0.538830120 -0.024735440 C2 C 0.081525430 0.559001120 0.086552140 C3 C 0.041419040 0.549879410 0.158501950 C4 C 0.048221870 0.571739300 0.256187610 C5 C 0.040290080 0.598567690 0.425241350 C6 C 0.088514090 0.588168490 -0.092882220 C7 C 0.054280890 0.603583500 -0.171839950 C8 C 0.066962700 0.649981640 -0.225100140 C9 C 0.069884320 0.722089130 -0.334625850 C10 C 0.133868070 0.507003310 -0.036586130 C11 C 0.137768580 0.454165390 -0.068166180 C12 C 0.188592070 0.432293040 -0.074028370 C13 C 0.261907390 0.378400580 -0.096070710 C14 C 0.165747580 0.593943300 0.021019910 C15 C 0.126943890 0.588988210 0.111447500 C16 C 0.133806190 0.610877170 0.209142700 C17 C 0.093745940 0.601796080 0.281140910 C18 C 0.133932800 0.618155840 -0.067986680 C19 C 0.146668980 0.664581920 -0.121198460 C20 C 0.112486780 0.680038620 -0.200146840 C21 C 0.179286840 0.536990620 -0.011690480 C22 C 0.230156110 0.515163550 -0.017525130 C23 C 0.234116050 0.462349730 -0.049075150 H1 H 0.046994040 0.515538500 -0.044069890 H2 H 0.006345370 0.526715560 0.139272280 H3 H 0.019204920 0.580422060 -0.191064620 H4 H 0.102689840 0.431006840 -0.087385350 H5 H -0.018654220 0.552259020 0.352964560 H6 H 0.008442410 0.665340050 -0.342702520 H7 H 0.184235270 0.350694250 -0.124280110 H8 H 0.201025190 0.617236220 0.040360170 H9 H 0.168886570 0.634031890 0.228367570 H10 H 0.181747080 0.687739010 -0.101968730 H11 H 0.265231530 0.538323690 0.001709610 H12 H 0.113384080 0.639436080 0.425339510 H13 H 0.140481330 0.752516770 -0.270329590 H14 H 0.316273750 0.437871720 -0.051907280 O1 O 0.023340050 0.605083950 0.511708460 O2 O 0.058933300 0.753604790 -0.402012090 O3 O 0.289824020 0.340337580 -0.115115690 N1 N 0.016764600 0.570463800 0.344395370 N2 N 0.042106260 0.676242470 -0.306312070 N3 N 0.206540570 0.381934000 -0.102035080 N4 N 0.087876870 0.617414880 0.383374420 N5 N 0.113218350 0.723193800 -0.267332660 N6 N 0.277652820 0.428885240 -0.063055560 #END data_T2_00561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 42.9739 _cell_length_b 12.355 _cell_length_c 13.4325 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330280490 0.198778020 0.616740820 C2 C 0.317232250 0.086352880 0.639824760 C3 C 0.301441020 0.019583690 0.573405390 C4 C 0.291379590 -0.080217020 0.608957450 C5 C 0.270301650 -0.249985940 0.630056890 C6 C 0.315618030 0.275733270 0.692623180 C7 C 0.298464770 0.368238390 0.670611070 C8 C 0.287044670 0.427750720 0.750581010 C9 C 0.263463700 0.552001430 0.853650420 C10 C 0.364974200 0.194077090 0.641843770 C11 C 0.389321580 0.217878570 0.577122890 C12 C 0.419411710 0.208661590 0.614370510 C13 C 0.472441550 0.206059760 0.638590700 C14 C 0.340485670 0.140039060 0.798174300 C15 C 0.322784950 0.054393110 0.738542930 C16 C 0.312735880 -0.045427020 0.774211210 C17 C 0.296945200 -0.112251190 0.707905080 C18 C 0.321170710 0.243773300 0.791341990 C19 C 0.309759720 0.303226800 0.871418980 C20 C 0.292610190 0.395716620 0.849528930 C21 C 0.370526910 0.162116970 0.740562590 C22 C 0.400616420 0.152867530 0.777929760 C23 C 0.424977330 0.176627550 0.713317920 H1 H 0.325966760 0.223599880 0.540061860 H2 H 0.297156000 0.044267860 0.497162940 H3 H 0.294177610 0.392918290 0.594368690 H4 H 0.385031870 0.242553860 0.500880640 H5 H 0.267730320 -0.168091810 0.493102420 H6 H 0.261472980 0.566135480 0.697802750 H7 H 0.452788970 0.249400860 0.500910810 H8 H 0.344797930 0.115211760 0.874852610 H9 H 0.317027570 -0.070109210 0.850450370 H10 H 0.314049320 0.278540480 0.947658200 H11 H 0.404903470 0.128177110 0.854169400 H12 H 0.283872780 -0.261004070 0.780091020 H13 H 0.277615900 0.473225120 0.984791750 H14 H 0.468931420 0.156490820 0.787900260 O1 O 0.257125030 -0.334892910 0.614387630 O2 O 0.248909700 0.629472820 0.883248080 O3 O 0.500189750 0.213449570 0.624640130 N1 N 0.275307770 -0.164718020 0.563891620 N2 N 0.269450890 0.522059360 0.755365450 N3 N 0.448403810 0.225824790 0.571205610 N4 N 0.284001720 -0.214757920 0.718455760 N5 N 0.278144640 0.472019150 0.909929690 N6 N 0.457097660 0.175784410 0.725769910 #END data_T2_00562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.3514 _cell_length_b 10.0659 _cell_length_c 26.3863 _cell_angle_alpha 33.9932 _cell_angle_beta 128.5013 _cell_angle_gamma 129.193 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118585280 0.937113210 0.713217290 C2 C 0.056258360 0.885434370 0.764796890 C3 C 0.068621680 1.057677200 0.752652420 C4 C 0.003979060 0.973653090 0.806461090 C5 C -0.081681440 0.930456020 0.876991920 C6 C 0.213661400 0.761989680 0.788301110 C7 C 0.358419190 0.830409210 0.795934310 C8 C 0.426191100 0.642534670 0.869518430 C9 C 0.584894300 0.407686770 0.976533530 C10 C -0.007879040 0.852107140 0.666776210 C11 C -0.049436790 0.996327760 0.572222270 C12 C -0.168031070 0.884280720 0.543593860 C13 C -0.353288450 0.789382310 0.461966370 C14 C -0.018433720 0.481142560 0.830542520 C15 C -0.018293830 0.637340220 0.828633580 C16 C -0.083027470 0.553020740 0.882504820 C17 C -0.070746550 0.724982200 0.870446160 C18 C 0.139108880 0.513893890 0.852138310 C19 C 0.206768370 0.325747560 0.925788130 C20 C 0.351465710 0.393863130 0.933503850 C21 C -0.082431800 0.604011260 0.730613380 C22 C -0.201086470 0.491668810 0.702075470 C23 C -0.242756550 0.635610360 0.607578760 H1 H 0.176493300 1.129819800 0.663633980 H2 H 0.126189420 1.249284120 0.703343220 H3 H 0.415990240 1.022017270 0.746629560 H4 H 0.008138610 1.187937070 0.522922790 H5 H 0.037817070 1.272378320 0.775317180 H6 H 0.648064670 0.793780360 0.866441880 H7 H -0.210851680 1.143235760 0.395360560 H8 H -0.076341490 0.288438350 0.880128640 H9 H -0.140614690 0.361417600 0.931798950 H10 H 0.149184440 0.134145490 0.975086620 H11 H -0.258665660 0.300067240 0.751379440 H12 H -0.178917570 0.551131100 0.960900210 H13 H 0.431330010 0.072531880 1.052024140 H14 H -0.427584560 0.421986510 0.580944010 O1 O -0.108353400 0.975263220 0.898273900 O2 O 0.693161490 0.346654200 1.017953500 O3 O -0.434976130 0.805649360 0.399219740 N1 N -0.004402340 1.092885940 0.811908440 N2 N 0.566419940 0.645214360 0.897153210 N3 N -0.236966120 0.972067060 0.456517050 N4 N -0.121129760 0.704442060 0.911858220 N5 N 0.449692830 0.256770340 0.997103450 N6 N -0.353693720 0.583622820 0.556467140 #END data_T2_00563 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 21.9761 _cell_length_b 11.5754 _cell_length_c 22.0353 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.934917110 0.785621790 0.816228650 C2 C 0.888849280 0.687822950 0.824525600 C3 C 0.853803590 0.637931880 0.778910190 C4 C 0.814371970 0.549563410 0.795777800 C5 C 0.743498960 0.403279900 0.799629890 C6 C 0.915158340 0.882130620 0.859363900 C7 C 0.902231020 0.995663150 0.843048660 C8 C 0.884929910 1.070753650 0.889224460 C9 C 0.854908480 1.226135800 0.947164240 C10 C 0.995431710 0.740101470 0.840823420 C11 C 1.049994640 0.734165660 0.808910960 C12 C 1.100197910 0.689750240 0.839483530 C13 C 1.194760750 0.624567070 0.868625180 C14 C 0.927138180 0.717181250 0.927405490 C15 C 0.884616860 0.650584500 0.885017060 C16 C 0.845194170 0.562183710 0.901957810 C17 C 0.810129720 0.512238300 0.856409870 C18 C 0.910925800 0.844891990 0.919855740 C19 C 0.893621420 0.919914000 0.966097550 C20 C 0.880687490 1.033428680 0.949856690 C21 C 0.991199220 0.702862650 0.901315290 C22 C 1.041385030 0.658417180 0.931959210 C23 C 1.095955710 0.652425210 0.900115480 H1 H 0.938202830 0.814544640 0.769241900 H2 H 0.857078880 0.666688800 0.732192110 H3 H 0.905501640 1.024418280 0.796329960 H4 H 1.053259760 0.762919160 0.762191570 H5 H 0.765498200 0.486823790 0.717800620 H6 H 0.867500080 1.240152980 0.852869500 H7 H 1.178624900 0.689395230 0.780962780 H8 H 0.923848850 0.688254630 0.974391360 H9 H 0.841931750 0.533420810 0.948675770 H10 H 0.890354420 0.891149410 1.012814900 H11 H 1.038112580 0.629651470 0.978676020 H12 H 0.753193760 0.378565660 0.893658410 H13 H 0.855196840 1.131896230 1.028727710 H14 H 1.166320770 0.581139380 0.956821120 O1 O 0.705532020 0.332803170 0.785015640 O2 O 0.839511980 1.322254190 0.962420780 O3 O 1.248150160 0.598857880 0.867973520 N1 N 0.773758910 0.482437010 0.762643580 N2 N 0.869161490 1.187086510 0.888983920 N3 N 1.160186010 0.671952210 0.821729720 N4 N 0.767132220 0.424132190 0.857355750 N5 N 0.862534380 1.128781610 0.983696080 N6 N 1.153559050 0.613647020 0.916441950 #END data_T2_00564 loop_ _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 19.045 _cell_length_b 13.4375 _cell_length_c 9.5084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002800030 0.553864350 0.265853130 C2 C -0.043337440 0.616070260 0.363899730 C3 C -0.040274660 0.616482920 0.510143390 C4 C -0.086942440 0.678588300 0.580614220 C5 C -0.151372590 0.766262390 0.743767980 C6 C -0.047493400 0.492919530 0.174660780 C7 C -0.047933460 0.389751410 0.161757380 C8 C -0.098099510 0.348257520 0.073034090 C9 C -0.168976750 0.244741170 -0.057618300 C10 C 0.038742550 0.627672860 0.166764260 C11 C 0.110813150 0.637838810 0.147265060 C12 C 0.133175080 0.709711140 0.051955320 C13 C 0.196154500 0.815426390 -0.090846690 C14 C -0.085664110 0.663627420 0.130984290 C15 C -0.091470800 0.675792450 0.290517220 C16 C -0.138184410 0.737965860 0.360873920 C17 C -0.135187680 0.738449390 0.507061170 C18 C -0.095627160 0.552642010 0.101277880 C19 C -0.145844280 0.511235720 0.012486600 C20 C -0.146345020 0.408118500 -0.000519070 C21 C -0.009391180 0.687395510 0.093381350 C22 C 0.012902790 0.759322250 -0.002004970 C23 C 0.084929980 0.769572120 -0.021597660 H1 H 0.040186050 0.507476050 0.322856540 H2 H -0.003095020 0.570363750 0.566809750 H3 H -0.010757490 0.343631380 0.218432010 H4 H 0.147984780 0.591717430 0.203949120 H5 H -0.072116170 0.666142860 0.804352690 H6 H -0.088227950 0.188689870 0.070670530 H7 H 0.246044190 0.711162760 0.040281040 H8 H -0.123052640 0.710016720 0.073989110 H9 H -0.175352490 0.784094960 0.304193260 H10 H -0.183015970 0.557363930 -0.044185990 H11 H -0.024273340 0.805448810 -0.058668780 H12 H -0.212047240 0.839764430 0.591019030 H13 H -0.228158290 0.362311070 -0.142666080 H14 H 0.106112960 0.884782960 -0.173055070 O1 O -0.173631660 0.798150530 0.854175990 O2 O -0.194787840 0.171048840 -0.109480020 O3 O 0.244255240 0.857289330 -0.149379280 N1 N -0.097891020 0.696886960 0.722866820 N2 N -0.112968420 0.250283140 0.036606430 N3 N 0.199702470 0.738972600 0.008148150 N4 N -0.173253930 0.790394790 0.607970990 N5 N -0.188331700 0.343790870 -0.078288830 N6 N 0.124339280 0.832480650 -0.106747250 #END data_T2_00565 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 63.7372 _cell_length_b 14.7726 _cell_length_c 12.5792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436992700 0.425491200 0.795289310 C2 C 0.426136850 0.437749860 0.687796280 C3 C 0.427292490 0.514164370 0.623345510 C4 C 0.416231680 0.512032530 0.528036160 C5 C 0.401147390 0.542401660 0.365609060 C6 C 0.419632320 0.403258770 0.875093430 C7 C 0.415314930 0.450672550 0.968165710 C8 C 0.398781610 0.419525760 1.030417110 C9 C 0.373600510 0.396340970 1.158774760 C10 C 0.450350920 0.339874080 0.785448900 C11 C 0.471864200 0.333999620 0.803101200 C12 C 0.481167930 0.249554890 0.789905440 C13 C 0.503671530 0.128005060 0.779012360 C14 C 0.415261880 0.285715980 0.740414160 C15 C 0.414313110 0.361697920 0.657938800 C16 C 0.403241420 0.359464720 0.562611180 C17 C 0.404380460 0.435803780 0.498109190 C18 C 0.407808470 0.327206430 0.845235770 C19 C 0.391263600 0.295971350 0.907430550 C20 C 0.386930310 0.343296970 1.000490200 C21 C 0.438527100 0.263821650 0.755591100 C22 C 0.447812970 0.179299330 0.742366570 C23 C 0.469316750 0.173326260 0.759978570 H1 H 0.446176370 0.484565720 0.818478390 H2 H 0.436425960 0.572894250 0.646405430 H3 H 0.424447300 0.509406690 0.991221800 H4 H 0.480995260 0.392738820 0.826153190 H5 H 0.420445220 0.637163750 0.442997920 H6 H 0.395227440 0.503439210 1.169148360 H7 H 0.514306320 0.257787620 0.821451760 H8 H 0.406077530 0.226644920 0.717219990 H9 H 0.394111720 0.300723720 0.539552010 H10 H 0.382132820 0.237234540 0.884367680 H11 H 0.438680830 0.120567370 0.719300120 H12 H 0.386071790 0.416069370 0.356197370 H13 H 0.360854220 0.282343590 1.082349620 H14 H 0.479932780 0.036692660 0.734653430 O1 O 0.396089690 0.580220360 0.284174650 O2 O 0.362969470 0.404575330 1.237931290 O3 O 0.519371620 0.081932390 0.781241860 N1 N 0.413994330 0.575098760 0.446766550 N2 N 0.390404010 0.450022480 1.125989770 N3 N 0.501786920 0.220238980 0.800793620 N4 N 0.395481790 0.456023300 0.400018250 N5 N 0.371891360 0.330947320 1.079241190 N6 N 0.483274300 0.101163600 0.754044870 #END data_T2_00566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.207 _cell_length_b 15.967 _cell_length_c 20.8801 _cell_angle_alpha 90.0 _cell_angle_beta 50.2794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094779600 1.010144800 0.284012900 C2 C 0.139547830 1.031919890 0.321621900 C3 C 0.105363940 1.086592570 0.387651340 C4 C 0.156517670 1.098051510 0.412830190 C5 C 0.213679370 1.138083670 0.477128010 C6 C 0.164271370 1.031073440 0.191263790 C7 C 0.150886780 1.085044880 0.147654670 C8 C 0.222841250 1.095793130 0.063170330 C9 C 0.318383000 1.134503540 -0.074914880 C10 C 0.084337480 0.914834330 0.289446130 C11 C 0.003736600 0.871068150 0.328422120 C12 C 0.008457240 0.784056710 0.326549290 C13 C -0.020087420 0.642343100 0.340935070 C14 C 0.246603790 0.933231640 0.211317700 C15 C 0.222155480 0.990071250 0.282068290 C16 C 0.273398950 1.001466970 0.307194170 C17 C 0.239317350 1.056105560 0.373184690 C18 C 0.246879630 0.989224650 0.151709890 C19 C 0.318923570 0.999918460 0.067196770 C20 C 0.305641250 1.053847290 0.023524590 C21 C 0.166945730 0.872985410 0.249892300 C22 C 0.171772530 0.785942310 0.247964520 C23 C 0.091256710 0.742110790 0.286903870 H1 H 0.030615390 1.042652250 0.314737090 H2 H 0.041560700 1.118904520 0.418200900 H3 H 0.087086080 1.117362070 0.178205310 H4 H -0.060061090 0.903391570 0.358973770 H5 H 0.089969580 1.184852150 0.515233500 H6 H 0.185822630 1.181567680 0.009835350 H7 H -0.124045240 0.731003070 0.390560110 H8 H 0.310769440 0.900727840 0.180595950 H9 H 0.337192910 0.969138980 0.276649000 H10 H 0.382720030 0.967595590 0.036652630 H11 H 0.235572220 0.753625640 0.217420910 H12 H 0.330122600 1.063191930 0.400245350 H13 H 0.425975310 1.059906230 -0.105153780 H14 H 0.116108260 0.609342750 0.275570300 O1 O 0.222383540 1.171772510 0.523582270 O2 O 0.348276440 1.167450520 -0.140226630 O3 O -0.058715060 0.575666200 0.359838620 N1 N 0.142828700 1.146932460 0.475132640 N2 N 0.232492870 1.143869600 0.002392710 N3 N -0.057347230 0.722420300 0.358492680 N4 N 0.272168410 1.081409460 0.413203190 N5 N 0.361832890 1.078347050 -0.059536730 N6 N 0.071992770 0.656897470 0.296563320 #END data_T2_00567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.8957 _cell_length_b 11.3868 _cell_length_c 12.7409 _cell_angle_alpha 90.0 _cell_angle_beta 70.582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089702080 0.203350250 0.048426350 C2 C 0.081142180 0.071426300 0.046884880 C3 C 0.041767370 0.015921790 0.097387510 C4 C 0.040616370 -0.105466320 0.086322250 C5 C 0.021804060 -0.300746890 0.092802180 C6 C 0.126204080 0.217113130 0.096864020 C7 C 0.124727400 0.284127590 0.189414140 C8 C 0.161484600 0.285294000 0.220394740 C9 C 0.212632740 0.316202700 0.304459340 C10 C 0.108272500 0.241385010 -0.073410930 C11 C 0.091708030 0.328773610 -0.124045510 C12 C 0.113371190 0.350311580 -0.236284660 C13 C 0.136660580 0.418812530 -0.416546420 C14 C 0.157718940 0.086171750 -0.061141680 C15 C 0.118150260 0.007669560 -0.012731300 C16 C 0.117046680 -0.113768190 -0.023879650 C17 C 0.077710470 -0.169371330 0.026567440 C18 C 0.163212410 0.153355900 0.037247620 C19 C 0.200007440 0.154436050 0.068145730 C20 C 0.198578810 0.221388800 0.160640100 C21 C 0.145280810 0.177627720 -0.133027520 C22 C 0.166987680 0.199082850 -0.245313070 C23 C 0.150465210 0.286406780 -0.296039420 H1 H 0.060955650 0.252869460 0.094734380 H2 H 0.013186150 0.065168760 0.143419620 H3 H 0.096145090 0.333367400 0.235451740 H4 H 0.063124500 0.378005270 -0.078001190 H5 H -0.023379040 -0.170425770 0.171078010 H6 H 0.151326540 0.394402780 0.364843490 H7 H 0.081768050 0.488316580 -0.295233490 H8 H 0.186464020 0.036645650 -0.107446520 H9 H 0.145628580 -0.163001660 -0.069931690 H10 H 0.228588300 0.105195570 0.022099120 H11 H 0.195567520 0.149834550 -0.291352860 H12 H 0.084208980 -0.355776640 -0.002235200 H13 H 0.258915090 0.209054180 0.191529220 H14 H 0.189356700 0.302967330 -0.468546190 O1 O 0.001173000 -0.390942050 0.112879600 O2 O 0.230638980 0.350934000 0.367369290 O3 O 0.139275220 0.474271720 -0.499598550 N1 N 0.007471540 -0.186828400 0.125216580 N2 N 0.170886600 0.341490670 0.306471780 N3 N 0.105830700 0.429361000 -0.310942440 N4 N 0.065415520 -0.286653090 0.031874700 N5 N 0.228830510 0.241665360 0.213130380 N6 N 0.163774660 0.329535680 -0.404284230 #END data_T2_00568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.892 _cell_length_b 15.3125 _cell_length_c 16.4559 _cell_angle_alpha 90.0 _cell_angle_beta 90.786 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243416240 0.519740180 0.177612770 C2 C 0.263675740 0.479906660 0.095226460 C3 C 0.337317540 0.482445420 0.058393770 C4 C 0.343717830 0.442141250 -0.016996730 C5 C 0.384886800 0.386475180 -0.139316430 C6 C 0.174154640 0.582106480 0.161827500 C7 C 0.172507000 0.670606680 0.180999550 C8 C 0.103598010 0.716277600 0.161634010 C9 C 0.005781910 0.819274280 0.142720750 C10 C 0.210594760 0.445067870 0.228899870 C11 C 0.239607720 0.418317470 0.304452770 C12 C 0.201371790 0.348706150 0.341477800 C13 C 0.160168320 0.238935850 0.426635730 C14 C 0.123762590 0.443509250 0.109041810 C15 C 0.198571990 0.438429330 0.057917080 C16 C 0.204887970 0.398074960 -0.017498670 C17 C 0.278462760 0.400567430 -0.054392860 C18 C 0.109050470 0.540628990 0.124517760 C19 C 0.040076120 0.586235290 0.105106200 C20 C 0.038342750 0.674703920 0.124237680 C21 C 0.145490600 0.403590210 0.191590160 C22 C 0.107177500 0.333946720 0.228559810 C23 C 0.136116840 0.307132410 0.304081810 H1 H 0.293986420 0.551957390 0.206590160 H2 H 0.387596930 0.514472990 0.087215260 H3 H 0.222788500 0.702636100 0.209815270 H4 H 0.289891580 0.450349340 0.333261800 H5 H 0.462510690 0.454804390 -0.061200190 H6 H 0.115436390 0.851030740 0.197013260 H7 H 0.256788980 0.319723930 0.456921800 H8 H 0.073195040 0.411291990 0.080059530 H9 H 0.154607340 0.366035680 -0.046306280 H10 H -0.010202460 0.554197850 0.076292920 H11 H 0.056900920 0.301912000 0.199739970 H12 H 0.273244370 0.334223420 -0.169664460 H13 H -0.073830960 0.730449820 0.088550590 H14 H 0.067521430 0.199144110 0.348458260 O1 O 0.425639630 0.367213540 -0.196539620 O2 O -0.030222930 0.887627890 0.142615560 O3 O 0.155440840 0.189786290 0.483981720 N1 N 0.406936120 0.432607340 -0.069497930 N2 N 0.082291790 0.803234760 0.172020560 N3 N 0.214494840 0.306278600 0.415145410 N4 N 0.305002450 0.367665690 -0.127913630 N5 N -0.019641780 0.738293290 0.113604340 N6 N 0.112561210 0.241336830 0.356729250 #END data_T2_00569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.8899 _cell_length_b 13.7217 _cell_length_c 34.1693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745150370 0.179506680 0.346629500 C2 C 0.759702820 0.236134800 0.308347650 C3 C 0.819266070 0.203186800 0.274826960 C4 C 0.822575790 0.265961320 0.242872920 C5 C 0.853269690 0.340035660 0.183214370 C6 C 0.800124090 0.243928340 0.378691180 C7 C 0.893698830 0.217540670 0.404330800 C8 C 0.931014520 0.286873900 0.431552170 C9 C 1.024452480 0.373044130 0.481104840 C10 C 0.607141800 0.174909450 0.354764510 C11 C 0.538441050 0.090487200 0.360269360 C12 C 0.413442270 0.101771200 0.367347540 C13 C 0.207313300 0.080806690 0.379721800 C14 C 0.645030210 0.349805970 0.349430160 C15 C 0.705227200 0.328794760 0.309871560 C16 C 0.708455560 0.391669550 0.277926680 C17 C 0.767973480 0.358836690 0.244400350 C18 C 0.745648330 0.336588960 0.380215090 C19 C 0.782887200 0.406025440 0.407430470 C20 C 0.876412440 0.379749570 0.433079620 C21 C 0.552665830 0.267570090 0.356288380 C22 C 0.427630250 0.278970970 0.363369080 C23 C 0.358840030 0.194646330 0.368874970 H1 H 0.787466040 0.107534620 0.345444730 H2 H 0.861326140 0.131620220 0.273650980 H3 H 0.935765800 0.145976840 0.403152950 H4 H 0.580516400 0.018926590 0.359089450 H5 H 0.919085880 0.198977070 0.194925990 H6 H 1.075795120 0.229192720 0.467648000 H7 H 0.327711150 -0.038346860 0.374822100 H8 H 0.602718850 0.421779870 0.350612720 H9 H 0.666371770 0.463227190 0.279104270 H10 H 0.740810230 0.477585790 0.408606250 H11 H 0.385561720 0.350534720 0.364543000 H12 H 0.760717160 0.468353710 0.199356080 H13 H 0.917424960 0.498568890 0.472078880 H14 H 0.169342810 0.231030060 0.379253050 O1 O 0.885296150 0.355297520 0.149847180 O2 O 1.091112700 0.394979670 0.508052460 O3 O 0.108554710 0.043584650 0.386126700 N1 N 0.873179220 0.256662560 0.205698410 N2 N 1.019775100 0.284930900 0.460795080 N3 N 0.320039240 0.034680900 0.373979710 N4 N 0.787885990 0.401741300 0.208084370 N5 N 0.934482460 0.430009960 0.463180910 N6 N 0.234746180 0.179759960 0.376365520 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.7049 _cell_length_b 12.5097 _cell_length_c 9.982 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051712650 0.757238950 0.134164050 C2 C 0.105588600 0.734564000 0.240770370 C3 C 0.096492960 0.741774340 0.378740560 C4 C 0.152036320 0.717730250 0.459323400 C5 C 0.226332480 0.687021210 0.633111280 C6 C 0.081626460 0.843287670 0.042688060 C7 C 0.052381960 0.941950490 0.014072700 C8 C 0.087769220 1.009370550 -0.071977860 C9 C 0.124860650 1.147449780 -0.205725000 C10 C 0.046557140 0.655814930 0.049170630 C11 C -0.012168810 0.596819050 0.026052060 C12 C -0.006269060 0.506538590 -0.054489270 C13 C -0.023598350 0.353564020 -0.178062070 C14 C 0.166706360 0.701617200 0.032008050 C15 C 0.168156740 0.704300110 0.185186950 C16 C 0.223764940 0.680213540 0.265676810 C17 C 0.214749910 0.687395930 0.403610810 C18 C 0.144195040 0.813023730 -0.012895650 C19 C 0.179655340 0.880389020 -0.098991980 C20 C 0.150483010 0.979036490 -0.127690530 C21 C 0.109125740 0.625550800 -0.006413040 C22 C 0.115103860 0.535258160 -0.087012100 C23 C 0.056444370 0.476204290 -0.110201810 H1 H 0.003114340 0.780746850 0.177342110 H2 H 0.048167740 0.765138410 0.421661200 H3 H 0.004059300 0.965318370 0.057001330 H4 H -0.060488520 0.620191750 0.068989770 H5 H 0.125487660 0.734593530 0.667428700 H6 H 0.032586470 1.156112110 -0.100538700 H7 H -0.103321240 0.429305250 -0.075181700 H8 H 0.215306770 0.678110570 -0.011161860 H9 H 0.272083680 0.656831280 0.222743230 H10 H 0.227976570 0.857010540 -0.141917760 H11 H 0.163428100 0.511884810 -0.129929450 H12 H 0.307382790 0.646611770 0.505839690 H13 H 0.214481000 1.068130020 -0.262130610 H14 H 0.078573750 0.341324750 -0.236773240 O1 O 0.250045010 0.678438190 0.744465790 O2 O 0.128021570 1.232069200 -0.264221180 O3 O -0.050481780 0.277451700 -0.230900770 N1 N 0.160521850 0.716794390 0.597605120 N2 N 0.073628190 1.111083390 -0.120725640 N3 N -0.053501400 0.431261450 -0.097041330 N4 N 0.258485480 0.669409710 0.510577530 N5 N 0.171592100 1.063699090 -0.207752650 N6 N 0.044462520 0.383876780 -0.184068440 #END data_T2_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 10.7107 _cell_length_b 12.0609 _cell_length_c 24.0621 _cell_angle_alpha 90.0 _cell_angle_beta 122.3783 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218928430 0.778324930 0.304078410 C2 C 0.278540900 0.659638030 0.318010530 C3 C 0.426947560 0.629180250 0.353335830 C4 C 0.458605700 0.516305180 0.360629850 C5 C 0.568013840 0.343959290 0.386319980 C6 C 0.118077650 0.788028090 0.229239970 C7 C 0.131536700 0.865545220 0.189901030 C8 C 0.028206910 0.860674340 0.122516620 C9 C -0.111514650 0.887661730 0.010391250 C10 C 0.118083940 0.787055960 0.330884610 C11 C 0.131585150 0.863725200 0.377032360 C12 C 0.028307240 0.858000060 0.395159330 C13 C -0.111313500 0.883406130 0.440855540 C14 C 0.011163620 0.631719030 0.254203440 C15 C 0.165495660 0.579869760 0.290873490 C16 C 0.196998770 0.466920760 0.298135540 C17 C 0.345297690 0.436351430 0.333429790 C18 C 0.005031760 0.708259280 0.202102690 C19 C -0.098414310 0.703283860 0.134700230 C20 C -0.085101290 0.780720400 0.095316320 C21 C 0.005037990 0.707287040 0.303747410 C22 C -0.098364640 0.701464830 0.321831720 C23 C -0.085000580 0.778046520 0.367959330 H1 H 0.306738880 0.840281710 0.325157180 H2 H 0.514247410 0.690790660 0.374297760 H3 H 0.218843260 0.927150320 0.210862140 H4 H 0.218899390 0.925324320 0.397992300 H5 H 0.694057690 0.490418450 0.416710090 H6 H 0.071938760 0.988186610 0.072547430 H7 H 0.072148720 0.984269680 0.466644650 H8 H -0.076640060 0.569756860 0.233125230 H9 H 0.109687720 0.405319160 0.277181390 H10 H -0.185718820 0.641677090 0.113745250 H11 H -0.185662090 0.639852320 0.300875260 H12 H 0.365418370 0.258519720 0.337818700 H13 H -0.256703070 0.756289640 -0.006344280 H14 H -0.256492800 0.752372330 0.387752120 O1 O 0.659718710 0.270860690 0.408017430 O2 O -0.157404000 0.924654470 -0.044016350 O3 O -0.157115260 0.919499900 0.473609330 N1 N 0.591435500 0.458278960 0.392172540 N2 N 0.009526800 0.923874080 0.070246450 N3 N 0.009695650 0.920232520 0.438861900 N4 N 0.414439250 0.333384830 0.349683850 N5 N -0.167469010 0.798979480 0.027757620 N6 N -0.167300350 0.795337820 0.396373200 #END data_T2_00572 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 24.039 _cell_length_b 24.039 _cell_length_c 21.2513 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868431870 0.090175940 -0.039356850 C2 C 0.822162630 0.074042670 -0.085278330 C3 C 0.789280570 0.026491650 -0.081768320 C4 C 0.749217910 0.019320930 -0.128307730 C5 C 0.678417850 -0.011551550 -0.192359180 C6 C 0.920987320 0.097619750 -0.079057290 C7 C 0.971221910 0.069892150 -0.070321170 C8 C 1.014294430 0.082554870 -0.111629090 C9 C 1.096921600 0.088290660 -0.166018060 C10 C 0.853412920 0.148013660 -0.014614380 C11 C 0.846805650 0.162653580 0.048305670 C12 C 0.833017950 0.217691940 0.061194260 C13 C 0.810701280 0.301634960 0.106829240 C14 C 0.855666900 0.162039200 -0.128390480 C15 C 0.815217240 0.113143630 -0.133721560 C16 C 0.775152650 0.106028110 -0.180308350 C17 C 0.742256330 0.058512790 -0.176863560 C18 C 0.914041930 0.136720900 -0.127500900 C19 C 0.957093750 0.149429380 -0.168862300 C20 C 1.007332960 0.121746720 -0.160185140 C21 C 0.846467450 0.187114860 -0.063057970 C22 C 0.832677690 0.242190330 -0.050234960 C23 C 0.826056400 0.256883750 0.012638560 H1 H 0.873825610 0.059803280 -0.001730020 H2 H 0.794643530 -0.003701970 -0.044350490 H3 H 0.976583750 0.039695300 -0.032906500 H4 H 0.852166380 0.132452900 0.085716680 H5 H 0.704029710 -0.056754960 -0.112775540 H6 H 1.087172510 0.034655080 -0.088656000 H7 H 0.825126530 0.229964470 0.161130050 H8 H 0.850271070 0.192409300 -0.166019560 H9 H 0.769787320 0.136230300 -0.217716880 H10 H 0.951727350 0.179628410 -0.206273900 H11 H 0.827310470 0.272385650 -0.087650310 H12 H 0.683838310 0.056917340 -0.253607440 H13 H 1.066981860 0.148328280 -0.229487230 H14 H 0.804936320 0.343637130 0.020298120 O1 O 0.641241830 -0.039421740 -0.214323400 O2 O 1.144476370 0.080644340 -0.182639220 O3 O 0.800289860 0.337167330 0.145436570 N1 N 0.710232660 -0.022381790 -0.138845420 N2 N 1.068616630 0.063115980 -0.116290080 N3 N 0.823521090 0.245808540 0.117355970 N4 N 0.699358150 0.038839060 -0.214693490 N5 N 1.057742060 0.124336600 -0.192138480 N6 N 0.812646390 0.307029310 0.041507620 #END data_T2_00573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2136 _cell_length_b 7.5176 _cell_length_c 69.4551 _cell_angle_alpha 90.0 _cell_angle_beta 20.8777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106552450 0.177766110 0.852518140 C2 C 0.228632430 0.084130410 0.797983760 C3 C 0.333097520 0.163582990 0.747443030 C4 C 0.435456010 0.055079970 0.702452730 C5 C 0.625288770 -0.063122280 0.616990940 C6 C 0.004714710 0.076806060 0.883120610 C7 C -0.079139740 0.150093280 0.904179040 C8 C -0.165148560 0.035424970 0.930808350 C9 C -0.322957110 -0.094145200 0.977526910 C10 C 0.083720200 0.143687190 0.883220760 C11 C 0.066348470 0.273210900 0.904343520 C12 C 0.046849750 0.214794060 0.931032550 C13 C 0.011799000 0.189040440 0.977858400 C14 C 0.102762940 -0.156637550 0.862416030 C15 C 0.226570360 -0.097818910 0.803369300 C16 C 0.328903310 -0.206526190 0.758397800 C17 C 0.433389230 -0.127292320 0.707850770 C18 C 0.002652640 -0.105144480 0.888506150 C19 C -0.083333760 -0.220019820 0.915133810 C20 C -0.167215450 -0.146947840 0.936206390 C21 C 0.081658240 -0.038263440 0.888606290 C22 C 0.062154280 -0.096900210 0.915298290 C23 C 0.044782920 0.032422180 0.936430600 H1 H 0.108157590 0.319093090 0.848333190 H2 H 0.334687240 0.304108380 0.743286900 H3 H -0.077544180 0.290616010 0.900019340 H4 H 0.067950460 0.413730540 0.900179790 H5 H 0.584293410 0.207582090 0.629482980 H6 H -0.283835960 0.179184200 0.959559340 H7 H 0.022664000 0.438436740 0.959849010 H8 H 0.101164780 -0.297966310 0.866597390 H9 H 0.327308800 -0.347042900 0.762559900 H10 H -0.084922580 -0.360539160 0.919292430 H11 H 0.060571220 -0.237422920 0.919453110 H12 H 0.578299070 -0.321372240 0.645139390 H13 H -0.289832790 -0.349769830 0.975217000 H14 H 0.016666940 -0.090518070 0.975506460 O1 O 0.730691450 -0.078041530 0.568305660 O2 O -0.409548310 -0.115336420 1.001844690 O3 O -0.006964740 0.225174350 1.002218400 N1 N 0.552110540 0.089908170 0.647323280 N2 N -0.259914040 0.063340140 0.956065290 N3 N 0.026741300 0.305838820 0.956350930 N4 N 0.548882020 -0.194971980 0.655755480 N5 N -0.263142150 -0.221540390 0.964497220 N6 N 0.023513300 0.020958140 0.964782880 #END data_T2_00574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.7411 _cell_length_b 11.7849 _cell_length_c 12.8843 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392094370 0.276582480 0.618900120 C2 C 0.378782730 0.396629650 0.592921160 C3 C 0.395168980 0.497097390 0.626941760 C4 C 0.378790990 0.598164350 0.594558770 C5 C 0.362863690 0.784440990 0.563802190 C6 C 0.358633000 0.216122710 0.668110190 C7 C 0.358069940 0.164785920 0.765377970 C8 C 0.324740270 0.114005300 0.796247760 C9 C 0.277531690 0.020033680 0.882216850 C10 C 0.399008060 0.217687740 0.514853440 C11 C 0.432398170 0.167709120 0.483240070 C12 C 0.433030860 0.118296700 0.385195630 C13 C 0.448503330 0.026856390 0.233239530 C14 C 0.333802890 0.277601530 0.500738660 C15 C 0.347066290 0.397183900 0.528629320 C16 C 0.330653500 0.498225110 0.496163640 C17 C 0.347000840 0.598719940 0.530117420 C18 C 0.326916330 0.216677030 0.603818080 C19 C 0.293553790 0.165913890 0.634598470 C20 C 0.292949980 0.114560920 0.731806540 C21 C 0.367291380 0.218242120 0.450561140 C22 C 0.367882340 0.168836980 0.352461480 C23 C 0.401240780 0.118852220 0.320754370 H1 H 0.416729690 0.276155700 0.668839130 H2 H 0.419665910 0.496662740 0.676587020 H3 H 0.382565910 0.164358750 0.815026930 H4 H 0.456892970 0.167290420 0.532893640 H5 H 0.408973540 0.740764160 0.656917080 H6 H 0.330853150 0.040937320 0.948421760 H7 H 0.487378030 0.047212700 0.354281510 H8 H 0.309167150 0.278035880 0.450801230 H9 H 0.306160710 0.498647380 0.446502540 H10 H 0.269060060 0.166343450 0.584941020 H11 H 0.343387320 0.169274490 0.302808820 H12 H 0.316769020 0.742375840 0.470011000 H13 H 0.238648710 0.042546370 0.761515140 H14 H 0.395173210 0.048822200 0.167376210 O1 O 0.362845920 0.887155680 0.564610420 O2 O 0.260241360 -0.032032280 0.947476870 O3 O 0.465827310 -0.023775740 0.167110240 N1 N 0.387707770 0.711117990 0.613551770 N2 N 0.314633360 0.056524030 0.886227440 N3 N 0.461040210 0.062362740 0.330493490 N4 N 0.338048990 0.711985820 0.512889180 N5 N 0.264974470 0.057392430 0.785565170 N6 N 0.411381330 0.063231120 0.229830870 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.1353 _cell_length_b 9.3242 _cell_length_c 23.5446 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185626260 0.524090100 0.441077140 C2 C 0.147903600 0.624763160 0.453036890 C3 C 0.149508610 0.773926740 0.453465350 C4 C 0.111507930 0.846474860 0.465320450 C5 C 0.058665790 1.013829150 0.482223910 C6 C 0.189097920 0.425097000 0.492682520 C7 C 0.225348560 0.406343290 0.526461660 C8 C 0.222001410 0.310925400 0.571669670 C9 C 0.233114780 0.168285430 0.650119030 C10 C 0.171692550 0.429150950 0.391399050 C11 C 0.193298330 0.413852210 0.340006600 C12 C 0.175301100 0.321901530 0.300021180 C13 C 0.159374950 0.185667170 0.221237410 C14 C 0.115165560 0.387721890 0.461395810 C15 C 0.109565900 0.550564830 0.464092260 C16 C 0.071524550 0.622997800 0.475953460 C17 C 0.073081060 0.772104100 0.476401490 C18 C 0.150759970 0.350898290 0.503738040 C19 C 0.147363630 0.255413040 0.548950020 C20 C 0.183574490 0.236554510 0.582750900 C21 C 0.133354550 0.354952230 0.402454500 C22 C 0.115313880 0.262922690 0.362494940 C23 C 0.136874340 0.247530850 0.311102160 H1 H 0.215404220 0.581727210 0.432490710 H2 H 0.179117470 0.831223600 0.444921630 H3 H 0.254956470 0.463648330 0.517920800 H4 H 0.222905250 0.471166540 0.331469230 H5 H 0.122143610 1.074537330 0.463534600 H6 H 0.281853410 0.300429050 0.617239250 H7 H 0.214339060 0.316373990 0.224598870 H8 H 0.085386410 0.330093060 0.469983740 H9 H 0.041916160 0.565687550 0.484486020 H10 H 0.117754320 0.198110760 0.557485390 H11 H 0.085703660 0.205629040 0.371033970 H12 H 0.010690010 0.858831990 0.495674250 H13 H 0.170400180 0.084720710 0.649378470 H14 H 0.102885870 0.100666060 0.256739040 O1 O 0.040094860 1.126782630 0.488498770 O2 O 0.249864570 0.110029710 0.690375330 O3 O 0.161186120 0.130988240 0.174667050 N1 N 0.101856170 0.991760940 0.469111070 N2 N 0.251244560 0.267686380 0.612889260 N3 N 0.188100130 0.282566600 0.245628060 N4 N 0.041830360 0.875587790 0.486420510 N5 N 0.191218650 0.151513790 0.630198990 N6 N 0.128074140 0.166393880 0.262937620 #END data_T2_00576 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.7115 _cell_length_b 15.6848 _cell_length_c 21.1881 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615994150 0.706117360 0.415192430 C2 C 0.663531390 0.771304890 0.381709740 C3 C 0.730093050 0.755084600 0.354966180 C4 C 0.765069020 0.823271700 0.326521470 C5 C 0.843422190 0.912272560 0.274775890 C6 C 0.601785800 0.742053240 0.481125130 C7 C 0.616425350 0.701235570 0.537997920 C8 C 0.599459680 0.744817170 0.593185930 C9 C 0.581945150 0.788401130 0.695782560 C10 C 0.544208110 0.707679850 0.380668980 C11 C 0.510448750 0.637967240 0.353051770 C12 C 0.445076660 0.652648070 0.323724990 C13 C 0.338225890 0.642894470 0.270338870 C14 C 0.559766960 0.856282360 0.412169600 C15 C 0.632937990 0.853009750 0.380065040 C16 C 0.667862150 0.921283240 0.351620570 C17 C 0.734404500 0.905166500 0.324872880 C18 C 0.571192280 0.823758670 0.479480480 C19 C 0.554193910 0.867436030 0.534652210 C20 C 0.568795210 0.826712220 0.591537520 C21 C 0.513614540 0.789385330 0.379024230 C22 C 0.448217680 0.804166780 0.349706220 C23 C 0.414412150 0.734542680 0.322076410 H1 H 0.639759540 0.642654820 0.416469420 H2 H 0.753714300 0.691979760 0.356233110 H3 H 0.640051750 0.638133500 0.539265180 H4 H 0.534081150 0.574868310 0.354319650 H5 H 0.866298050 0.782432300 0.288903090 H6 H 0.626908340 0.669023960 0.674335420 H7 H 0.403797380 0.535819960 0.284832680 H8 H 0.536005980 0.919747200 0.410891540 H9 H 0.644228670 0.984381310 0.350346770 H10 H 0.530565480 0.930536790 0.533378750 H11 H 0.424595040 0.867270740 0.348433690 H12 H 0.777358580 1.019960810 0.284121590 H13 H 0.537967340 0.906551830 0.669554350 H14 H 0.314857090 0.773348300 0.280052380 O1 O 0.895158280 0.938809280 0.246655330 O2 O 0.580727700 0.789850780 0.752894820 O3 O 0.287692320 0.614898930 0.241302900 N1 N 0.830656020 0.829476560 0.296013330 N2 N 0.606743760 0.723401190 0.656541500 N3 N 0.398039580 0.598799660 0.292225520 N4 N 0.782755540 0.957402800 0.293438110 N5 N 0.558843680 0.851327720 0.653966370 N6 N 0.350139330 0.726726240 0.289650220 #END data_T2_00577 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9078 _cell_length_b 14.3361 _cell_length_c 14.738 _cell_angle_alpha 90.0 _cell_angle_beta 127.8199 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152638410 0.417975940 0.054310160 C2 C 0.134542920 0.519440320 0.054806490 C3 C 0.080662170 0.566953340 -0.037674360 C4 C 0.072703280 0.659402230 -0.019775270 C5 C 0.037970000 0.810419630 -0.034942310 C6 C 0.222176680 0.419938140 0.091255480 C7 C 0.242000780 0.383775440 0.029422160 C8 C 0.307763660 0.392521800 0.077983760 C9 C 0.409083320 0.389052760 0.119410290 C10 C 0.157071970 0.369191340 0.151191550 C11 C 0.122133690 0.290382600 0.139746490 C12 C 0.133116470 0.256478100 0.238704960 C13 C 0.133331870 0.174296770 0.373142440 C14 C 0.234352660 0.497889880 0.250724470 C15 C 0.179003780 0.562921400 0.161675820 C16 C 0.171101380 0.655399880 0.179711950 C17 C 0.117267450 0.702984430 0.087342500 C18 C 0.266637840 0.463419600 0.198125410 C19 C 0.332440850 0.472223070 0.246810680 C20 C 0.352328050 0.436104200 0.185101650 C21 C 0.201533100 0.412672810 0.258061590 C22 C 0.212573370 0.378829730 0.357133740 C23 C 0.177680560 0.300060130 0.345822550 H1 H 0.118102920 0.384205170 -0.028701510 H2 H 0.046323400 0.533365300 -0.120204940 H3 H 0.207661250 0.350193820 -0.053112610 H4 H 0.087793430 0.256808350 0.057206720 H5 H -0.013515930 0.717430770 -0.174443950 H6 H 0.326240290 0.331659750 -0.033128270 H7 H 0.073780330 0.135070450 0.199153600 H8 H 0.268886470 0.531666440 0.333732760 H9 H 0.205437300 0.688973990 0.262253310 H10 H 0.366776070 0.505803460 0.329347920 H11 H 0.246908190 0.412417280 0.439666260 H12 H 0.115738400 0.843837170 0.136241250 H13 H 0.455495310 0.458064230 0.277558220 H14 H 0.203035810 0.261475730 0.509839460 O1 O 0.006484180 0.881782620 -0.072894850 O2 O 0.452732840 0.375087970 0.112720570 O3 O 0.121137620 0.116889710 0.417803070 N1 N 0.025503420 0.725736470 -0.091670150 N2 N 0.343304950 0.364903730 0.040506970 N3 N 0.107173960 0.181000770 0.257784960 N4 N 0.095116250 0.793815300 0.075656460 N5 N 0.412917790 0.432983120 0.207833280 N6 N 0.176786760 0.249080120 0.425111540 #END data_T2_00578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4354 _cell_length_b 11.1278 _cell_length_c 27.1909 _cell_angle_alpha 90.0 _cell_angle_beta 126.1777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228825410 0.647004470 0.120958350 C2 C 0.311166000 0.680409030 0.128848350 C3 C 0.329383310 0.791243240 0.115274410 C4 C 0.408249270 0.803789150 0.125727890 C5 C 0.527322650 0.869853460 0.134518290 C6 C 0.193542870 0.536145820 0.079762150 C7 C 0.112834670 0.525650210 0.024897790 C8 C 0.092752530 0.416835220 -0.005942830 C9 C 0.029212780 0.258925870 -0.073355160 C10 C 0.255550420 0.604856310 0.183513800 C11 C 0.227008000 0.652167890 0.215898790 C12 C 0.259109450 0.601182050 0.272329980 C13 C 0.291883260 0.550005970 0.365987130 C14 C 0.336716120 0.472104140 0.163718740 C15 C 0.369869360 0.585245470 0.152114360 C16 C 0.448793920 0.597668060 0.162600550 C17 C 0.467089140 0.708404400 0.149048030 C18 C 0.252246590 0.440981630 0.103028220 C19 C 0.232246640 0.332073140 0.072224440 C20 C 0.151592440 0.321450180 0.017377170 C21 C 0.314254260 0.509692160 0.206779990 C22 C 0.346419190 0.458591790 0.263225050 C23 C 0.317949190 0.505797500 0.295650090 H1 H 0.183229470 0.720924040 0.102886050 H2 H 0.284046150 0.864738270 0.097311260 H3 H 0.067499660 0.599148220 0.006932060 H4 H 0.181675230 0.725669160 0.197929860 H5 H 0.421328750 0.981961220 0.101361270 H6 H -0.034695060 0.422651500 -0.088944070 H7 H 0.205794580 0.689153700 0.313274490 H8 H 0.382315090 0.398188500 0.181789860 H9 H 0.494131410 0.524172390 0.180574540 H10 H 0.277586210 0.258580350 0.090195890 H11 H 0.391760740 0.385101670 0.281193170 H12 H 0.591988540 0.705306550 0.168999080 H13 H 0.135963710 0.145995280 -0.021305880 H14 H 0.376453060 0.412497080 0.380911760 O1 O 0.576832360 0.932673670 0.132933720 O2 O -0.022128120 0.198052500 -0.117015810 O3 O 0.293747020 0.548095780 0.411273410 N1 N 0.446236230 0.899777330 0.117434250 N2 N 0.019682380 0.376612690 -0.060579100 N3 N 0.244611260 0.625868800 0.315639660 N4 N 0.538148830 0.750778680 0.153862200 N5 N 0.111595180 0.227614170 -0.024151390 N6 N 0.336524220 0.476870240 0.352067580 #END data_T2_00579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.6863 _cell_length_b 20.2718 _cell_length_c 26.2794 _cell_angle_alpha 90.0 _cell_angle_beta 102.2677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184939960 0.572093100 0.369168900 C2 C 0.210615890 0.502399380 0.389575700 C3 C 0.178323250 0.443870730 0.364401330 C4 C 0.210075100 0.385234070 0.389521880 C5 C 0.240699410 0.277056060 0.413931070 C6 C 0.145161630 0.607068420 0.411226580 C7 C 0.057810610 0.636565320 0.404264190 C8 C 0.034499180 0.665979220 0.447599550 C9 C -0.036489720 0.720306420 0.505620490 C10 C 0.276984470 0.606701350 0.367893310 C11 C 0.300490000 0.635865120 0.324490150 C12 C 0.388063550 0.664940170 0.331374720 C13 C 0.521724940 0.718638420 0.322122040 C14 C 0.298901860 0.571928360 0.458651310 C15 C 0.272622710 0.502309880 0.438263150 C16 C 0.304453390 0.443688470 0.463438100 C17 C 0.272226140 0.385144320 0.438322510 C18 C 0.207168750 0.606978860 0.459914380 C19 C 0.183942080 0.636382930 0.503302000 C20 C 0.096650110 0.665889450 0.496400350 C21 C 0.338991760 0.606611770 0.416581120 C22 C 0.426620600 0.635682790 0.423527460 C23 C 0.450214480 0.664850470 0.380175230 H1 H 0.136775930 0.572160460 0.331351480 H2 H 0.130441570 0.443943710 0.326797390 H3 H 0.009925790 0.636633950 0.366661280 H4 H 0.252601230 0.635928800 0.286888470 H5 H 0.150672360 0.302109960 0.343157930 H6 H -0.103090930 0.707912630 0.427098460 H7 H 0.407956020 0.706368620 0.259105270 H8 H 0.347064560 0.571856610 0.496469170 H9 H 0.352348630 0.443622740 0.501037610 H10 H 0.231834200 0.636312940 0.540902520 H11 H 0.474508660 0.635608160 0.461129350 H12 H 0.330935630 0.301849510 0.484699760 H13 H 0.077172780 0.707653710 0.568640240 H14 H 0.588218620 0.706109440 0.400647470 O1 O 0.240450470 0.217341380 0.413935940 O2 O -0.092846010 0.750343170 0.524184780 O3 O 0.578382750 0.748306930 0.303535870 N1 N 0.192340620 0.319501290 0.375810150 N2 N -0.045031350 0.699075130 0.454328770 N3 N 0.432980470 0.697648930 0.297194940 N4 N 0.289425550 0.319361130 0.452040640 N5 N 0.052053310 0.698934620 0.530559410 N6 N 0.530065450 0.697508470 0.373425570 #END data_T2_00580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.628 _cell_length_b 7.2363 _cell_length_c 40.5125 _cell_angle_alpha 90.0 _cell_angle_beta 41.7643 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428317720 0.202542600 0.146744090 C2 C 0.398725600 0.320030380 0.122204290 C3 C 0.318370630 0.261813380 0.110492480 C4 C 0.303869410 0.390183460 0.088185330 C5 C 0.248383130 0.545632110 0.051629920 C6 C 0.622706430 0.207352450 0.111754370 C7 C 0.730742090 0.054365120 0.091246920 C8 C 0.904665590 0.087948350 0.060147450 C9 C 1.196906080 0.068464520 0.007373060 C10 C 0.343625900 0.307269700 0.193399310 C11 C 0.216949670 0.238323380 0.241543920 C12 C 0.156094620 0.355971350 0.279112980 C13 C 0.015023600 0.491640780 0.353072570 C14 C 0.545483880 0.534516630 0.127907800 C15 C 0.462475820 0.500657730 0.111955520 C16 C 0.448047000 0.629233600 0.089645050 C17 C 0.367767730 0.571230800 0.077912740 C18 C 0.686457270 0.387980920 0.101505450 C19 C 0.860419690 0.421789280 0.070399240 C20 C 0.968564510 0.268995920 0.049874700 C21 C 0.407376510 0.487898390 0.183150450 C22 C 0.346626900 0.605745330 0.220696280 C23 C 0.219992760 0.537018300 0.268840450 H1 H 0.378799810 0.062242360 0.154703710 H2 H 0.269124720 0.122316090 0.118412980 H3 H 0.681499250 -0.085131930 0.099164220 H4 H 0.167710970 0.098826240 0.249457400 H5 H 0.175869280 0.268112350 0.073769490 H6 H 1.044240480 -0.168736380 0.033256440 H7 H -0.037789410 0.218693100 0.349740270 H8 H 0.595001040 0.674818520 0.119946070 H9 H 0.497270180 0.768736780 0.081735040 H10 H 0.909645980 0.561292680 0.062486080 H11 H 0.395858130 0.745248540 0.212779230 H12 H 0.361200700 0.793223640 0.043974680 H13 H 1.229572470 0.356374540 0.003462290 H14 H 0.147544880 0.743803410 0.319945300 O1 O 0.200098060 0.581486130 0.034279360 O2 O 1.340641830 0.007713960 -0.018926950 O3 O -0.080545150 0.516583370 0.396752830 N1 N 0.232725810 0.378789390 0.071969930 N2 N 1.044992800 -0.029831630 0.034068830 N3 N 0.032922040 0.332542530 0.330099730 N4 N 0.332540080 0.661599880 0.055923350 N5 N 1.144807510 0.252978970 0.018021960 N6 N 0.132736370 0.615353540 0.314053000 #END data_T2_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 10.3149 _cell_length_b 13.0441 _cell_length_c 23.2804 _cell_angle_alpha 90.0 _cell_angle_beta 89.9675 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594396730 0.685035330 0.359190250 C2 C 0.551439680 0.714665620 0.298542400 C3 C 0.604468670 0.678051560 0.247528710 C4 C 0.551544020 0.714525580 0.196518210 C5 C 0.500143240 0.749948910 0.102367120 C6 C 0.629332820 0.785327630 0.389514290 C7 C 0.747883450 0.808152220 0.415006960 C8 C 0.760485820 0.904072580 0.440524580 C9 C 0.830008710 1.049194380 0.487613050 C10 C 0.473480760 0.644021160 0.389536480 C11 C 0.460967180 0.548014590 0.415026550 C12 C 0.342471940 0.525072040 0.440536660 C13 C 0.170039840 0.450819850 0.487608150 C14 C 0.405866680 0.815063270 0.359219830 C15 C 0.448860220 0.785413900 0.298558610 C16 C 0.395808420 0.821963020 0.247561520 C17 C 0.448726030 0.785438300 0.196534420 C18 C 0.526752830 0.856076490 0.389530450 C19 C 0.539221000 0.952065170 0.415039640 C20 C 0.657667890 0.974985700 0.440540770 C21 C 0.370900570 0.714769940 0.389552630 C22 C 0.252306080 0.691926920 0.415059280 C23 C 0.239654150 0.595984560 0.440552910 H1 H 0.674075390 0.630082790 0.359175780 H2 H 0.683683720 0.623404860 0.247519570 H3 H 0.827102200 0.753508860 0.414994030 H4 H 0.540190580 0.493375340 0.415009300 H5 H 0.649247650 0.647117920 0.124046490 H6 H 0.951235620 0.921073480 0.476745200 H7 H 0.347032270 0.373260270 0.476725950 H8 H 0.326189580 0.870017210 0.359230470 H9 H 0.316577370 0.876595210 0.247577000 H10 H 0.459993610 1.006700690 0.415051420 H11 H 0.173083460 0.746566870 0.415067010 H12 H 0.351033630 0.852793920 0.124093390 H13 H 0.653021010 1.126749200 0.476793430 H14 H 0.048818960 0.578937300 0.476773950 O1 O 0.500147460 0.749930520 0.050369320 O2 O 0.896782950 1.109748070 0.513621710 O3 O 0.103199040 0.390228730 0.513589220 N1 N 0.580436880 0.694568940 0.139253520 N2 N 0.862918410 0.950829000 0.469155700 N3 N 0.297772140 0.438427480 0.469153400 N4 N 0.419826910 0.805340270 0.139278860 N5 N 0.702308720 1.061600710 0.469180770 N6 N 0.137162040 0.549199050 0.469178470 #END data_T2_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 10.9787 _cell_length_b 9.6791 _cell_length_c 21.9285 _cell_angle_alpha 90.0 _cell_angle_beta 113.9587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880526750 0.388656420 0.361824640 C2 C 0.883908060 0.231851400 0.371074620 C3 C 0.844024070 0.160423510 0.414939340 C4 C 0.854869430 0.017160360 0.415919290 C5 C 0.852762850 -0.215891210 0.436463370 C6 C 1.022851250 0.431727700 0.374494090 C7 C 1.099837390 0.528395300 0.421242500 C8 C 1.227570280 0.553273000 0.425099860 C9 C 1.441167480 0.630540610 0.450947190 C10 C 0.796518800 0.415023660 0.287706610 C11 C 0.683165130 0.497598810 0.261480290 C12 C 0.620506520 0.508370700 0.192346340 C13 C 0.482715140 0.559597700 0.083481620 C14 C 0.970772480 0.260893720 0.285504440 C15 C 0.933010800 0.162335810 0.329548630 C16 C 0.943905590 0.019019210 0.330470040 C17 C 0.904086250 -0.052516900 0.374296760 C18 C 1.071954490 0.362211610 0.332967940 C19 C 1.199719890 0.386989260 0.336772360 C20 C 1.276787590 0.483595590 0.383477390 C21 C 0.845621880 0.345507450 0.246180360 C22 C 0.783047360 0.356193670 0.177010710 C23 C 0.669723190 0.438693660 0.150723860 H1 H 0.842387120 0.442648280 0.394080930 H2 H 0.806091020 0.214117260 0.447004310 H3 H 1.061908630 0.582081430 0.453311200 H4 H 0.645241770 0.551276420 0.293553460 H5 H 0.787544880 -0.069158670 0.487292070 H6 H 1.326225220 0.705762080 0.500547180 H7 H 0.448755670 0.640782440 0.164137940 H8 H 1.008913290 0.206893960 0.253250720 H9 H 0.981817200 -0.034662870 0.298393390 H10 H 1.237635770 0.333299740 0.304699360 H11 H 0.820969160 0.302496110 0.144942160 H12 H 0.930293980 -0.271251470 0.366569830 H13 H 1.468974160 0.503671920 0.379824050 H14 H 0.591506570 0.438691910 0.043415650 O1 O 0.838009660 -0.325351020 0.459300980 O2 O 1.545524320 0.692467960 0.476704900 O3 O 0.393019520 0.607106210 0.034855180 N1 N 0.824779970 -0.083795790 0.452761430 N2 N 1.328661250 0.641039550 0.465166720 N3 N 0.507917520 0.580293480 0.150496840 N4 N 0.901660560 -0.192637230 0.387743640 N5 N 1.405542330 0.532197490 0.400149240 N6 N 0.584798280 0.471451310 0.085479150 #END data_T2_00583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6066 _cell_length_b 9.4902 _cell_length_c 33.9639 _cell_angle_alpha 90.0 _cell_angle_beta 131.5253 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605924390 0.988172990 0.131803590 C2 C 0.676103100 0.896383940 0.179520890 C3 C 0.841588140 0.896307460 0.227280540 C4 C 0.880582000 0.804625680 0.265986740 C5 C 1.007791990 0.675386220 0.341375650 C6 C 0.529403130 0.886706620 0.085884460 C7 C 0.571521770 0.878475220 0.054893900 C8 C 0.487106820 0.778648160 0.014829780 C9 C 0.386550900 0.634395430 -0.055155670 C10 C 0.458315980 1.070012100 0.118978670 C11 C 0.440695870 1.215911550 0.115836670 C12 C 0.296537470 1.270252150 0.103632620 C13 C 0.085724450 1.410529160 0.085068510 C14 C 0.380813060 0.825223900 0.115678080 C15 C 0.553619550 0.807723350 0.170746900 C16 C 0.592440610 0.715959850 0.209433220 C17 C 0.757813730 0.715759000 0.257192390 C18 C 0.406918930 0.798045290 0.077110420 C19 C 0.322371850 0.698125620 0.037046500 C20 C 0.364338450 0.689780970 0.006035380 C21 C 0.335831680 0.981350820 0.110204690 C22 C 0.191547350 1.035562790 0.097989280 C23 C 0.173769380 1.181385760 0.094838290 H1 H 0.701066770 1.057036860 0.138620150 H2 H 0.936172840 0.964793180 0.234055590 H3 H 0.666115780 0.946953170 0.061671380 H4 H 0.535300690 1.284380300 0.122616840 H5 H 1.142361400 0.823809010 0.335739400 H6 H 0.573601320 0.786292160 -0.027289300 H7 H 0.298223270 1.496831030 0.101098780 H8 H 0.285679060 0.756354740 0.108864440 H9 H 0.497835890 0.647498670 0.202656190 H10 H 0.227776230 0.629656790 0.030271840 H11 H 0.096961950 0.967084560 0.091217020 H12 H 0.786283540 0.566059020 0.310232270 H13 H 0.217520410 0.528543750 -0.052797490 H14 H -0.057856630 1.239080730 0.075590490 O1 O 1.111939690 0.628553680 0.385436190 O2 O 0.364896290 0.579289580 -0.091381880 O3 O 0.003218800 1.512532700 0.077254150 N1 N 1.029769020 0.778037810 0.316979550 N2 N 0.497776050 0.742930960 -0.022587640 N3 N 0.240167740 1.407553400 0.097487890 N4 N 0.837995050 0.639221000 0.303242060 N5 N 0.306002760 0.604113390 -0.036324970 N6 N 0.048394110 1.268736010 0.083750600 #END data_T2_00584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.0396 _cell_length_b 17.9003 _cell_length_c 24.2216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841652970 0.012426790 0.862653600 C2 C 0.847196440 0.054170960 0.917678640 C3 C 0.932951980 0.059555770 0.951655720 C4 C 0.922370780 0.100275350 1.000244120 C5 C 0.944899280 0.159989250 1.083549190 C6 C 0.753760850 -0.043657450 0.868283500 C7 C 0.760933480 -0.120555640 0.860724180 C8 C 0.671749320 -0.162133510 0.867761030 C9 C 0.549216250 -0.254297010 0.874374010 C10 C 0.806780500 0.069766330 0.819754940 C11 C 0.858555050 0.088261580 0.771402890 C12 C 0.813988990 0.142104020 0.737640160 C13 C 0.773805330 0.226050460 0.668955720 C14 C 0.670234780 0.075294890 0.888626820 C15 C 0.753927560 0.088377560 0.931810570 C16 C 0.743230770 0.129136580 0.980402100 C17 C 0.828885110 0.134561510 1.014408930 C18 C 0.660491370 -0.009450720 0.882415600 C19 C 0.571210380 -0.050974040 0.889470980 C20 C 0.578263380 -0.127847470 0.881925980 C21 C 0.713511000 0.103973190 0.833887030 C22 C 0.668832920 0.157842630 0.800149530 C23 C 0.720503510 0.176390130 0.751804890 H1 H 0.914100050 -0.014142640 0.851678490 H2 H 1.004984550 0.033141990 0.940736290 H3 H 0.832967590 -0.146970390 0.849808990 H4 H 0.930590850 0.061845410 0.760492590 H5 H 1.064506410 0.100455660 1.045438430 H6 H 0.702255560 -0.278823280 0.853932410 H7 H 0.907878080 0.160942760 0.665883430 H8 H 0.597790000 0.101864920 0.899605520 H9 H 0.671198980 0.155559140 0.991311410 H10 H 0.499180060 -0.024552460 0.900384410 H11 H 0.596803860 0.184262540 0.811067780 H12 H 0.793359780 0.199899490 1.086522300 H13 H 0.431107970 -0.179379700 0.895015080 H14 H 0.636730120 0.260385460 0.706966730 O1 O 0.983153200 0.183498460 1.125641800 O2 O 0.507358060 -0.314657940 0.874104760 O3 O 0.777436210 0.262951040 0.627119710 N1 N 0.990771980 0.116533620 1.042613320 N2 N 0.651930660 -0.238239900 0.863489140 N3 N 0.844249890 0.173091620 0.687583310 N4 N 0.844739860 0.170091370 1.064739850 N5 N 0.505898560 -0.184682260 0.885616020 N6 N 0.698217730 0.226649490 0.709710110 #END data_T2_00585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.4911 _cell_length_b 10.003 _cell_length_c 27.2218 _cell_angle_alpha 90.0 _cell_angle_beta 136.8749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442353140 0.827180260 0.795213130 C2 C 0.408463760 0.869927890 0.817522860 C3 C 0.354780400 0.960833770 0.781295840 C4 C 0.330998830 0.986425540 0.810392450 C5 C 0.274058850 1.062200210 0.835581380 C6 C 0.518945820 0.857220720 0.859457520 C7 C 0.558184140 0.937456650 0.858503440 C8 C 0.627345070 0.952360930 0.922878840 C9 C 0.741930270 1.008395000 1.013169660 C10 C 0.436034710 0.674877360 0.788131070 C11 C 0.405533050 0.601795770 0.727193980 C12 C 0.404931700 0.463348500 0.731569730 C13 C 0.390760950 0.236359330 0.711124790 C14 C 0.495566050 0.710927680 0.911434210 C15 C 0.437417010 0.806674560 0.880758840 C16 C 0.413675050 0.832168270 0.909926260 C17 C 0.360019340 0.923025130 0.873775420 C18 C 0.547899300 0.793967170 0.922693970 C19 C 0.617079330 0.808789920 0.987135200 C20 C 0.656365780 0.888960700 0.986262080 C21 C 0.464988120 0.611623620 0.851367500 C22 C 0.464428030 0.473129900 0.855825110 C23 C 0.433952160 0.399948140 0.794952550 H1 H 0.419862880 0.876314930 0.746095250 H2 H 0.332417890 1.009671730 0.732454740 H3 H 0.535820730 0.986303260 0.809663780 H4 H 0.383168760 0.650652690 0.678356060 H5 H 0.248441440 1.129370850 0.745161550 H6 H 0.676780180 1.080100660 0.907742180 H7 H 0.355272660 0.373316800 0.631218460 H8 H 0.518054220 0.661799240 0.960552550 H9 H 0.436033870 0.783304350 0.958760490 H10 H 0.639437280 0.759934510 1.035970840 H11 H 0.486785500 0.424284750 0.904662720 H12 H 0.332612780 0.945484030 0.928998170 H13 H 0.760952360 0.896211750 1.091578780 H14 H 0.439445410 0.189429710 0.815055720 O1 O 0.234601580 1.121551050 0.831990400 O2 O 0.797197780 1.056824530 1.045527250 O3 O 0.374911770 0.128515510 0.682329590 N1 N 0.279388300 1.069591830 0.788621320 N2 N 0.680048290 1.023520820 0.940699450 N3 N 0.379335540 0.362407110 0.682051810 N4 N 0.324720680 0.970555210 0.887630600 N5 N 0.725380650 0.924484930 1.039708920 N6 N 0.424667820 0.263370780 0.781061240 #END data_T2_00586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.907 _cell_length_b 9.2265 _cell_length_c 33.2497 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531687540 0.079704780 0.401409630 C2 C 0.441032360 0.122816670 0.391795440 C3 C 0.369015160 0.052323330 0.405300430 C4 C 0.291968360 0.108687410 0.393162160 C5 C 0.151960140 0.157308890 0.381948510 C6 C 0.575295870 0.057419220 0.360874590 C7 C 0.616193060 -0.068087060 0.348370150 C8 C 0.652092490 -0.066737970 0.310219010 C9 C 0.720536600 -0.119639720 0.251002480 C10 C 0.572641530 0.213251940 0.420366060 C11 C 0.611275450 0.218790820 0.457891050 C12 C 0.644903900 0.351217580 0.469782750 C13 C 0.709152070 0.540233680 0.502925580 C14 C 0.522773440 0.305430750 0.355789350 C15 C 0.436182360 0.245634480 0.366973410 C16 C 0.359149360 0.302151060 0.354809120 C17 C 0.287107050 0.231790790 0.368282450 C18 C 0.570445780 0.180237670 0.336052360 C19 C 0.606326990 0.181743290 0.297878320 C20 C 0.647231140 0.056365400 0.285339130 C21 C 0.567791400 0.336070620 0.395543870 C22 C 0.601409510 0.468619590 0.407399440 C23 C 0.640042640 0.474320740 0.444903110 H1 H 0.535452000 -0.015694120 0.420689690 H2 H 0.372765660 -0.042521510 0.424473680 H3 H 0.619938070 -0.162936110 0.367542040 H4 H 0.615014250 0.123936510 0.477061270 H5 H 0.190720470 -0.018235080 0.417746820 H6 H 0.711261020 -0.271776850 0.297867210 H7 H 0.700816880 0.332337130 0.528503560 H8 H 0.519003410 0.400827580 0.336508740 H9 H 0.355407860 0.397012760 0.335641900 H10 H 0.602580130 0.276600840 0.278709740 H11 H 0.597656820 0.563471820 0.388229060 H12 H 0.176620470 0.338814880 0.345585440 H13 H 0.697162950 0.085273900 0.225705930 H14 H 0.686718500 0.689386550 0.456341750 O1 O 0.075985280 0.150168750 0.382625710 O2 O 0.759689460 -0.182835020 0.225173780 O3 O 0.745961210 0.610630440 0.528100700 N1 N 0.209670720 0.066235420 0.400903080 N2 N 0.696566570 -0.170931180 0.288767000 N3 N 0.686820500 0.394133600 0.504494380 N4 N 0.202076980 0.258532820 0.362038980 N5 N 0.688972390 0.021365900 0.249902760 N6 N 0.679226350 0.586431130 0.465630200 #END data_T2_00587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.5231 _cell_length_b 7.0522 _cell_length_c 23.992 _cell_angle_alpha 90.0 _cell_angle_beta 53.0313 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781115720 0.693135130 0.956917450 C2 C 0.678835850 0.715516490 0.997974580 C3 C 0.615525770 0.569696140 1.029042080 C4 C 0.525222960 0.619494080 1.064243770 C5 C 0.370339590 0.625986320 1.127397440 C6 C 0.823165220 0.780376790 0.885099040 C7 C 0.881235980 0.689099150 0.821229670 C8 C 0.912347000 0.793461560 0.761475490 C9 C 0.981543030 0.900656870 0.649389660 C10 C 0.808529460 0.821547520 0.992711460 C11 C 0.854260080 0.764873460 1.019352480 C12 C 0.873020590 0.903842180 1.050135550 C13 C 0.919417640 1.074904850 1.105147950 C14 C 0.733124090 1.041211490 0.964267260 C15 C 0.652723710 0.904905300 1.001973590 C16 C 0.562409990 0.954938060 1.037176690 C17 C 0.499050080 0.809323190 1.068252120 C18 C 0.797052890 0.969766760 0.889098000 C19 C 0.828119460 1.074345010 0.829364440 C20 C 0.886174060 0.983290990 0.765483670 C21 C 0.782417040 1.010937640 0.996710530 C22 C 0.801143940 1.150117160 1.027487050 C23 C 0.846847810 1.093670910 1.054143920 H1 H 0.801395360 0.546026700 0.953811940 H2 H 0.635696740 0.423434810 1.025956890 H3 H 0.901401570 0.542833260 0.818144400 H4 H 0.874419620 0.618602180 1.016266850 H5 H 0.440978510 0.371076140 1.107490590 H6 H 1.000544040 0.622543620 0.669873280 H7 H 0.943645810 0.782054610 1.087130700 H8 H 0.712838830 1.188315900 0.967374190 H9 H 0.542247080 1.101209590 1.040268780 H10 H 0.807951310 1.220612090 0.832456430 H11 H 0.780970140 1.296379290 1.030578320 H12 H 0.365066290 0.921657990 1.119116440 H13 H 0.924633720 1.173127110 0.681498570 H14 H 0.867735260 1.332637650 1.098755200 O1 O 0.292034620 0.577156840 1.161166350 O2 O 1.026995340 0.907450040 0.586384950 O3 O 0.952252210 1.116950740 1.134431750 N1 N 0.446348200 0.512375330 1.100309060 N2 N 0.969747600 0.747586240 0.690968280 N3 N 0.916551070 0.896800600 1.081243130 N4 N 0.405464100 0.808903660 1.106570440 N5 N 0.928863070 1.044114340 0.697229600 N6 N 0.875666490 1.193329060 1.087504640 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8416 _cell_length_b 7.4469 _cell_length_c 26.0194 _cell_angle_alpha 90.0 _cell_angle_beta 121.9509 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.320682100 0.779589120 0.162347460 C2 C 0.332270900 0.885845100 0.120347820 C3 C 0.342670760 0.813137370 0.078434410 C4 C 0.352280820 0.932994490 0.044335440 C5 C 0.370374020 1.070131740 -0.022003740 C6 C 0.361574210 0.840583410 0.226764590 C7 C 0.396626410 0.729810150 0.274353520 C8 C 0.430888840 0.811594540 0.329776790 C9 C 0.494471230 0.878461280 0.428651440 C10 C 0.267223750 0.846628250 0.149441270 C11 C 0.222936170 0.740949340 0.131989440 C12 C 0.177839030 0.827829950 0.122351180 C13 C 0.094955440 0.904104460 0.101145530 C14 C 0.319263680 1.122195960 0.176262040 C15 C 0.331499080 1.072257780 0.127918800 C16 C 0.341100830 1.192325670 0.093834710 C17 C 0.351507190 1.119840560 0.051924000 C18 C 0.360802470 1.026997290 0.234335660 C19 C 0.395056470 1.109002490 0.289753890 C20 C 0.430115360 0.998441000 0.337365480 C21 C 0.266451930 1.033042280 0.157012280 C22 C 0.221366350 1.120139520 0.147389840 C23 C 0.177065360 1.014675610 0.129939710 H1 H 0.321282430 0.634795210 0.156465720 H2 H 0.343261380 0.669168000 0.072585840 H3 H 0.397220000 0.585842400 0.268503960 H4 H 0.223533390 0.596983280 0.126138930 H5 H 0.367236010 0.789091070 -0.016843900 H6 H 0.480843410 0.613613950 0.395733450 H7 H 0.115088620 0.637097600 0.095889990 H8 H 0.318665030 1.266991590 0.182141690 H9 H 0.340499290 1.336292710 0.099680060 H10 H 0.394457870 1.252971110 0.295598310 H11 H 0.220771480 1.264109960 0.153233650 H12 H 0.364992260 1.331021120 0.005165980 H13 H 0.478599150 1.155543660 0.417744130 H14 H 0.112845230 1.179027500 0.117901180 O1 O 0.380579130 1.094272340 -0.060733830 O2 O 0.529790410 0.863792450 0.481160910 O3 O 0.049395270 0.894639650 0.087329470 N1 N 0.363731460 0.907067200 -0.000450800 N2 N 0.470003500 0.742931720 0.385466030 N3 N 0.127888790 0.764889790 0.105016760 N4 N 0.362522960 1.198935760 0.011403120 N5 N 0.468795280 1.034800530 0.397319930 N6 N 0.126680390 1.056758880 0.116870540 #END data_T2_00589 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3198 _cell_length_b 23.0969 _cell_length_c 23.1897 _cell_angle_alpha 90.0 _cell_angle_beta 82.8385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629988550 0.895720770 0.608717330 C2 C 0.659124280 0.848256780 0.651269830 C3 C 0.569222810 0.809034590 0.678622180 C4 C 0.615254450 0.768970480 0.715987780 C5 C 0.640855140 0.695400030 0.780590550 C6 C 0.673270850 0.952671010 0.634040840 C7 C 0.595261730 1.001266160 0.646911120 C8 C 0.653195010 1.049039390 0.669784730 C9 C 0.700762790 1.137574290 0.707633260 C10 C 0.722977530 0.885215410 0.553001870 C11 C 0.686760820 0.877067310 0.497736070 C12 C 0.786494140 0.868078620 0.452458770 C13 C 0.911207530 0.851850890 0.364529540 C14 C 0.871859690 0.894235340 0.626510800 C15 C 0.790726670 0.847448610 0.660951180 C16 C 0.836919540 0.807390550 0.698315440 C17 C 0.747162810 0.768160400 0.725691630 C18 C 0.804874040 0.951862850 0.643722340 C19 C 0.862961230 0.999622020 0.666604660 C20 C 0.785103540 1.048229410 0.679488750 C21 C 0.854580840 0.884407190 0.562683330 C22 C 0.954458780 0.875423290 0.517429560 C23 C 0.918402230 0.867268540 0.462162560 H1 H 0.527766250 0.896347370 0.601199020 H2 H 0.467589140 0.809657930 0.671138910 H3 H 0.493625250 1.001888140 0.639432190 H4 H 0.585120940 0.877687940 0.490262250 H5 H 0.458862460 0.713438490 0.752745540 H6 H 0.513711680 1.118252010 0.685947230 H7 H 0.706368300 0.856660070 0.371844320 H8 H 0.974079850 0.893606430 0.634032370 H9 H 0.938561040 0.806765230 0.705786350 H10 H 0.964599970 0.998995380 0.674079830 H11 H 1.056094340 0.874795620 0.524909820 H12 H 0.841450520 0.711088880 0.780890820 H13 H 0.896300620 1.115903250 0.714091460 H14 H 1.088956810 0.854311720 0.399989420 O1 O 0.618570790 0.654995590 0.813586810 O2 O 0.690616120 1.186693590 0.725844990 O3 O 0.943655390 0.843102970 0.313294540 N1 N 0.553645790 0.724701290 0.749592150 N2 N 0.604946020 1.103355310 0.687117870 N3 N 0.785155460 0.858685410 0.393309230 N4 N 0.759697250 0.723435870 0.764750310 N5 N 0.810997330 1.102089820 0.702276400 N6 N 0.991207060 0.857419820 0.408467640 #END data_T2_00590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.6666 _cell_length_b 13.2776 _cell_length_c 15.8091 _cell_angle_alpha 90.0 _cell_angle_beta 44.9333 _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 0.431683410 0.801534760 0.490970540 C2 C 0.445626480 0.733073390 0.541653410 C3 C 0.492563610 0.690091840 0.476923910 C4 C 0.497672740 0.629785400 0.539751890 C5 C 0.525363420 0.526025640 0.600011560 C6 C 0.386922470 0.751507280 0.522609940 C7 C 0.384488020 0.724015100 0.441861070 C8 C 0.340212640 0.679213020 0.488670280 C9 C 0.276763090 0.604082390 0.519366840 C10 C 0.411602260 0.898982910 0.563855750 C11 C 0.429932860 0.995488550 0.517792820 C12 C 0.406430850 1.074711980 0.599295850 C13 C 0.381322210 1.228480440 0.694023960 C14 C 0.357251720 0.770747220 0.717928950 C15 C 0.405128090 0.716322030 0.665141750 C16 C 0.410184540 0.656017160 0.728115590 C17 C 0.457080190 0.612995110 0.663527320 C18 C 0.346423820 0.734755650 0.646099020 C19 C 0.302108140 0.689939950 0.693055390 C20 C 0.299619980 0.662422430 0.612445890 C21 C 0.371103600 0.882231370 0.687344950 C22 C 0.347553390 0.961413470 0.768985690 C23 C 0.365838390 1.057921800 0.723071030 H1 H 0.463141100 0.814543620 0.395051600 H2 H 0.523840410 0.703039990 0.381554980 H3 H 0.415766170 0.736955900 0.346491090 H4 H 0.461212520 1.008420680 0.422421470 H5 H 0.573170420 0.572356420 0.420887370 H6 H 0.345574390 0.643827290 0.347058180 H7 H 0.441305960 1.215450260 0.506957210 H8 H 0.325795740 0.757733010 0.813847400 H9 H 0.378907050 0.643090570 0.823488870 H10 H 0.270831950 0.677006140 0.788427630 H11 H 0.316278470 0.948470970 0.864356670 H12 H 0.455435530 0.523657450 0.779886670 H13 H 0.227838820 0.595130050 0.706057790 H14 H 0.323570270 1.166751480 0.865956530 O1 O 0.551863400 0.473362370 0.599112660 O2 O 0.252928870 0.567245910 0.502144650 O3 O 0.378670200 1.318030500 0.712161810 N1 N 0.538263960 0.576518550 0.503978200 N2 N 0.325376450 0.643358020 0.434917770 N3 N 0.414911790 1.178046030 0.584480690 N4 N 0.474855150 0.550290830 0.697325360 N5 N 0.261967710 0.617129640 0.628264900 N6 N 0.351503020 1.151817900 0.777828090 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.0696 _cell_length_b 9.1084 _cell_length_c 77.7954 _cell_angle_alpha 90.0 _cell_angle_beta 17.4685 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112410000 1.034176940 0.601521680 C2 C 0.137685540 1.039713630 0.574849190 C3 C 0.258969800 0.950223560 0.530861450 C4 C 0.261375970 0.972560170 0.512491850 C5 C 0.317754580 0.964979730 0.467393030 C6 C 0.158100310 1.188575160 0.595178360 C7 C 0.296577120 1.224291960 0.568280770 C8 C 0.316159490 1.371859750 0.567011810 C9 C 0.404216220 1.595385250 0.553479900 C10 C -0.103255010 1.010291540 0.665728500 C11 C -0.184539600 0.896067560 0.698147150 C12 C -0.384769180 0.893651050 0.756206710 C13 C -0.702395530 0.840362860 0.852170130 C14 C -0.099154080 1.233142130 0.647123220 C15 C 0.022573080 1.147970810 0.599661110 C16 C 0.024815970 1.170433010 0.581332100 C17 C 0.145995840 1.081068930 0.537361470 C18 C 0.042987380 1.296833150 0.619990350 C19 C 0.062420950 1.444503620 0.618751900 C20 C 0.200779600 1.480369070 0.591881350 C21 C -0.218368250 1.118549440 0.690540570 C22 C -0.418694210 1.116278220 0.748617920 C23 C -0.500149170 1.002159580 0.781076310 H1 H 0.201826390 0.950088570 0.582247700 H2 H 0.347854720 0.866608760 0.511704650 H3 H 0.385472860 1.140678880 0.549119970 H4 H -0.095630890 0.812456810 0.678981620 H5 H 0.458786210 0.821871370 0.444588350 H6 H 0.537927920 1.399006970 0.523406360 H7 H -0.475160230 0.707772630 0.796849030 H8 H -0.188563200 1.317229770 0.666394160 H9 H -0.064103480 1.254033680 0.600500040 H10 H -0.026487870 1.528106060 0.637915900 H11 H -0.507590090 1.199883610 0.767777280 H12 H 0.124137090 1.136591300 0.516720270 H13 H 0.203276320 1.713727430 0.595539320 H14 H -0.809809330 1.022494610 0.868981230 O1 O 0.380746580 0.930832340 0.435621200 O2 O 0.484677280 1.688859450 0.539149640 O3 O -0.845943060 0.780960400 0.898295400 N1 N 0.363156350 0.904452720 0.470518770 N2 N 0.437203700 1.444299910 0.544236760 N3 N -0.510415200 0.797758570 0.800013080 N4 N 0.182923250 1.073952130 0.509367140 N5 N 0.256971490 1.613799630 0.583084800 N6 N -0.690648050 0.967258150 0.838861280 #END data_T2_00592 loop_ _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 16.168 _cell_length_b 17.2959 _cell_length_c 16.0902 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048380980 0.276998860 0.449576650 C2 C 0.007664870 0.204011660 0.414809330 C3 C 0.013745280 0.177362720 0.333421710 C4 C -0.028066900 0.109427360 0.313992090 C5 C -0.084341930 0.002075730 0.251073300 C6 C -0.021625130 0.326000400 0.485845300 C7 C -0.040188280 0.401949590 0.464194610 C8 C -0.106642810 0.436635300 0.504522720 C9 C -0.208384740 0.518673920 0.551894360 C10 C 0.100854580 0.250757540 0.523484200 C11 C 0.185282880 0.263411350 0.533465230 C12 C 0.221845490 0.234780930 0.605427960 C13 C 0.310231420 0.199959830 0.711181760 C14 C -0.036811600 0.203556170 0.559841280 C15 C -0.038688430 0.164051480 0.474804550 C16 C -0.080543570 0.096078290 0.455459810 C17 C -0.074527910 0.069374240 0.374126780 C18 C -0.067978830 0.286039990 0.545840830 C19 C -0.134478150 0.320664180 0.586233880 C20 C -0.153104140 0.396582210 0.564657450 C21 C 0.054500940 0.210797020 0.583479780 C22 C 0.090993410 0.182126540 0.655503820 C23 C 0.175384620 0.194727910 0.665562540 H1 H 0.084384310 0.308036270 0.402973720 H2 H 0.049551740 0.208223610 0.287092140 H3 H -0.004386060 0.432808730 0.417860390 H4 H 0.221080020 0.294268730 0.487125610 H5 H -0.009346890 0.080288250 0.185298410 H6 H -0.122902800 0.553237610 0.460706990 H7 H 0.351886310 0.261440310 0.606520550 H8 H -0.072817490 0.172515960 0.606440030 H9 H -0.116335240 0.065215570 0.501799510 H10 H -0.170274000 0.289799790 0.632569030 H11 H 0.055192300 0.151260700 0.701833850 H12 H -0.144103020 -0.035882220 0.359713410 H13 H -0.257658190 0.437068130 0.635123500 H14 H 0.217129730 0.145271240 0.780936550 O1 O -0.102590060 -0.046148180 0.199723390 O2 O -0.251731830 0.575042310 0.561461650 O3 O 0.371872250 0.191777810 0.752971600 N1 N -0.035098260 0.067575830 0.240547030 N2 N -0.141324460 0.509962330 0.498151750 N3 N 0.302778870 0.237042020 0.634555050 N4 N -0.107674070 0.005009650 0.334482270 N5 N -0.213900700 0.447396020 0.592086650 N6 N 0.230202780 0.174475550 0.728490120 #END data_T2_00593 loop_ _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 12.4129 _cell_length_b 20.7887 _cell_length_c 10.3024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.895575050 0.120306440 0.881578030 C2 C 0.874252020 0.192514270 0.894064560 C3 C 0.883239260 0.228702850 1.007201220 C4 C 0.860270080 0.294056940 0.998392360 C5 C 0.831807260 0.401943060 1.035386020 C6 C 0.792324640 0.090912490 0.826330400 C7 C 0.732394780 0.041653020 0.882508200 C8 C 0.640502310 0.021536850 0.816718540 C9 C 0.484854010 -0.028318660 0.748547030 C10 C 0.981294760 0.112963310 0.775939980 C11 C 1.080276040 0.082268810 0.789763050 C12 C 1.147335960 0.080727100 0.681613680 C13 C 1.285050700 0.065155920 0.535265530 C14 C 0.838737460 0.172176800 0.664579780 C15 C 0.843326710 0.220736890 0.775995460 C16 C 0.820333010 0.286111570 0.767033110 C17 C 0.829272940 0.322345200 0.880048790 C18 C 0.761398970 0.119135300 0.708260620 C19 C 0.669487870 0.099062440 0.642337690 C20 C 0.609504760 0.049825150 0.698374820 C21 C 0.950369240 0.141186190 0.657870100 C22 C 1.017369280 0.139677840 0.549593900 C23 C 1.116338920 0.109015260 0.563270310 H1 H 0.919594860 0.098386500 0.973289560 H2 H 0.907133230 0.206904050 1.098380980 H3 H 0.756283750 0.019857470 0.973693040 H4 H 1.104158890 0.060476890 0.880953850 H5 H 0.879748510 0.339312700 1.184842830 H6 H 0.562118500 -0.054597410 0.922234340 H7 H 1.294698450 0.030993550 0.726989440 H8 H 0.814715220 0.194100350 0.572872660 H9 H 0.796459300 0.307906320 0.675841700 H10 H 0.645609220 0.120860370 0.551151240 H11 H 0.993484180 0.161479130 0.458413070 H12 H 0.789843920 0.421360320 0.841598240 H13 H 0.472214550 0.027448980 0.578988090 H14 H 1.204792780 0.113040010 0.383743780 O1 O 0.824648210 0.453710530 1.088491590 O2 O 0.407469740 -0.063669440 0.743564670 O3 O 1.369667820 0.048756160 0.487130060 N1 N 0.861107400 0.343114390 1.090129150 N2 N 0.563992000 -0.025337260 0.844498160 N3 N 1.249218670 0.054705270 0.661858420 N4 N 0.812687420 0.387302900 0.905266950 N5 N 0.515571510 0.018851520 0.659636280 N6 N 1.200798460 0.098894100 0.476996270 #END data_T2_00594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7965 _cell_length_b 18.348 _cell_length_c 17.4819 _cell_angle_alpha 90.0 _cell_angle_beta 43.2086 _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 0.649578800 0.451082060 0.170330020 C2 C 0.748337060 0.489556280 0.056959200 C3 C 0.811482610 0.555361040 0.033140410 C4 C 0.898322970 0.581421450 -0.075678630 C5 C 1.048236110 0.646882600 -0.239404680 C6 C 0.523984060 0.440545840 0.200510240 C7 C 0.398434680 0.465139390 0.297421080 C8 C 0.296540210 0.449971360 0.309360880 C9 C 0.098142870 0.439336380 0.368503300 C10 C 0.705242580 0.374760740 0.150116550 C11 C 0.732153790 0.344051300 0.204620670 C12 C 0.782766840 0.273570570 0.174137050 C13 C 0.865843100 0.160852760 0.154978170 C14 C 0.691718490 0.380340230 0.019121510 C15 C 0.771265200 0.451065460 -0.025313380 C16 C 0.858121720 0.477065730 -0.134213170 C17 C 0.921304530 0.542841150 -0.158142530 C18 C 0.546912250 0.402054860 0.118237130 C19 C 0.445074460 0.386843360 0.130065580 C20 C 0.319521510 0.411391100 0.226896850 C21 C 0.728170990 0.336269690 0.067843290 C22 C 0.778793030 0.265755740 0.037266230 C23 C 0.805748340 0.234990300 0.091673360 H1 H 0.631771410 0.480981570 0.234232470 H2 H 0.793779270 0.585081440 0.096682060 H3 H 0.380732630 0.494864760 0.360958980 H4 H 0.714452750 0.373782530 0.268154500 H5 H 0.983003900 0.683297160 -0.091581600 H6 H 0.113189220 0.493281490 0.464964830 H7 H 0.816042430 0.238342260 0.269462670 H8 H 0.709529700 0.350444830 -0.044785420 H9 H 0.875834320 0.447332870 -0.197751730 H10 H 0.462788270 0.357115380 0.066523370 H11 H 0.796507180 0.236033410 -0.026279740 H12 H 1.049659790 0.571398690 -0.330760740 H13 H 0.179843670 0.381381580 0.225787170 H14 H 0.882695640 0.126443100 0.030285080 O1 O 1.124677780 0.693684940 -0.307050100 O2 O -0.017768500 0.444104150 0.423942660 O3 O 0.905396750 0.109263630 0.167153360 N1 N 0.976051070 0.643799650 -0.126996790 N2 N 0.162441900 0.466070810 0.393581460 N3 N 0.819838120 0.227597300 0.210737500 N4 N 1.011950080 0.583534080 -0.255812000 N5 N 0.198340950 0.405805640 0.264765930 N6 N 0.855737480 0.167331930 0.081921780 #END data_T2_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 30.0014 _cell_length_b 11.6637 _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 0.594158080 0.795880660 0.305384140 C2 C 0.618059090 0.904538790 0.339097780 C3 C 0.610591660 1.015023720 0.304879370 C4 C 0.635871510 1.102829820 0.345024150 C5 C 0.668238310 1.274791910 0.386634690 C6 C 0.630664630 0.713344430 0.272126520 C7 C 0.633803450 0.663034400 0.181574700 C8 C 0.669688890 0.590001580 0.165380360 C9 C 0.721623080 0.465124160 0.103021960 C10 C 0.573583730 0.742132890 0.395422870 C11 C 0.528724330 0.716073710 0.408558640 C12 C 0.516599540 0.667307810 0.496078710 C13 C 0.479926380 0.587223590 0.625136720 C14 C 0.652413730 0.755485920 0.437703150 C15 C 0.649756010 0.882559770 0.411092720 C16 C 0.675067460 0.970315760 0.451326660 C17 C 0.667642120 1.080799770 0.417186510 C18 C 0.662361800 0.691365330 0.344121830 C19 C 0.698279940 0.618326210 0.328023540 C20 C 0.701459660 0.567971460 0.237542660 C21 C 0.605280880 0.720153830 0.467418340 C22 C 0.593200520 0.671365630 0.555006520 C23 C 0.548370050 0.645277750 0.568240940 H1 H 0.569538330 0.812956240 0.249462070 H2 H 0.586108360 1.031993200 0.249283140 H3 H 0.609322170 0.680010590 0.125975770 H4 H 0.504245460 0.733057440 0.352956300 H5 H 0.618365340 1.264565490 0.280710670 H6 H 0.667236550 0.523303640 0.021065940 H7 H 0.445965280 0.635114600 0.499064320 H8 H 0.677034730 0.738417510 0.493624210 H9 H 0.699543790 0.953336890 0.506935170 H10 H 0.722758260 0.601353870 0.383629380 H11 H 0.617681350 0.654400260 0.610608820 H12 H 0.710513150 1.200669530 0.490010900 H13 H 0.759384010 0.459405130 0.230366530 H14 H 0.538113310 0.571216280 0.708363880 O1 O 0.677339890 1.375837930 0.389688430 O2 O 0.741525940 0.402228930 0.048666410 O3 O 0.450900830 0.549099860 0.676488300 N1 N 0.636962530 1.220294750 0.328112560 N2 N 0.682679600 0.526941680 0.085240010 N3 N 0.475708980 0.631494480 0.532338560 N4 N 0.686590730 1.185882000 0.440835990 N5 N 0.732308020 0.492529400 0.197963210 N6 N 0.525337340 0.597082190 0.645062080 #END data_T2_00596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7844 _cell_length_b 29.5111 _cell_length_c 9.9571 _cell_angle_alpha 90.0 _cell_angle_beta 47.6508 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191412660 0.405214830 0.930887080 C2 C 0.240421520 0.378891140 0.964651280 C3 C 0.235860720 0.385248400 1.109676080 C4 C 0.285675650 0.357738900 1.116167660 C5 C 0.353889260 0.321758950 1.188617200 C6 C 0.255857170 0.425751860 0.740835580 C7 C 0.264287580 0.471523660 0.697617960 C8 C 0.327090120 0.483435200 0.515824400 C9 C 0.419261600 0.520205810 0.240796830 C10 C 0.144095850 0.369791380 0.918615080 C11 C 0.058550430 0.368498650 1.024931770 C12 C 0.027354200 0.333332620 0.992720180 C13 C -0.053957450 0.283215780 0.993766270 C14 C 0.288139060 0.344957920 0.684384890 C15 C 0.293050370 0.346105300 0.830529080 C16 C 0.342914880 0.318557620 0.836853890 C17 C 0.338426820 0.324876820 0.981733750 C18 C 0.308486470 0.392965870 0.606712430 C19 C 0.371342910 0.404832150 0.424793100 C20 C 0.379841590 0.450573130 0.381389920 C21 C 0.196725080 0.337005300 0.784492030 C22 C 0.165605270 0.301807590 0.752108140 C23 C 0.080105220 0.300470600 0.858286560 H1 H 0.150534980 0.430680880 1.035067480 H2 H 0.195207820 0.410567040 1.213263850 H3 H 0.223639020 0.496842840 0.801207160 H4 H 0.017907030 0.393818590 1.128522220 H5 H 0.267745440 0.373921260 1.351382750 H6 H 0.327588240 0.555599210 0.483648860 H7 H -0.105638310 0.338631130 1.173015850 H8 H 0.329019570 0.319491640 0.580208400 H9 H 0.383553490 0.293234570 0.733274950 H10 H 0.411985790 0.379509630 0.321215480 H11 H 0.206253460 0.276485940 0.648530930 H12 H 0.420745580 0.278607830 0.961469470 H13 H 0.480587540 0.460285860 0.093733890 H14 H 0.047362120 0.243318180 0.783099570 O1 O 0.376993470 0.310963300 1.265745780 O2 O 0.455586440 0.549584470 0.126032050 O3 O -0.113427090 0.264608740 1.031484490 N1 N 0.296287300 0.355083470 1.238892090 N2 N 0.352271240 0.525023210 0.427229290 N3 N -0.052957690 0.322083700 1.072011080 N4 N 0.378688820 0.303750250 1.028895530 N5 N 0.434673200 0.473690050 0.217232650 N6 N 0.029444140 0.270750390 0.862014540 #END data_T2_00597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7117 _cell_length_b 15.3259 _cell_length_c 17.7982 _cell_angle_alpha 90.0 _cell_angle_beta 96.4482 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369141220 1.240295450 0.234159700 C2 C 0.310694220 1.256418080 0.212237710 C3 C 0.269915310 1.210587040 0.239246780 C4 C 0.219179070 1.235334350 0.212276390 C5 C 0.129883410 1.250180730 0.186054670 C6 C 0.392537880 1.223152650 0.160232110 C7 C 0.420588660 1.149336160 0.143495720 C8 C 0.438701470 1.146098900 0.072774210 C9 C 0.476473160 1.109305510 -0.034183030 C10 C 0.392092850 1.327207550 0.264345640 C11 C 0.419750250 1.340891940 0.335163120 C12 C 0.437465270 1.425176830 0.352018890 C13 C 0.474499940 1.549914530 0.406694690 C14 C 0.351446210 1.365884930 0.138127120 C15 C 0.301066450 1.324751490 0.159986310 C16 C 0.250331010 1.349586280 0.132960480 C17 C 0.209528890 1.303826660 0.159903570 C18 C 0.382910010 1.291486410 0.107980300 C19 C 0.401004030 1.288336850 0.037208300 C20 C 0.429051260 1.214591180 0.020401090 C21 C 0.382464960 1.395541450 0.212093890 C22 C 0.400165780 1.479891730 0.228876160 C23 C 0.427815140 1.493669030 0.299646200 H1 H 0.376617830 1.187217020 0.274745090 H2 H 0.277353940 1.157818540 0.279606280 H3 H 0.428023880 1.096564420 0.183852750 H4 H 0.427181630 1.288116190 0.375517120 H5 H 0.163347870 1.155324870 0.262014610 H6 H 0.480656230 1.026357450 0.060389700 H7 H 0.478836470 1.429733200 0.464014230 H8 H 0.343966160 1.418961510 0.097540680 H9 H 0.242898040 1.402366750 0.092611650 H10 H 0.393567760 1.341114110 -0.003142960 H11 H 0.392725870 1.532664980 0.188521650 H12 H 0.135358300 1.353980460 0.110111880 H13 H 0.452667830 1.225013700 -0.091512810 H14 H 0.450847870 1.628388520 0.312110750 O1 O 0.083235970 1.239467750 0.186035280 O2 O 0.500004820 1.070082630 -0.078782040 O3 O 0.497608260 1.599890340 0.451354230 N1 N 0.170522840 1.204293280 0.226979120 N2 N 0.467322140 1.083653310 0.038377690 N3 N 0.465634120 1.460957150 0.415911160 N4 N 0.155448520 1.311283800 0.145168570 N5 N 0.452247530 1.190643570 -0.043433150 N6 N 0.450559510 1.567947700 0.334100430 #END data_T2_00598 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 14.9798 _cell_length_b 12.4244 _cell_length_c 28.3836 _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 0.602956300 0.358061460 0.627793970 C2 C 0.593681090 0.353444880 0.681426060 C3 C 0.660631200 0.376081790 0.713947820 C4 C 0.638763460 0.367240090 0.761425610 C5 C 0.637189030 0.364643570 0.842524510 C6 C 0.576307550 0.246711680 0.609600930 C7 C 0.628651020 0.179570050 0.581718430 C8 C 0.592167670 0.080937700 0.568775090 C9 C 0.563616520 -0.087356870 0.538361080 C10 C 0.530799560 0.435750430 0.610537800 C11 C 0.544882040 0.527583460 0.583459930 C12 C 0.470130600 0.587968320 0.571325140 C13 C 0.370952710 0.713157350 0.542405900 C14 C 0.444914140 0.302067500 0.654385530 C15 C 0.507690130 0.322978560 0.695894460 C16 C 0.485714210 0.314109220 0.743378610 C17 C 0.552572580 0.336703010 0.775927680 C18 C 0.490316100 0.216245020 0.624069460 C19 C 0.453732250 0.117596880 0.611149620 C20 C 0.505976690 0.050400230 0.583277200 C21 C 0.444808010 0.405283910 0.625006350 C22 C 0.369964270 0.465610390 0.612890920 C23 C 0.383939870 0.557431360 0.585827150 H1 H 0.669750240 0.381725270 0.616557210 H2 H 0.727038950 0.399620360 0.702771140 H3 H 0.695061530 0.203104660 0.570544710 H4 H 0.611295840 0.551113100 0.572289550 H5 H 0.752612950 0.406008710 0.804472260 H6 H 0.685253550 -0.007793670 0.526005910 H7 H 0.508875680 0.725081000 0.529720550 H8 H 0.378122360 0.278402310 0.665625290 H9 H 0.419298990 0.290589190 0.754550400 H10 H 0.387319730 0.094072900 0.622324310 H11 H 0.303554890 0.442081080 0.624068760 H12 H 0.502624270 0.317438490 0.846534280 H13 H 0.435264030 -0.096363570 0.568066910 H14 H 0.258886610 0.636509430 0.571781730 O1 O 0.660118170 0.371641730 0.883305740 O2 O 0.571641690 -0.171854390 0.517553980 O3 O 0.339983520 0.790732750 0.522438550 N1 N 0.688233930 0.383538060 0.802258400 N2 N 0.625231830 -0.003533640 0.541790540 N3 N 0.460248570 0.681964420 0.545252730 N4 N 0.553596830 0.335836730 0.824911780 N5 N 0.490594900 -0.051235410 0.564444160 N6 N 0.325611450 0.634262940 0.567906360 #END data_T2_00599 loop_ _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 20.4716 _cell_length_b 23.3055 _cell_length_c 14.3177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672400230 0.471621870 0.038231890 C2 C 0.741520930 0.477737240 0.077577260 C3 C 0.798754900 0.481405200 0.025456650 C4 C 0.857060740 0.486842540 0.074576520 C5 C 0.964208600 0.496093340 0.121031650 C6 C 0.643819430 0.417404280 0.082460620 C7 C 0.618888480 0.370323400 0.034447070 C8 C 0.595005240 0.325005200 0.087676500 C9 C 0.550464720 0.240591940 0.141713430 C10 C 0.633142040 0.521889460 0.077838850 C11 C 0.599256040 0.562677200 0.025938580 C12 C 0.566420970 0.605251070 0.075279240 C13 C 0.505362400 0.683052280 0.122139290 C14 C 0.674279300 0.474777260 0.218362380 C15 C 0.742543200 0.479454120 0.175586450 C16 C 0.800834530 0.484897560 0.224820390 C17 C 0.858085430 0.488563460 0.172813550 C18 C 0.644841770 0.419121090 0.180470430 C19 C 0.620968250 0.373815810 0.233812890 C20 C 0.596029960 0.326725930 0.185913760 C21 C 0.634164380 0.523606370 0.175848730 C22 C 0.601335770 0.566169480 0.225303300 C23 C 0.567445610 0.606972000 0.173516070 H1 H 0.671608380 0.470287940 -0.037896090 H2 H 0.797961020 0.480084260 -0.050236820 H3 H 0.618099140 0.369000320 -0.041246400 H4 H 0.598471910 0.561351440 -0.049754930 H5 H 0.938143980 0.491664270 -0.020818240 H6 H 0.559354330 0.257754870 -0.001884110 H7 H 0.518079770 0.662829730 -0.019804490 H8 H 0.675075600 0.476110480 0.294490310 H9 H 0.801620130 0.486228660 0.300513570 H10 H 0.621758290 0.375144800 0.309506080 H11 H 0.602130740 0.567495570 0.300996590 H12 H 0.941116140 0.496655520 0.264109330 H13 H 0.562324930 0.262746290 0.283043640 H14 H 0.521050720 0.667820240 0.265123350 O1 O 1.023096230 0.500726900 0.119560930 O2 O 0.525573930 0.193505590 0.144429810 O3 O 0.471370470 0.725547290 0.120892010 N1 N 0.921619470 0.491466610 0.045348150 N2 N 0.567313560 0.272667430 0.063058980 N3 N 0.528689300 0.651556010 0.046297320 N4 N 0.923220060 0.494154840 0.198802280 N5 N 0.568914510 0.275355430 0.216513190 N6 N 0.530290210 0.654244200 0.199751660 #END data_T2_00600 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 7.0471 _cell_length_b 12.1471 _cell_length_c 51.0742 _cell_angle_alpha 90.0 _cell_angle_beta 56.4812 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179251140 0.040999600 0.590738470 C2 C 0.256143740 0.157895620 0.578109420 C3 C 0.155270330 0.227069640 0.567431250 C4 C 0.251042330 0.330884520 0.556827620 C5 C 0.341974470 0.507360600 0.537217810 C6 C 0.386222930 -0.033120260 0.570561960 C7 C 0.394767110 -0.124595270 0.553531640 C8 C 0.599972540 -0.181469120 0.536577990 C9 C 0.892845450 -0.301552380 0.505253670 C10 C 0.134615530 0.040350140 0.623645850 C11 C -0.068429190 0.010696310 0.651251930 C12 C -0.074870120 0.015667810 0.678945340 C13 C -0.172612550 0.009732170 0.730021310 C14 C 0.529107380 0.102599740 0.590880890 C15 C 0.446500790 0.191412160 0.578186950 C16 C 0.542481950 0.295247000 0.567588910 C17 C 0.441841850 0.364479040 0.556905350 C18 C 0.576581410 0.000396490 0.570639450 C19 C 0.781982770 -0.056416980 0.553689290 C20 C 0.790772890 -0.147874610 0.536655630 C21 C 0.324973930 0.073867030 0.623723370 C22 C 0.318784600 0.078874040 0.651409520 C23 C 0.115928930 0.049262220 0.679023080 H1 H 0.031393790 0.014968710 0.590677600 H2 H 0.008243300 0.201182540 0.567374770 H3 H 0.247745860 -0.150477660 0.553473130 H4 H -0.215443400 -0.015180960 0.651190950 H5 H 0.066304740 0.421837450 0.541634210 H6 H 0.570620840 -0.318730820 0.512373660 H7 H -0.404808890 -0.033723950 0.718145900 H8 H 0.676967070 0.128636400 0.590940430 H9 H 0.689483460 0.321130870 0.567652150 H10 H 0.928990020 -0.030528540 0.553750510 H11 H 0.465799590 0.104767080 0.651468260 H12 H 0.619701580 0.519275460 0.541859550 H13 H 1.124017340 -0.221294830 0.512599420 H14 H 0.148589940 0.063711810 0.718371150 O1 O 0.339507100 0.595540640 0.526367240 O2 O 1.001884480 -0.377154220 0.487938590 O3 O -0.279283700 -0.002802990 0.758206350 N1 N 0.194690350 0.418550890 0.544859750 N2 N 0.666430720 -0.274156980 0.517486170 N3 N -0.245944740 -0.007600190 0.709960150 N4 N 0.492734450 0.471028210 0.544981180 N5 N 0.964475540 -0.221679300 0.517607400 N6 N 0.052099920 0.044877630 0.710081480 #END data_T2_00601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5709 _cell_length_b 14.5049 _cell_length_c 21.5659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.997575400 0.183748860 0.092244430 C2 C 0.937877320 0.146174530 0.130421120 C3 C 0.937247080 0.063520690 0.163193780 C4 C 0.877716260 0.041530670 0.195193890 C5 C 0.793553860 -0.025553690 0.254582760 C6 C 0.969772200 0.199593990 0.026814740 C7 C 0.995961340 0.161858000 -0.027552770 C8 C 0.963259800 0.184805490 -0.082710850 C9 C 0.928618750 0.200663510 -0.184171550 C10 C 1.013428180 0.279318720 0.118558170 C11 C 1.076316880 0.308605670 0.141355720 C12 C 1.080322140 0.398588100 0.163386030 C13 C 1.113425390 0.538163270 0.204386730 C14 C 0.892795700 0.291715530 0.090862950 C15 C 0.880866660 0.204919450 0.129669420 C16 C 0.821279700 0.183015490 0.161664800 C17 C 0.820573060 0.100412150 0.194440480 C18 C 0.912761120 0.258339170 0.026062980 C19 C 0.879992680 0.281353940 -0.029081670 C20 C 0.906116390 0.243686940 -0.083464400 C21 C 0.956417070 0.338064000 0.117806500 C22 C 0.960348850 0.428100890 0.139826680 C23 C 1.023179100 0.457469510 0.162632630 H1 H 1.041856710 0.138116830 0.092829060 H2 H 0.981281110 0.018159020 0.163776850 H3 H 1.039992110 0.116490530 -0.026969460 H4 H 1.120343850 0.263231400 0.141939080 H5 H 0.889236580 -0.088695270 0.241900360 H6 H 1.012893230 0.118414770 -0.159780720 H7 H 1.182075330 0.427381620 0.195954700 H8 H 0.848511710 0.337342830 0.090279850 H9 H 0.777253890 0.228391850 0.161087110 H10 H 0.835963650 0.326724630 -0.029659160 H11 H 0.916316040 0.473465000 0.139248910 H12 H 0.723497810 0.082084880 0.239715160 H13 H 0.847155280 0.289196600 -0.161966510 H14 H 1.016336820 0.598162560 0.193768240 O1 O 0.762854800 -0.078857860 0.287587420 O2 O 0.925274640 0.193176510 -0.239994610 O3 O 1.147480880 0.598978060 0.227246700 N1 N 0.859972090 -0.033712130 0.231755020 N2 N 0.975632660 0.160005100 -0.143970970 N3 N 1.133887820 0.449015720 0.188759010 N4 N 0.770709850 0.058265520 0.230578160 N5 N 0.886370090 0.251982300 -0.145147880 N6 N 1.044625260 0.540993140 0.187582260 #END data_T2_00602 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 58.1707 _cell_length_b 12.5723 _cell_length_c 14.805 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168708430 0.143966400 0.241232910 C2 C 0.160500030 0.039272280 0.282838670 C3 C 0.142265820 -0.022583720 0.252095860 C4 C 0.137496750 -0.115585500 0.299439300 C5 C 0.122812030 -0.273627110 0.352736740 C6 C 0.167865610 0.226523690 0.317059340 C7 C 0.155823380 0.322153110 0.315104500 C8 C 0.157250200 0.386673740 0.391238140 C9 C 0.154002730 0.519345360 0.497659360 C10 C 0.194150670 0.128222380 0.218793320 C11 C 0.204208110 0.141152900 0.134205690 C12 C 0.227739160 0.122945820 0.127684990 C13 C 0.265286760 0.102929770 0.081559590 C14 C 0.192673760 0.088578310 0.380153650 C15 C 0.173539630 0.009135680 0.358425530 C16 C 0.168790060 -0.083885770 0.405849630 C17 C 0.150566670 -0.145792230 0.375201850 C18 C 0.180905260 0.196386940 0.392646770 C19 C 0.182347870 0.260850210 0.468859910 C20 C 0.170320090 0.356467090 0.467001030 C21 C 0.207190350 0.098085470 0.294380720 C22 C 0.230732440 0.079850530 0.287960350 C23 C 0.240809060 0.092739180 0.203447350 H1 H 0.158579450 0.167372410 0.182522140 H2 H 0.132197330 0.000691150 0.193713930 H3 H 0.145753400 0.345424540 0.256725510 H4 H 0.194136380 0.164420690 0.075830240 H5 H 0.108749060 -0.196875640 0.239311790 H6 H 0.137306180 0.529097380 0.371984890 H7 H 0.239183690 0.147845410 -0.008952900 H8 H 0.202801610 0.065167460 0.438866040 H9 H 0.178862690 -0.107161100 0.464220460 H10 H 0.192419040 0.237571580 0.527233650 H11 H 0.240801880 0.056568780 0.346337850 H12 H 0.146657120 -0.284487590 0.459054310 H13 H 0.175214620 0.441487140 0.591727030 H14 H 0.277091850 0.060235670 0.210790190 O1 O 0.111093870 -0.352562490 0.361249980 O2 O 0.148604050 0.600960540 0.535502930 O3 O 0.282412270 0.100198520 0.035165410 N1 N 0.120920820 -0.194024960 0.287516860 N2 N 0.147630060 0.485032990 0.411622700 N3 N 0.242925520 0.128449810 0.055306840 N4 N 0.141337100 -0.241210270 0.405864030 N5 N 0.168046210 0.437847440 0.529970210 N6 N 0.263341730 0.081264070 0.173654290 #END data_T2_00603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.7316 _cell_length_b 7.4399 _cell_length_c 76.5942 _cell_angle_alpha 90.0 _cell_angle_beta 166.5354 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429495420 0.030682000 0.558346220 C2 C 0.617738180 0.113063540 0.588287400 C3 C 0.857491880 0.029853110 0.636451680 C4 C 1.000453030 0.127808390 0.657296360 C5 C 1.306621500 0.229513800 0.707710720 C6 C 0.458378660 0.159898230 0.580662950 C7 C 0.564145870 0.116085810 0.622425000 C8 C 0.573054040 0.253444430 0.636857220 C9 C 0.631783240 0.427856610 0.675427170 C10 C 0.094481150 0.039492810 0.472820860 C11 C -0.105691590 -0.105570300 0.423907460 C12 C -0.402784290 -0.069489800 0.347644030 C13 C -0.908800960 -0.081996090 0.218827500 C14 C 0.257156740 0.353003400 0.509712470 C15 C 0.523967990 0.288438880 0.561825590 C16 C 0.666751470 0.386589950 0.582625000 C17 C 0.906464840 0.303591400 0.630773040 C18 C 0.364608300 0.335274800 0.554201110 C19 C 0.373403870 0.472826400 0.568597810 C20 C 0.479066320 0.429228020 0.610334030 C21 C 0.000710500 0.214869400 0.446358920 C22 C -0.296432260 0.251168430 0.370080680 C23 C -0.496772510 0.106292810 0.321120700 H1 H 0.502339680 -0.105538700 0.578902050 H2 H 0.929880210 -0.105597390 0.656880570 H3 H 0.636557080 -0.019361280 0.642859020 H4 H -0.033253460 -0.241013340 0.444347580 H5 H 1.361520930 -0.028592040 0.731497660 H6 H 0.743674540 0.152986700 0.701935240 H7 H -0.666678930 -0.313782180 0.283927040 H8 H 0.184330530 0.489225860 0.489160320 H9 H 0.594301990 0.522027170 0.562180750 H10 H 0.300976850 0.608266990 0.548158610 H11 H -0.368832880 0.386613480 0.349647540 H12 H 1.088917520 0.481250720 0.654569370 H13 H 0.471065010 0.662829190 0.625005710 H14 H -0.939284450 0.196061530 0.206998600 O1 O 1.501648900 0.237142260 0.742874540 O2 O 0.690113060 0.475628990 0.704038330 O3 O -1.162272780 -0.137442810 0.155015040 N1 N 1.241614090 0.086800760 0.703467600 N2 N 0.663731130 0.256653160 0.675824590 N3 N -0.655512950 -0.179945360 0.284826720 N4 N 1.094796770 0.361387910 0.662035990 N5 N 0.516915710 0.531240780 0.634393410 N6 N -0.802329170 0.094642310 0.243395320 #END data_T2_00604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.7508 _cell_length_b 10.3714 _cell_length_c 18.3505 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640554870 0.662336870 0.716666530 C2 C 0.658781150 0.568600950 0.663660860 C3 C 0.662176650 0.436023810 0.673220160 C4 C 0.679742490 0.367283930 0.618444310 C5 C 0.705983130 0.212541310 0.545443460 C6 C 0.669170970 0.764446710 0.734938580 C7 C 0.681309450 0.796576590 0.804447390 C8 C 0.707616690 0.892589210 0.809632480 C9 C 0.749984530 1.041907590 0.847290580 C10 C 0.610942070 0.731667030 0.673122180 C11 C 0.574117470 0.736189230 0.690636780 C12 C 0.551449700 0.804576720 0.643812420 C13 C 0.503429600 0.902904020 0.585479900 C14 C 0.665757010 0.775962350 0.602204440 C15 C 0.672493620 0.630424900 0.601381950 C16 C 0.690069680 0.561781650 0.546536520 C17 C 0.693486820 0.429251540 0.556020580 C18 C 0.682883590 0.826271020 0.672659300 C19 C 0.709202780 0.922335510 0.677762350 C20 C 0.721361160 0.954556980 0.747208720 C21 C 0.624654650 0.793491290 0.610842800 C22 C 0.602010720 0.861947600 0.563952540 C23 C 0.565193980 0.866544250 0.581388820 H1 H 0.629904490 0.614311970 0.765040700 H2 H 0.651582740 0.388281640 0.721317060 H3 H 0.670717690 0.748827690 0.852544070 H4 H 0.563528300 0.688432760 0.738733390 H5 H 0.681586490 0.165483790 0.645602320 H6 H 0.721867020 0.924779700 0.921944510 H7 H 0.496148430 0.797492590 0.682249510 H8 H 0.676408770 0.823980000 0.553829180 H9 H 0.700656320 0.609532980 0.498436110 H10 H 0.719791560 0.970080300 0.629661750 H11 H 0.612602130 0.909685450 0.515852010 H12 H 0.721450760 0.345214990 0.464548000 H13 H 0.761730880 1.104513530 0.740890520 H14 H 0.536012870 0.977226310 0.501195920 O1 O 0.716678980 0.109977080 0.522366080 O2 O 0.769581500 1.107272680 0.885323630 O3 O 0.473115380 0.940074500 0.570495850 N1 N 0.687655160 0.236922850 0.610571920 N2 N 0.725336890 0.947144730 0.869057770 N3 N 0.514205970 0.828116620 0.644864190 N4 N 0.709124890 0.333721290 0.513061040 N5 N 0.746806830 1.043942720 0.771546870 N6 N 0.535675820 0.924914660 0.547353090 #END data_T2_00605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.4559 _cell_length_b 12.6023 _cell_length_c 12.5757 _cell_angle_alpha 90.0 _cell_angle_beta 115.3095 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226679380 0.113091320 0.404695910 C2 C 0.284257270 0.091043180 0.526823170 C3 C 0.354671670 0.100133480 0.558946680 C4 C 0.398964940 0.076419780 0.674954700 C5 C 0.492122600 0.046953290 0.852436090 C6 C 0.183728540 0.011469060 0.367314960 C7 C 0.169599720 -0.046378360 0.265288690 C8 C 0.129325050 -0.137035690 0.247114170 C9 C 0.066405210 -0.290034300 0.176952840 C10 C 0.180249000 0.196876350 0.421993900 C11 C 0.163217830 0.294943770 0.365981190 C12 C 0.120045810 0.360241720 0.393838680 C13 C 0.051782000 0.495074650 0.408639150 C14 C 0.180176710 0.054745500 0.553916030 C15 C 0.258955000 0.059297240 0.608013850 C16 C 0.303203630 0.035557970 0.724099560 C17 C 0.373603870 0.044600100 0.756334190 C18 C 0.158426130 -0.020277240 0.448506170 C19 C 0.118131270 -0.110954540 0.430443460 C20 C 0.103963950 -0.168855750 0.328493760 C21 C 0.154946610 0.165130200 0.503185250 C22 C 0.111749630 0.230367730 0.531134910 C23 C 0.094684750 0.328422170 0.475217960 H1 H 0.246334910 0.137748570 0.341634090 H2 H 0.374208860 0.124661060 0.496240300 H3 H 0.189141260 -0.021855710 0.202586540 H4 H 0.182764340 0.319460380 0.303283640 H5 H 0.504506540 0.096223910 0.702890190 H6 H 0.114755380 -0.212282590 0.084477800 H7 H 0.101384330 0.506484410 0.296608800 H8 H 0.160525540 0.030085860 0.616982870 H9 H 0.283658940 0.011050320 0.786802330 H10 H 0.098590830 -0.135467080 0.493150340 H11 H 0.092213830 0.205848840 0.593846030 H12 H 0.430949200 0.003933610 0.938924110 H13 H 0.041196490 -0.304572230 0.320510050 H14 H 0.027825730 0.414193060 0.532640960 O1 O 0.550569920 0.039467090 0.927977090 O2 O 0.038650680 -0.365728330 0.115726730 O3 O 0.021096810 0.578327210 0.394358090 N1 N 0.470454600 0.077127830 0.735272490 N2 N 0.105895080 -0.211453460 0.156826600 N3 N 0.093370770 0.460853240 0.355222110 N4 N 0.430838540 0.027422980 0.862393760 N5 N 0.066279330 -0.261158820 0.283948230 N6 N 0.053754960 0.411148160 0.482343910 #END data_T2_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 14.0619 _cell_length_b 23.4856 _cell_length_c 22.8347 _cell_angle_alpha 90.0 _cell_angle_beta 119.436 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133770210 0.249961280 0.578699950 C2 C 0.105172120 0.197894720 0.607255910 C3 C 0.176244280 0.154120740 0.644094770 C4 C 0.134307000 0.110331870 0.665718070 C5 C 0.106241930 0.029511500 0.712259460 C6 C 0.053472110 0.249963180 0.503085030 C7 C 0.081060670 0.249973480 0.452307910 C8 C -0.004370660 0.249985200 0.386297730 C9 C -0.112700340 0.250007690 0.271113880 C10 C 0.105167430 0.302030830 0.607249360 C11 C 0.176234580 0.345809100 0.644081250 C12 C 0.134295610 0.389596060 0.665705950 C13 C 0.106236210 0.470407750 0.712263390 C14 C -0.067301940 0.249960030 0.551623570 C15 C -0.004231460 0.197894170 0.592523590 C16 C -0.046297110 0.154119440 0.614127380 C17 C 0.024649100 0.110331300 0.650951550 C18 C -0.055932200 0.249962530 0.488352560 C19 C -0.141483030 0.249972080 0.422340270 C20 C -0.114028860 0.249984520 0.371531010 C21 C -0.004236900 0.302030230 0.592516980 C22 C -0.046307950 0.345807690 0.614113620 C23 C 0.024637960 0.389595530 0.650939480 H1 H 0.218748940 0.249959830 0.590143730 H2 H 0.260739270 0.154126720 0.655476030 H3 H 0.165555510 0.249974970 0.463688880 H4 H 0.260729200 0.345805370 0.655461620 H5 H 0.259099680 0.048140920 0.721245260 H6 H 0.058657700 0.250011700 0.317375670 H7 H 0.259098620 0.451775830 0.721257560 H8 H -0.152280100 0.249957660 0.540180950 H9 H -0.130788590 0.154124250 0.602753170 H10 H -0.225974670 0.249972480 0.410965750 H11 H -0.130800130 0.345803000 0.602738170 H12 H -0.058953060 0.048139100 0.678416310 H13 H -0.259395420 0.250011170 0.274546230 H14 H -0.058954970 0.451774650 0.678427310 O1 O 0.121021820 -0.015119930 0.742038570 O2 O -0.142245450 0.250030980 0.211582890 O3 O 0.121023780 0.515029640 0.742061220 N1 N 0.181403510 0.061186360 0.702666090 N2 N -0.006087290 0.250005150 0.324892020 N3 N 0.181392400 0.438740290 0.702657180 N4 N 0.010109090 0.061185510 0.679599630 N5 N -0.177381830 0.250003900 0.301825480 N6 N 0.010097780 0.438739150 0.679590770 #END data_T2_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 11.2536 _cell_length_b 11.5653 _cell_length_c 24.0293 _cell_angle_alpha 90.0 _cell_angle_beta 135.4865 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475159400 0.704425120 0.904094010 C2 C 0.653723920 0.691475830 0.939722410 C3 C 0.794262380 0.647807960 1.014651050 C4 C 0.946257900 0.643050770 1.036153160 C5 C 1.221800500 0.617303460 1.099174100 C6 C 0.428033990 0.831957380 0.881615040 C7 C 0.378776000 0.906450560 0.907681160 C8 C 0.340916110 1.019874300 0.880301860 C9 C 0.266056440 1.212221160 0.853103710 C10 C 0.357597550 0.637167780 0.825914470 C11 C 0.249167200 0.547842970 0.805159060 C12 C 0.152133400 0.497403130 0.730951090 C13 C -0.031929040 0.387320890 0.617328340 C14 C 0.495469270 0.773650030 0.809008270 C15 C 0.664774210 0.729141170 0.887986030 C16 C 0.816740590 0.724424230 0.909412530 C17 C 0.957333940 0.680803600 0.984296510 C18 C 0.439084500 0.869623110 0.829878410 C19 C 0.401254790 0.983067560 0.802441640 C20 C 0.351992340 1.057627550 0.828445220 C21 C 0.368648080 0.674833340 0.774177770 C22 C 0.271645810 0.624459790 0.699920150 C23 C 0.163209300 0.535155830 0.679094490 H1 H 0.466581940 0.675168900 0.944281950 H2 H 0.785714880 0.618710380 1.054601470 H3 H 0.370241070 0.877355800 0.947636490 H4 H 0.240646690 0.518751840 0.845120140 H5 H 1.143503940 0.572838580 1.153874510 H6 H 0.268501050 1.117483600 0.928589960 H7 H -0.004263030 0.362278460 0.712750880 H8 H 0.504058440 0.802906390 0.768824510 H9 H 0.825262660 0.753504830 0.869450390 H10 H 0.409789150 1.012150980 0.762484320 H11 H 0.280193980 0.653547360 0.659968350 H12 H 1.175629390 0.682337350 1.003469220 H13 H 0.300622500 1.226982540 0.778183180 H14 H 0.027859700 0.471779030 0.562344770 O1 O 1.370905830 0.592660510 1.148294680 O2 O 0.221627830 1.308011630 0.852390640 O3 O -0.136610510 0.316092320 0.568906120 N1 N 1.107336800 0.605294100 1.104815920 N2 N 0.288895020 1.114751990 0.894096960 N3 N 0.033717940 0.408372250 0.692195390 N4 N 1.124638350 0.664267020 1.023811640 N5 N 0.306197600 1.173725250 0.813093040 N6 N 0.051020360 0.467345240 0.611191300 #END data_T2_00608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 21.8451 _cell_length_b 19.3795 _cell_length_c 8.6651 _cell_angle_alpha 90.0 _cell_angle_beta 45.9123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248992820 0.328523980 0.571693860 C2 C 0.289070640 0.353199960 0.652562490 C3 C 0.367064110 0.386747670 0.530670220 C4 C 0.392433670 0.405113830 0.634422450 C5 C 0.462244100 0.445627860 0.727380570 C6 C 0.232609210 0.251227180 0.620407590 C7 C 0.263125810 0.199006840 0.471464220 C8 C 0.240998860 0.131588510 0.548168470 C9 C 0.223144630 0.013790450 0.591211060 C10 C 0.161241640 0.362678840 0.716673600 C11 C 0.131762990 0.404194400 0.648682560 C12 C 0.049630520 0.430539150 0.806357460 C13 C -0.078967330 0.485792420 0.998840280 C14 C 0.155332080 0.301510340 0.973180430 C15 C 0.238109600 0.338501790 0.871011800 C16 C 0.263402730 0.356849700 0.975025180 C17 C 0.341354160 0.390381550 0.853379650 C18 C 0.181647940 0.236528850 0.838858220 C19 C 0.159463460 0.169108630 0.915823830 C20 C 0.189919370 0.116856000 0.767125970 C21 C 0.110280280 0.347980610 0.935124470 C22 C 0.028101250 0.374296200 1.093039580 C23 C -0.001448940 0.415806910 1.025314220 H1 H 0.288578720 0.339941090 0.402014050 H2 H 0.406414710 0.398103140 0.361965440 H3 H 0.302481940 0.210361610 0.302756490 H4 H 0.171125620 0.415548090 0.479971080 H5 H 0.514342100 0.455957270 0.413656220 H6 H 0.295438610 0.060609880 0.288996380 H7 H 0.018869210 0.492736320 0.662179800 H8 H 0.115750770 0.290094070 1.142858590 H9 H 0.224038390 0.345502430 1.143740960 H10 H 0.120104540 0.157760630 1.084536700 H11 H -0.011251390 0.362946790 1.261748900 H12 H 0.366190810 0.413227560 1.048721480 H13 H 0.147285710 0.017879780 0.924062460 H14 H -0.129282870 0.450005360 1.297245160 O1 O 0.514899480 0.472069010 0.718257740 O2 O 0.227375580 -0.047192670 0.554530070 O3 O -0.135874010 0.520382700 1.044681860 N1 N 0.464769760 0.438376840 0.562845380 N2 N 0.260020680 0.068573570 0.446235380 N3 N 0.001313470 0.472758500 0.795297930 N4 N 0.384979410 0.415363840 0.904874130 N5 N 0.180230770 0.045560440 0.788264010 N6 N -0.078476660 0.449745540 1.137327040 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9664 _cell_length_b 11.4762 _cell_length_c 26.1146 _cell_angle_alpha 90.0 _cell_angle_beta 37.1123 _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 0.308396500 0.781822600 0.058383660 C2 C 0.381313430 0.799303690 0.034505990 C3 C 0.456623520 0.848759620 -0.040400710 C4 C 0.515316680 0.856956460 -0.050162820 C5 C 0.630907960 0.890077970 -0.096633150 C6 C 0.288109490 0.651722980 0.076707060 C7 C 0.285040860 0.577047750 0.037284830 C8 C 0.265328870 0.461091660 0.063023280 C9 C 0.236211760 0.265096990 0.082077230 C10 C 0.235516970 0.844256140 0.143225000 C11 C 0.188248570 0.931503280 0.159723670 C12 C 0.124331820 0.977515090 0.241393020 C13 C 0.013634150 1.080451100 0.363671070 C14 C 0.278795020 0.708416960 0.174316780 C15 C 0.365207070 0.759363610 0.097585430 C16 C 0.423861260 0.767516220 0.087911130 C17 C 0.499172900 0.816923590 0.013063270 C18 C 0.272003130 0.611782510 0.139786820 C19 C 0.252278410 0.495803600 0.165597930 C20 C 0.249185170 0.421058390 0.126249370 C21 C 0.219410570 0.804315820 0.206304840 C22 C 0.155486310 0.850259320 0.288036010 C23 C 0.108188020 0.937482350 0.304619020 H1 H 0.320909760 0.812845890 0.009385240 H2 H 0.469055480 0.879613580 -0.089111320 H3 H 0.297479060 0.607899310 -0.011430500 H4 H 0.200693990 0.962351630 0.111002760 H5 H 0.625816200 0.935886890 -0.170326030 H6 H 0.264462530 0.363718320 -0.006709990 H7 H 0.060711540 1.110185280 0.251077750 H8 H 0.266287350 0.677393890 0.223311350 H9 H 0.411415560 0.736678430 0.136633830 H10 H 0.239838810 0.464963390 0.214315990 H11 H 0.143053660 0.819415380 0.336748690 H12 H 0.578992850 0.819775110 0.013055300 H13 H 0.217637260 0.247606260 0.176672710 H14 H 0.013887020 0.994071620 0.434459720 O1 O 0.699198750 0.919422740 -0.139753220 O2 O 0.224574870 0.167920640 0.075153020 O3 O -0.043030100 1.148363540 0.413735330 N1 N 0.595053120 0.900531450 -0.115412520 N2 N 0.257059600 0.365329180 0.037622990 N3 N 0.066458900 1.063534170 0.278759730 N4 N 0.569835180 0.837996950 -0.016648250 N5 N 0.231842170 0.302794350 0.136386890 N6 N 0.041241340 1.000999600 0.377523860 #END data_T2_00610 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 23.102 _cell_length_b 31.9869 _cell_length_c 12.5662 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369527230 0.031723130 0.360845800 C2 C 0.400100750 0.040914570 0.255435160 C3 C 0.425822930 0.078626330 0.226877820 C4 C 0.451551280 0.080714800 0.126924180 C5 C 0.499024390 0.100126770 -0.026394000 C6 C 0.308404800 0.017271680 0.331889680 C7 C 0.257003360 0.035102260 0.367622980 C8 C 0.205592910 0.017301550 0.331982730 C9 C 0.110708130 0.000004840 0.297369610 C10 C 0.400086760 -0.006370830 0.408377150 C11 C 0.425795900 -0.008414320 0.508405300 C12 C 0.451518710 -0.046092040 0.537071200 C13 C 0.498993170 -0.100072860 0.621137760 C14 C 0.369534380 -0.031670390 0.233852280 C15 C 0.400104620 0.006422030 0.186338020 C16 C 0.425830850 0.008463990 0.086324830 C17 C 0.451555190 0.046142080 0.057666410 C18 C 0.308408610 -0.017221040 0.262791990 C19 C 0.257011340 -0.035060780 0.227068380 C20 C 0.205596670 -0.017271200 0.262724660 C21 C 0.400090660 -0.040863580 0.339279450 C22 C 0.425803760 -0.078576950 0.367851450 C23 C 0.451522630 -0.080664710 0.467813630 H1 H 0.369524730 0.058515810 0.414513750 H2 H 0.425822920 0.105262670 0.280250280 H3 H 0.257003080 0.061740660 0.420988850 H4 H 0.425795100 0.018226490 0.561763530 H5 H 0.488077480 0.141805510 0.101401160 H6 H 0.132573210 0.050140940 0.397816400 H7 H 0.488056560 -0.041474760 0.694208180 H8 H 0.369537880 -0.058461360 0.180178730 H9 H 0.425837070 -0.018177260 0.032968230 H10 H 0.257017280 -0.061700020 0.173705290 H11 H 0.425808900 -0.105213900 0.314480840 H12 H 0.488088800 0.041530570 -0.099474970 H13 H 0.132584110 -0.050134640 0.196942060 H14 H 0.488066770 -0.141750060 0.493332830 O1 O 0.525239670 0.120392730 -0.091938080 O2 O 0.058308620 -0.000005830 0.297393890 O3 O 0.525217900 -0.120334540 0.686677470 N1 N 0.480423090 0.112746880 0.074214900 N2 N 0.147889300 0.027008870 0.351465220 N3 N 0.480385560 -0.058690660 0.628717510 N4 N 0.480429210 0.058741510 -0.033971270 N5 N 0.147895350 -0.026996360 0.243278440 N6 N 0.480391760 -0.112695990 0.520530790 #END data_T2_00611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.3546 _cell_length_b 9.6986 _cell_length_c 30.8348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000996290 0.611954780 0.346071950 C2 C -0.039553140 0.505879900 0.376733600 C3 C -0.033315390 0.363257070 0.372833120 C4 C -0.074989080 0.284081690 0.404213630 C5 C -0.131001430 0.110244460 0.446722150 C6 C -0.074021340 0.702515810 0.330126950 C7 C -0.096782860 0.725261330 0.287026720 C8 C -0.167455110 0.811502540 0.279200160 C9 C -0.276973230 0.942955290 0.249351890 C10 C 0.058293070 0.704706940 0.374283320 C11 C 0.146793560 0.729249200 0.368322270 C12 C 0.187411190 0.817276400 0.397645650 C13 C 0.283289160 0.952018800 0.436362480 C14 C -0.084229030 0.724894650 0.408842510 C15 C -0.085924250 0.567330830 0.410887120 C16 C -0.127640480 0.488256110 0.442305950 C17 C -0.121467950 0.345675440 0.438446570 C18 C -0.120392860 0.763967060 0.364280660 C19 C -0.191108960 0.850261440 0.356500320 C20 C -0.213934310 0.873096370 0.313433110 C21 C 0.011921630 0.766158190 0.408437100 C22 C 0.052467850 0.854248710 0.437795420 C23 C 0.140932460 0.878870080 0.431878520 H1 H 0.037013420 0.564219080 0.319543740 H2 H 0.002505320 0.315805450 0.346457400 H3 H -0.060966600 0.677801390 0.260650980 H4 H 0.182604460 0.681779770 0.341946380 H5 H -0.056043060 0.068087360 0.391224970 H6 H -0.189674720 0.830447310 0.210531950 H7 H 0.323241650 0.838713020 0.381744670 H8 H -0.120248820 0.772622010 0.435371320 H9 H -0.163445400 0.535721780 0.468684480 H10 H -0.226918280 0.897718980 0.382878810 H11 H 0.016652980 0.901697420 0.464173660 H12 H -0.190850970 0.246734120 0.490514470 H13 H -0.324481880 1.009097060 0.309821270 H14 H 0.188433210 1.017362290 0.481033680 O1 O -0.149099550 -0.002761170 0.460744560 O2 O -0.324609160 0.998561300 0.223416250 O3 O 0.349072750 1.009402010 0.448295560 N1 N -0.081849750 0.142329350 0.410036530 N2 N -0.206854910 0.855414410 0.241019010 N3 N 0.272911000 0.863179850 0.401159910 N4 N -0.154453450 0.238543780 0.463511130 N5 N -0.279459050 0.951628240 0.294493610 N6 N 0.200307040 0.959393810 0.454634620 #END data_T2_00612 loop_ _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 22.576 _cell_length_b 18.4666 _cell_length_c 12.5194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851483150 0.824683310 0.919225740 C2 C 0.783830920 0.820574710 0.916165970 C3 C 0.749713630 0.759973290 0.940310660 C4 C 0.688525130 0.767271340 0.932740790 C5 C 0.587410860 0.751089320 0.932594940 C6 C 0.870922690 0.849208070 0.807906640 C7 C 0.910049070 0.812683460 0.740989500 C8 C 0.922124320 0.844069050 0.642345190 C9 C 0.956225130 0.872344760 0.474131740 C10 C 0.866774570 0.886896500 0.995039370 C11 C 0.902392530 0.882055200 1.085494600 C12 C 0.910954130 0.945129260 1.144264950 C13 C 0.938567110 1.031888010 1.266577480 C14 C 0.803339200 0.945508040 0.862811130 C15 C 0.757635860 0.886315630 0.885470760 C16 C 0.696429220 0.893699000 0.877872530 C17 C 0.662269140 0.833165110 0.901974300 C18 C 0.844727420 0.914949360 0.777211080 C19 C 0.856764000 0.946410510 0.678550750 C20 C 0.895868260 0.909962870 0.611578310 C21 C 0.840579260 0.952637860 0.964343970 C22 C 0.849107810 1.015781480 1.023055970 C23 C 0.884698230 1.011022900 1.113498570 H1 H 0.871828240 0.773618340 0.943067400 H2 H 0.769947260 0.709204700 0.964025810 H3 H 0.930279240 0.761911980 0.764700830 H4 H 0.922618810 0.831280330 1.109201160 H5 H 0.645767470 0.666853880 0.973701460 H6 H 0.983422510 0.777867320 0.553982230 H7 H 0.967242700 0.923921980 1.279470570 H8 H 0.782990570 0.996570640 0.838968210 H9 H 0.676201110 0.944474790 0.854175550 H10 H 0.836532510 0.997183470 0.654849990 H11 H 0.828872650 1.066551220 0.999350030 H12 H 0.569614250 0.857972620 0.884465870 H13 H 0.907270480 0.968986950 0.464746900 H14 H 0.891090470 1.115041220 1.190233600 O1 O 0.538821910 0.723958840 0.941009790 O2 O 0.982314860 0.869772170 0.389742020 O3 O 0.961057000 1.061602140 1.342627870 N1 N 0.642397630 0.718878250 0.950663200 N2 N 0.958228790 0.822713440 0.558057210 N3 N 0.943109580 0.959334920 1.236646000 N4 N 0.601383690 0.821809620 0.902603510 N5 N 0.917214560 0.925644610 0.509997090 N6 N 0.902095320 1.062266260 1.188586150 #END data_T2_00613 loop_ _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 12.5091 _cell_length_b 24.3019 _cell_length_c 17.2114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.975153000 0.843994660 0.672810980 C2 C 0.866108110 0.835919630 0.634238860 C3 C 0.800044180 0.790220810 0.642596070 C4 C 0.703487890 0.790753230 0.602496470 C5 C 0.538599090 0.771544440 0.549629980 C6 C 1.054568460 0.854438310 0.606855310 C7 C 1.147005560 0.824309460 0.592173240 C8 C 1.208988500 0.840420240 0.529035230 C9 C 1.336690590 0.849965800 0.433661000 C10 C 0.967699590 0.897890580 0.718401420 C11 C 0.987050320 0.904293710 0.797517050 C12 C 0.975920180 0.956943480 0.828200210 C13 C 0.968679220 1.033924380 0.905981830 C14 C 0.920930360 0.926265230 0.586612600 C15 C 0.836605660 0.880683200 0.587338310 C16 C 0.740032040 0.881275770 0.547194020 C17 C 0.673916790 0.835620860 0.555486910 C18 C 1.025065830 0.899202110 0.559954350 C19 C 1.086992600 0.915365330 0.496770170 C20 C 1.179417460 0.885287890 0.482025360 C21 C 0.938196830 0.942654430 0.671500520 C22 C 0.927037880 0.995349040 0.702114400 C23 C 0.946349180 1.001811030 0.781190800 H1 H 0.998066230 0.809223830 0.709239510 H2 H 0.822830130 0.755653240 0.678824500 H3 H 1.169787530 0.789739170 0.628397850 H4 H 1.009827970 0.869720210 0.833737070 H5 H 0.616080310 0.716075680 0.624571600 H6 H 1.346740550 0.787874200 0.518406770 H7 H 1.009801640 0.956282300 0.950812970 H8 H 0.898011890 0.961033930 0.550181750 H9 H 0.717247280 0.915850620 0.510979000 H10 H 1.064203980 0.949937510 0.460551390 H11 H 0.904245460 1.029918120 0.665890850 H12 H 0.530311910 0.846210050 0.488224490 H13 H 1.260973990 0.918009350 0.382060330 H14 H 0.924035440 1.086416990 0.814465430 O1 O 0.455706990 0.748548120 0.533415600 O2 O 1.415387230 0.842854970 0.393980900 O3 O 0.972827150 1.064045420 0.961917880 N1 N 0.620513190 0.752822170 0.597858290 N2 N 1.303954500 0.819976580 0.498546340 N3 N 0.988821070 0.977505310 0.903005860 N4 N 0.574320780 0.822909030 0.524425620 N5 N 1.257761790 0.890063250 0.425113280 N6 N 0.942628200 1.047592120 0.829572920 #END data_T2_00614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1934 _cell_length_b 32.1222 _cell_length_c 8.882 _cell_angle_alpha 90.0 _cell_angle_beta 82.2787 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859380000 0.092371690 0.714070120 C2 C 0.975588820 0.113989070 0.618160340 C3 C 1.107488470 0.112282930 0.642705100 C4 C 1.198813000 0.134196510 0.542221160 C5 C 1.385082680 0.164336160 0.411370400 C6 C 0.759751330 0.126651560 0.767563260 C7 C 0.710131020 0.135599960 0.917769310 C8 C 0.619885780 0.168166950 0.942968280 C9 C 0.471056200 0.217962080 1.044064060 C10 C 0.793395350 0.065200960 0.604353650 C11 C 0.772114270 0.022476890 0.617292190 C12 C 0.710226780 0.003358650 0.505185160 C13 C 0.613741130 -0.042236170 0.352865260 C14 C 0.787138210 0.134386360 0.491618290 C15 C 0.936281750 0.136849240 0.497124100 C16 C 1.027533010 0.158783620 0.396501190 C17 C 1.159414630 0.157109820 0.420903480 C18 C 0.720444070 0.149511930 0.646526360 C19 C 0.630174990 0.182101140 0.671562690 C20 C 0.580487310 0.191080420 0.821650600 C21 C 0.754088140 0.088061300 0.483316490 C22 C 0.692158530 0.068977880 0.371087190 C23 C 0.670828430 0.026271880 0.383867710 H1 H 0.889915450 0.074615900 0.808083560 H2 H 1.137839960 0.094624040 0.736176640 H3 H 0.740490030 0.117943270 1.011241870 H4 H 0.802481750 0.004822840 0.710766420 H5 H 1.394744500 0.126800620 0.603483680 H6 H 0.557940880 0.175892360 1.182715170 H7 H 0.688601480 -0.062316790 0.549909720 H8 H 0.756610800 0.152143530 0.397603610 H9 H 0.997171060 0.176434960 0.303017640 H10 H 0.599820360 0.199754660 0.578080210 H11 H 0.661811710 0.086634130 0.277606660 H12 H 1.280473360 0.193258660 0.251612810 H13 H 0.443666840 0.242350000 0.830844680 H14 H 0.574327630 0.004141440 0.198040410 O1 O 1.498825490 0.174653460 0.372607770 O2 O 0.399727410 0.239128850 1.133388470 O3 O 0.571357980 -0.073742940 0.302232110 N1 N 1.335141130 0.139115320 0.533622660 N2 N 0.552421170 0.185039010 1.075428800 N3 N 0.674601320 -0.037774960 0.483541060 N4 N 1.273597650 0.174907710 0.344114660 N5 N 0.490878220 0.220831640 0.885920880 N6 N 0.613058360 -0.001982410 0.294032680 #END data_T2_00615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.2853 _cell_length_b 12.3974 _cell_length_c 37.6777 _cell_angle_alpha 90.0 _cell_angle_beta 50.5974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942861490 0.653305000 0.653423150 C2 C 1.155042230 0.729241630 0.623023170 C3 C 1.162812660 0.820442480 0.600561230 C4 C 1.373360250 0.879189600 0.574417670 C5 C 1.673442930 1.001776320 0.527764330 C6 C 1.032888800 0.540570190 0.632812070 C7 C 0.937942290 0.473090500 0.618576420 C8 C 1.045736340 0.373119530 0.600666360 C9 C 1.156159590 0.202788870 0.569215190 C10 C 0.887316640 0.650603810 0.699972660 C11 C 0.669998080 0.675687880 0.742205460 C12 C 0.655396710 0.668312400 0.780776360 C13 C 0.539933550 0.668881110 0.853565330 C14 C 1.303584670 0.595537070 0.646890110 C15 C 1.351311790 0.697809920 0.619468630 C16 C 1.562051450 0.756506400 0.593330720 C17 C 1.570086110 0.847684900 0.570854860 C18 C 1.229159820 0.509138250 0.629257430 C19 C 1.337185500 0.409153930 0.611345770 C20 C 1.242462910 0.341614580 0.597103420 C21 C 1.083587720 0.619171980 0.696418050 C22 C 1.069239120 0.611751470 0.734974810 C23 C 0.852122040 0.636807740 0.777213600 H1 H 0.790415260 0.677721590 0.656182880 H2 H 1.011217350 0.844718100 0.603311470 H3 H 0.786358560 0.497369100 0.621323250 H4 H 0.518427730 0.699969600 0.744948280 H5 H 1.341654900 1.015579170 0.543274050 H6 H 0.868065130 0.284100070 0.581226910 H7 H 0.303940720 0.710830300 0.841543130 H8 H 1.456040580 0.571125000 0.644127880 H9 H 1.713618220 0.732232750 0.590590390 H10 H 1.488763640 0.384883140 0.608602110 H11 H 1.220830600 0.587483190 0.732227130 H12 H 1.912240750 0.924202690 0.532940320 H13 H 1.438648010 0.192721900 0.570894000 H14 H 0.874525500 0.619451470 0.831209520 O1 O 1.784839170 1.078171850 0.502984670 O2 O 1.162792640 0.117417590 0.552838500 O3 O 0.421864610 0.677912310 0.894744500 N1 N 1.440734950 0.972176170 0.548134870 N2 N 0.997767420 0.287967000 0.583629260 N3 N 0.470075280 0.687089470 0.827125580 N4 N 1.748036460 0.922963260 0.542569520 N5 N 1.305070050 0.238754240 0.578063600 N6 N 0.777377900 0.637876830 0.821560030 #END data_T2_00616 loop_ _symmetry_equiv_pos_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 18.519 _cell_length_b 7.0776 _cell_length_c 23.4691 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207679140 0.312387150 0.614266750 C2 C 0.163324650 0.254101970 0.666366000 C3 C 0.140965900 0.373057320 0.710167090 C4 C 0.100830640 0.292450420 0.753983500 C5 C 0.034528340 0.230803610 0.834854560 C6 C 0.274731620 0.186168850 0.614273190 C7 C 0.346075050 0.247987410 0.614269510 C8 C 0.399660130 0.110229190 0.614264860 C9 C 0.506316970 -0.056884490 0.614255220 C10 C 0.163348370 0.254081870 0.562156730 C11 C 0.141011030 0.373018690 0.518344040 C12 C 0.100887950 0.292397300 0.474523130 C13 C 0.034594410 0.230736220 0.393648560 C14 C 0.176055260 -0.042683070 0.614268820 C15 C 0.146118100 0.060907880 0.666367000 C16 C 0.105965400 -0.019925140 0.710169280 C17 C 0.083584030 0.098807230 0.753984520 C18 C 0.257525030 -0.007026520 0.614274260 C19 C 0.311074110 -0.144999140 0.614271790 C20 C 0.382413660 -0.083414530 0.614265980 C21 C 0.146141650 0.060886440 0.562157780 C22 C 0.106010450 -0.019965730 0.518346360 C23 C 0.083641380 0.098754530 0.474524100 H1 H 0.221043590 0.462449680 0.614267860 H2 H 0.154251060 0.522264950 0.710160750 H3 H 0.359360530 0.397194860 0.614267670 H4 H 0.154297160 0.522225900 0.518347450 H5 H 0.072833410 0.503518620 0.816212870 H6 H 0.504756800 0.240139800 0.614247630 H7 H 0.072884550 0.503462380 0.412294370 H8 H 0.162689570 -0.192744860 0.614271530 H9 H 0.092672690 -0.169128180 0.710164810 H10 H 0.297781750 -0.294202400 0.614271740 H11 H 0.092719040 -0.169169730 0.518351390 H12 H 0.022811230 -0.058125840 0.816215980 H13 H 0.454735110 -0.321505260 0.614249460 H14 H 0.022863690 -0.058183330 0.412296840 O1 O 0.002675920 0.250228210 0.879513860 O2 O 0.569978360 -0.095702520 0.614238900 O3 O 0.002736200 0.250158780 0.348991810 N1 N 0.070596090 0.368265790 0.803159570 N2 N 0.474611260 0.121904610 0.614252470 N3 N 0.070665770 0.368199870 0.425340400 N4 N 0.043655500 0.065779570 0.803161120 N5 N 0.447670730 -0.180581800 0.614254400 N6 N 0.043725040 0.065713300 0.425342230 #END data_T2_00617 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 20.7325 _cell_length_b 13.8205 _cell_length_c 17.4227 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694849060 0.090648250 0.935989540 C2 C 0.666093700 0.098043580 0.855346790 C3 C 0.634110600 0.177922490 0.825052750 C4 C 0.611406680 0.170298740 0.750156990 C5 C 0.565438550 0.194427260 0.631403020 C6 C 0.663659010 0.002004510 0.973228250 C7 C 0.629619070 0.001110010 1.042075680 C8 C 0.604865420 -0.087306860 1.066345320 C9 C 0.555123840 -0.212281300 1.130606500 C10 C 0.766108490 0.065426090 0.925138460 C11 C 0.818211980 0.117880460 0.953522620 C12 C 0.879621620 0.082830670 0.937313750 C13 C 0.988901950 0.056352810 0.926864110 C14 C 0.711380880 -0.065050410 0.856653120 C15 C 0.675088770 0.013327720 0.812179860 C16 C 0.652407680 0.005599250 0.737245310 C17 C 0.620422700 0.085385970 0.706889670 C18 C 0.672654040 -0.082711920 0.930061040 C19 C 0.647916280 -0.171214940 0.954267200 C20 C 0.613881250 -0.172219910 1.023077970 C21 C 0.775103610 -0.019290330 0.881971150 C22 C 0.836509000 -0.054443640 0.865714740 C23 C 0.888637650 -0.002081900 0.894046540 H1 H 0.687860680 0.156451730 0.969517440 H2 H 0.627170660 0.243350100 0.858391970 H3 H 0.622674650 0.066538820 1.075412140 H4 H 0.811262240 0.183310520 0.986856070 H5 H 0.563998310 0.302221170 0.716534630 H6 H 0.554561060 -0.070123120 1.173560480 H7 H 0.951678090 0.175822350 0.987018500 H8 H 0.718366180 -0.130851820 0.823121750 H9 H 0.659361550 -0.059826360 0.703907700 H10 H 0.654865740 -0.236639410 0.920926890 H11 H 0.843453120 -0.119867280 0.832371720 H12 H 0.590148240 0.055939450 0.591041610 H13 H 0.580711980 -0.316405730 1.048068640 H14 H 0.977828010 -0.070460720 0.861526830 O1 O 0.537564120 0.231197660 0.577769870 O2 O 0.525175760 -0.257854000 1.178047450 O3 O 1.046760850 0.065185650 0.933028660 N1 N 0.578182530 0.234657480 0.703253480 N2 N 0.569347010 -0.113625720 1.130743490 N3 N 0.940801980 0.116410330 0.956276230 N4 N 0.592266300 0.102016910 0.635666460 N5 N 0.583430370 -0.246266300 1.063156250 N6 N 0.954885550 -0.016230260 0.888688860 #END data_T2_00618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.0611 _cell_length_b 15.79 _cell_length_c 15.9962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219220570 0.263151500 0.503725680 C2 C 0.269982570 0.270170190 0.425206040 C3 C 0.293714650 0.345083830 0.386983080 C4 C 0.339995650 0.338008080 0.315721070 C5 C 0.415556470 0.360747980 0.198609260 C6 C 0.148586330 0.208781040 0.479459260 C7 C 0.070214740 0.232067070 0.486854850 C8 C 0.014372090 0.173347820 0.461230230 C9 C -0.098534780 0.100777040 0.428355390 C10 C 0.266531770 0.210733180 0.566344250 C11 C 0.287361030 0.235674550 0.646782680 C12 C 0.330748360 0.178615050 0.694215040 C13 C 0.400983260 0.109109300 0.796171190 C14 C 0.259334470 0.117257680 0.444975040 C15 C 0.291808550 0.190789140 0.393239890 C16 C 0.338111690 0.183612320 0.321959510 C17 C 0.361872420 0.258442510 0.283680610 C18 C 0.170412360 0.129399510 0.447492800 C19 C 0.114612330 0.070593950 0.421830480 C20 C 0.036248710 0.093782090 0.429189540 C21 C 0.288357950 0.131351610 0.534377820 C22 C 0.331758190 0.074202300 0.581758600 C23 C 0.352625090 0.099049630 0.662174710 H1 H 0.202268100 0.324811410 0.528552690 H2 H 0.276861960 0.406388340 0.411678850 H3 H 0.053361860 0.293374060 0.511544500 H4 H 0.270507620 0.296984400 0.671465160 H5 H 0.368936360 0.461723380 0.268375620 H6 H -0.101715370 0.223716060 0.478716960 H7 H 0.355604810 0.231353910 0.815437310 H8 H 0.276288360 0.055600290 0.420143020 H9 H 0.354972130 0.122303790 0.297279460 H10 H 0.131472550 0.009287830 0.397144420 H11 H 0.348617540 0.012898750 0.557065480 H12 H 0.432387900 0.230950760 0.175444970 H13 H -0.038264380 -0.007057540 0.385787920 H14 H 0.419054920 0.000580390 0.722507260 O1 O 0.451243320 0.395274990 0.142783260 O2 O -0.166926430 0.082664150 0.419062140 O3 O 0.433740550 0.092700970 0.861316120 N1 N 0.373151720 0.398390570 0.263254310 N2 N -0.067089110 0.175766500 0.459993280 N3 N 0.360658140 0.182900300 0.774964240 N4 N 0.407325010 0.274102740 0.213204590 N5 N -0.032915890 0.051478800 0.409943020 N6 N 0.394831580 0.058612490 0.724914100 #END data_T2_00619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.5252 _cell_length_b 14.6186 _cell_length_c 25.5886 _cell_angle_alpha 90.0 _cell_angle_beta 54.231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254705660 0.878323510 0.819006900 C2 C 0.297618510 0.861741730 0.747834980 C3 C 0.346958550 0.925537000 0.698448390 C4 C 0.380584030 0.896960630 0.636612430 C5 C 0.449490590 0.884556290 0.527920290 C6 C 0.150211650 0.854968440 0.855955100 C7 C 0.075570830 0.913072080 0.897498000 C8 C -0.014809250 0.878797320 0.926615860 C9 C -0.174751780 0.855873560 0.985785800 C10 C 0.297171520 0.805857040 0.838101000 C11 C 0.346133660 0.822667330 0.864606250 C12 C 0.379393050 0.747090900 0.878677300 C13 C 0.447642850 0.647941260 0.910073280 C14 C 0.226739570 0.713960350 0.796881040 C15 C 0.282402100 0.772311510 0.735796400 C16 C 0.316006430 0.743624080 0.673960150 C17 C 0.365332300 0.807322500 0.624545830 C18 C 0.134995040 0.765537700 0.843916410 C19 C 0.044618500 0.731157290 0.873009360 C20 C -0.030061250 0.789159090 0.914549250 C21 C 0.281955050 0.716426210 0.826062270 C22 C 0.315181290 0.640753600 0.840117840 C23 C 0.364141380 0.657452930 0.866610760 H1 H 0.266525710 0.947788720 0.828355800 H2 H 0.358715060 0.994601060 0.707748670 H3 H 0.087326940 0.982138610 0.906794560 H4 H 0.357888970 0.891736850 0.873898640 H5 H 0.453969340 1.007078340 0.569081220 H6 H -0.117525700 0.980816030 0.988263260 H7 H 0.452290090 0.790458380 0.918932140 H8 H 0.214921160 0.644496970 0.787528130 H9 H 0.304259840 0.674552800 0.664664970 H10 H 0.032871470 0.662088440 0.863710560 H11 H 0.303432980 0.571687600 0.830815160 H12 H 0.409733080 0.747091200 0.534083010 H13 H -0.161762690 0.720828170 0.953266450 H14 H 0.408051980 0.530470970 0.883935220 O1 O 0.491754510 0.902456630 0.471228650 O2 O -0.258866050 0.867958900 1.021802380 O3 O 0.489558070 0.617938480 0.930732370 N1 N 0.431418870 0.941862000 0.577573750 N2 N -0.103149730 0.917301000 0.969663590 N3 N 0.429819260 0.739243180 0.904831300 N4 N 0.407594460 0.801840020 0.558724770 N5 N -0.126974260 0.777279160 0.950814310 N6 N 0.405994950 0.599221130 0.885982000 #END data_T2_00620 loop_ _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 12.4099 _cell_length_b 20.2417 _cell_length_c 20.6847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287617170 0.067851190 0.552467770 C2 C 0.282294020 0.011729300 0.601889750 C3 C 0.304385960 -0.054536790 0.589786860 C4 C 0.294940760 -0.098153000 0.641454650 C5 C 0.291255870 -0.188547090 0.708969460 C6 C 0.176437190 0.100480870 0.552841040 C7 C 0.109487580 0.108852190 0.499486100 C8 C 0.010988930 0.139896330 0.509893180 C9 C -0.157033370 0.187295910 0.501258760 C10 C 0.365771900 0.118924400 0.580259990 C11 C 0.458045580 0.142782970 0.549971620 C12 C 0.518812810 0.189312970 0.583452630 C13 C 0.644732980 0.265290050 0.617405070 C14 C 0.231519350 0.108177960 0.665923710 C15 C 0.251771200 0.033671260 0.663621200 C16 C 0.242298450 -0.009904100 0.715356920 C17 C 0.264347030 -0.076160050 0.703329630 C18 C 0.145914030 0.122422920 0.614572870 C19 C 0.047399460 0.153485220 0.625057540 C20 C -0.019605190 0.161889270 0.571768260 C21 C 0.335248880 0.140866440 0.641991910 C22 C 0.395957560 0.187415790 0.675542300 C23 C 0.488219200 0.211305910 0.645327480 H1 H 0.311324860 0.050805810 0.504518890 H2 H 0.327968230 -0.071478170 0.542111210 H3 H 0.133065830 0.091906270 0.451811280 H4 H 0.481618820 0.125831870 0.502297620 H5 H 0.332947480 -0.197071620 0.610807460 H6 H -0.077457210 0.147019620 0.420646620 H7 H 0.656563610 0.218407610 0.526984720 H8 H 0.207810240 0.125219040 0.713873800 H9 H 0.218734830 0.007046020 0.763032910 H10 H 0.023831850 0.170430910 0.672734320 H11 H 0.372384550 0.204356570 0.723219850 H12 H 0.244212990 -0.133283240 0.790270250 H13 H -0.166191390 0.210809520 0.600109060 H14 H 0.567827770 0.282197110 0.706447040 O1 O 0.297668630 -0.244538240 0.729168740 O2 O -0.241364780 0.207409940 0.479403810 O3 O 0.722727680 0.301165880 0.619075040 N1 N 0.310610030 -0.165990610 0.646310160 N2 N -0.073283640 0.155858990 0.468438160 N3 N 0.613286680 0.222649180 0.567896150 N4 N 0.262820210 -0.131635830 0.742963860 N5 N -0.121073880 0.190213420 0.565091940 N6 N 0.565496710 0.257003690 0.664550080 #END data_T2_00621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7674 _cell_length_b 12.5852 _cell_length_c 39.4684 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.958205850 0.122354490 0.356443900 C2 C 0.831382360 0.114591190 0.348306080 C3 C 0.781574740 0.133453370 0.316893290 C4 C 0.664211950 0.122118960 0.314667040 C5 C 0.477090820 0.114406200 0.297815830 C6 C 0.968640330 0.201541770 0.385682200 C7 C 1.034263170 0.293545480 0.385703620 C8 C 1.032364300 0.355359100 0.414919900 C9 C 1.058346070 0.482630510 0.456096620 C10 C 0.992432890 0.014162970 0.370859280 C11 C 1.078028760 -0.051407950 0.358408550 C12 C 1.096100750 -0.147209580 0.375147520 C13 C 1.158935530 -0.310833850 0.393295130 C14 C 0.838050930 0.068609220 0.408380010 C15 C 0.766006140 0.085348260 0.376564600 C16 C 0.648590520 0.073969390 0.374374840 C17 C 0.598683700 0.092807990 0.342991250 C18 C 0.903263610 0.172298810 0.413940900 C19 C 0.901277350 0.234060870 0.443185730 C20 C 0.966835830 0.326048390 0.443244180 C21 C 0.927056090 -0.015080180 0.399117990 C22 C 0.945043750 -0.110892000 0.415890380 C23 C 1.030572700 -0.176520550 0.403471670 H1 H 1.008983160 0.145069800 0.334493740 H2 H 0.832072110 0.156028130 0.295069360 H3 H 1.084753740 0.316124960 0.363878780 H4 H 1.128511630 -0.028822620 0.336582710 H5 H 0.607698240 0.155311950 0.263888180 H6 H 1.139848020 0.492416100 0.408795840 H7 H 1.231913570 -0.234001460 0.351296120 H8 H 0.787267080 0.045896080 0.430329060 H9 H 0.598106000 0.051374910 0.396199360 H10 H 0.850786200 0.211471070 0.465009370 H11 H 0.894545180 -0.133475700 0.437713150 H12 H 0.417639280 0.070298340 0.346039920 H13 H 0.949791220 0.407401840 0.490948030 H14 H 1.041856140 -0.319014060 0.433448370 O1 O 0.391849790 0.118239910 0.280689260 O2 O 1.090803850 0.560996720 0.471017360 O3 O 1.211714690 -0.393107720 0.395492550 N1 N 0.588761530 0.134568870 0.287846230 N2 N 1.086514060 0.449899500 0.423389080 N3 N 1.172654120 -0.229562040 0.369611390 N4 N 0.486401200 0.088782730 0.332090920 N5 N 0.984153120 0.404113800 0.467633730 N6 N 1.070293170 -0.275348110 0.413856060 #END data_T2_00622 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 12.6067 _cell_length_b 7.2884 _cell_length_c 62.5282 _cell_angle_alpha 90.0 _cell_angle_beta 27.8639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.824802430 0.938888090 0.340533360 C2 C 0.611157310 0.931443270 0.364741380 C3 C 0.505704420 1.080638940 0.373828450 C4 C 0.312079490 1.045131770 0.396298970 C5 C -0.006820770 1.060250110 0.431937560 C6 C 0.760499690 0.852089150 0.373428730 C7 C 0.780620980 0.934553190 0.389828410 C8 C 0.712621830 0.832289170 0.419608410 C9 C 0.625599660 0.724201790 0.468730000 C10 C 0.995556080 0.808373940 0.299698090 C11 C 1.213284920 0.854098390 0.254100720 C12 C 1.342931490 0.715092230 0.221868840 C13 C 1.620676150 0.539196150 0.156541860 C14 C 0.668015230 0.610228480 0.364331600 C15 C 0.525849650 0.752619100 0.377689980 C16 C 0.332176760 0.716886960 0.400167670 C17 C 0.226573490 0.865891890 0.409277640 C18 C 0.675191170 0.673263910 0.386377470 C19 C 0.607091170 0.570797530 0.416167930 C20 C 0.627115190 0.653049000 0.432587250 C21 C 0.910247630 0.629548560 0.312646790 C22 C 1.039755940 0.490344750 0.280440170 C23 C 1.257425850 0.535852690 0.234847450 H1 H 0.891057840 1.077790830 0.330476590 H2 H 0.571610150 1.218740390 0.363823350 H3 H 0.846509990 1.072659920 0.379826230 H4 H 1.279154440 0.992211310 0.244102030 H5 H 0.180831080 1.296043060 0.406396830 H6 H 0.759835840 0.988383100 0.440076520 H7 H 1.670787330 0.819026040 0.154272120 H8 H 0.601746190 0.471330450 0.374390300 H9 H 0.266313780 0.578773950 0.410163240 H10 H 0.541211790 0.432689670 0.426166380 H11 H 0.973857330 0.352242640 0.290442180 H12 H -0.067171880 0.776174310 0.444040390 H13 H 0.511837310 0.468512480 0.477719510 H14 H 1.422786000 0.299155940 0.191915830 O1 O -0.159318100 1.118089820 0.448034640 O2 O 0.601192090 0.713990380 0.492266240 O3 O 1.797650320 0.491558700 0.116881810 N1 N 0.168191340 1.159196490 0.410373910 N2 N 0.709753340 0.871425280 0.441882700 N3 N 1.561865200 0.712998590 0.174548410 N4 N 0.034624250 0.879209360 0.430647620 N5 N 0.576184750 0.591438450 0.462156680 N6 N 1.428296950 0.433011410 0.194822270 #END data_T2_00623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2435 _cell_length_b 12.6288 _cell_length_c 22.7704 _cell_angle_alpha 90.0 _cell_angle_beta 74.0253 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857466740 0.085415390 0.107180530 C2 C 0.729810450 0.008674800 0.106630960 C3 C 0.741890900 -0.081571900 0.070518960 C4 C 0.612061720 -0.141301130 0.076774120 C5 C 0.434393150 -0.264855610 0.069810630 C6 C 0.804395210 0.194872240 0.093140190 C7 C 0.879195390 0.261225050 0.045675270 C8 C 0.812105940 0.358132640 0.040580870 C9 C 0.750238280 0.523654810 0.012677390 C10 C 0.865560240 0.089843310 0.173335670 C11 C 0.991771690 0.067841030 0.193305070 C12 C 0.976102600 0.076362910 0.255660850 C13 C 1.009132580 0.078755350 0.352243120 C14 C 0.605009790 0.139738750 0.182575690 C15 C 0.592448510 0.038232310 0.147653590 C16 C 0.462478260 -0.021448180 0.153964420 C17 C 0.474380440 -0.111674960 0.117892150 C18 C 0.667032300 0.224429980 0.134163010 C19 C 0.599779680 0.321349230 0.129121570 C20 C 0.674424230 0.387759020 0.081698840 C21 C 0.728197260 0.119400950 0.214358590 C22 C 0.712357530 0.127965070 0.276750820 C23 C 0.838421670 0.105989030 0.296778810 H1 H 0.964159160 0.062454520 0.075315530 H2 H 0.847983720 -0.104399810 0.038841910 H3 H 0.985282360 0.238394040 0.013995190 H4 H 1.097851990 0.045006760 0.161621350 H5 H 0.659143310 -0.275927580 0.016525190 H6 H 0.948308220 0.445959910 -0.035776510 H7 H 1.185309250 0.038631720 0.275092520 H8 H 0.498312310 0.162695030 0.214438760 H9 H 0.356399040 0.001378290 0.185651570 H10 H 0.493694750 0.344172700 0.160805750 H11 H 0.606265930 0.150785880 0.308431350 H12 H 0.259811100 -0.189999660 0.135784150 H13 H 0.548977510 0.531889550 0.083483120 H14 H 0.785977640 0.124561970 0.394351410 O1 O 0.374294770 -0.341266870 0.054611950 O2 O 0.754102610 0.606889640 -0.014078200 O3 O 1.065381020 0.071878300 0.394227050 N1 N 0.584578240 -0.233776810 0.048485470 N2 N 0.855047990 0.441460310 -0.000442140 N3 N 1.076747120 0.060485680 0.290336210 N4 N 0.369509060 -0.187498340 0.112715160 N5 N 0.639978230 0.487738620 0.063787300 N6 N 0.861677280 0.106763880 0.354565840 #END data_T2_00624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5368 _cell_length_b 15.0624 _cell_length_c 29.5928 _cell_angle_alpha 90.0 _cell_angle_beta 39.6071 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136597820 0.634481460 0.830225530 C2 C 0.247350990 0.610977090 0.751365950 C3 C 0.287132090 0.525649220 0.723067880 C4 C 0.390303090 0.518209890 0.649585610 C5 C 0.553063400 0.470470000 0.533689500 C6 C 0.191687710 0.693706880 0.843630880 C7 C 0.184669520 0.677953730 0.892926970 C8 C 0.241018350 0.740110150 0.897059970 C9 C 0.317348970 0.820813740 0.924410620 C10 C 0.047836880 0.693545630 0.840721450 C11 C -0.080122330 0.677637970 0.887549390 C12 C -0.144739900 0.739634710 0.889209080 C13 C -0.291661070 0.820040980 0.911991710 C14 C 0.249336670 0.773084870 0.749855980 C15 C 0.308692100 0.686391470 0.707636900 C16 C 0.411908320 0.679051940 0.634117020 C17 C 0.451786810 0.593799540 0.605754870 C18 C 0.253029380 0.769121690 0.799901510 C19 C 0.309447210 0.831357940 0.803975050 C20 C 0.302502460 0.815699970 0.853229120 C21 C 0.109178510 0.768960470 0.796992030 C22 C 0.044654770 0.831041360 0.798598030 C23 C -0.083256410 0.815224230 0.845378470 H1 H 0.088954900 0.575902150 0.864189900 H2 H 0.239745760 0.467409120 0.756843430 H3 H 0.137291910 0.619710180 0.926698790 H4 H -0.127489700 0.619390450 0.921317020 H5 H 0.433469650 0.380564570 0.618914760 H6 H 0.217660870 0.701309700 0.976625950 H7 H -0.339868500 0.700588990 0.965241580 H8 H 0.296986410 0.831660690 0.715887820 H9 H 0.459271000 0.737297800 0.600347520 H10 H 0.356818450 0.889600430 0.770201920 H11 H 0.092036200 0.889280230 0.764820890 H12 H 0.611797890 0.599805380 0.491787560 H13 H 0.395986920 0.920551830 0.849500010 H14 H -0.161540810 0.919830970 0.838115430 O1 O 0.625968180 0.423234980 0.481790200 O2 O 0.342504200 0.844518010 0.951625970 O3 O -0.389766620 0.843564670 0.936666230 N1 N 0.453299470 0.444950780 0.604752000 N2 N 0.251451060 0.744964820 0.939342870 N3 N -0.270060560 0.744304860 0.928710150 N4 N 0.549341890 0.563027930 0.536284900 N5 N 0.347494280 0.863041750 0.870875450 N6 N -0.174017510 0.862381920 0.860242680 #END data_T2_00625 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 12.7523 _cell_length_b 13.9653 _cell_length_c 15.5699 _cell_angle_alpha 90.0 _cell_angle_beta 60.2175 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657651130 0.713455350 0.556345890 C2 C 0.705417930 0.623761980 0.491890010 C3 C 0.668825020 0.530099280 0.522773620 C4 C 0.723416300 0.458087500 0.452547480 C5 C 0.784378980 0.315720480 0.367085450 C6 C 0.768032850 0.763785710 0.549620450 C7 C 0.784112500 0.787880000 0.629059020 C8 C 0.891381240 0.833660200 0.607396670 C9 C 1.049547770 0.908689880 0.611561510 C10 C 0.610423380 0.779193640 0.504506170 C11 C 0.493965780 0.816210810 0.545997150 C12 C 0.468662600 0.874909100 0.486376260 C13 C 0.382154380 0.973775500 0.420483020 C14 C 0.819870500 0.752017540 0.376453460 C15 C 0.793681590 0.644743890 0.394010380 C16 C 0.848365110 0.572779030 0.323673360 C17 C 0.811885110 0.479118140 0.354440270 C18 C 0.856297210 0.784767670 0.451740220 C19 C 0.963654480 0.830560010 0.429956630 C20 C 0.979850510 0.854690840 0.509289320 C21 C 0.698687660 0.800175610 0.406625810 C22 C 0.673506930 0.858890620 0.346895940 C23 C 0.557131160 0.895939760 0.388269270 H1 H 0.589094070 0.697154650 0.632372720 H2 H 0.600649620 0.513901040 0.598365900 H3 H 0.715941520 0.771675230 0.704650920 H4 H 0.425800130 0.799998570 0.621588770 H5 H 0.652224650 0.320459880 0.517752530 H6 H 0.894981520 0.863333580 0.741571650 H7 H 0.283984030 0.922895700 0.566632910 H8 H 0.888429830 0.768311870 0.300425610 H9 H 0.916523200 0.588989150 0.248078900 H10 H 1.031816940 0.846763740 0.354361790 H11 H 0.741675060 0.875087340 0.271300870 H12 H 0.908820540 0.381457140 0.233201510 H13 H 1.151576860 0.924333080 0.457020880 H14 H 0.540580870 0.983894710 0.282082390 O1 O 0.793616710 0.231293860 0.346979350 O2 O 1.112455220 0.944332800 0.640951510 O3 O 0.309948400 1.022552280 0.411177640 N1 N 0.708717770 0.359206970 0.457976430 N2 N 0.935796970 0.866991060 0.667332610 N3 N 0.364292710 0.922728430 0.503708460 N4 N 0.846913110 0.392058580 0.304725080 N5 N 1.073992790 0.899842170 0.514081200 N6 N 0.502488390 0.955579610 0.350456840 #END data_T2_00626 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 34.7615 _cell_length_b 12.5511 _cell_length_c 10.0495 _cell_angle_alpha 90.0 _cell_angle_beta 134.0331 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117954640 0.957898110 0.896535130 C2 C 0.117910360 0.954898500 0.744260980 C3 C 0.074625070 0.978565050 0.558222200 C4 C 0.082726200 0.971145220 0.441054740 C5 C 0.075237830 0.971002020 0.194720700 C6 C 0.135486840 0.847023430 0.984442850 C7 C 0.106980590 0.779951310 1.000388820 C8 C 0.129867830 0.681780300 1.085269130 C9 C 0.149670010 0.514166070 1.211836620 C10 C 0.162999640 1.033971490 1.044761850 C11 C 0.157623210 1.124116380 1.111370180 C12 C 0.203644180 1.183204600 1.246910950 C13 C 0.266141220 1.305829480 1.466968680 C14 C 0.209393680 0.902601260 1.019149600 C15 C 0.167662480 0.924811480 0.810975990 C16 C 0.175827450 0.917364030 0.693928930 C17 C 0.132593990 0.940988300 0.507924780 C18 C 0.185239250 0.816936060 1.051158120 C19 C 0.208184010 0.718749690 1.136096620 C20 C 0.179735680 0.651622990 1.152139160 C21 C 0.212752110 1.003884280 1.111477160 C22 C 0.258826030 1.062914870 1.247077310 C23 C 0.253511880 1.153047810 1.313780960 H1 H 0.079309230 0.981267360 0.844708800 H2 H 0.036203630 1.001810500 0.506710740 H3 H 0.068557200 0.803192940 0.948864640 H4 H 0.119197470 1.147353220 1.059831370 H5 H 0.010392530 1.011294140 0.162230110 H6 H 0.078537940 0.593064680 1.093419260 H7 H 0.185162650 1.317836770 1.326949560 H8 H 0.248037490 0.879230740 1.070963930 H9 H 0.214253900 0.894136750 0.745465450 H10 H 0.246608520 0.695518620 1.187620710 H11 H 0.297248340 1.039678610 1.298587530 H12 H 0.155029440 0.923826630 0.356180150 H13 H 0.223175460 0.505597410 1.287373510 H14 H 0.329799880 1.230367860 1.520902660 O1 O 0.057333270 0.979250010 0.040223150 O2 O 0.146840850 0.429938950 1.263298430 O3 O 0.286883280 1.381884020 1.570004640 N1 N 0.048996160 0.988712560 0.252131420 N2 N 0.112734860 0.597500050 1.123128800 N3 N 0.212472460 1.275418920 1.341609780 N4 N 0.126893670 0.941605090 0.356587900 N5 N 0.190632240 0.550392170 1.227584300 N6 N 0.290369980 1.228311320 1.446065520 #END data_T2_00627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5466 _cell_length_b 17.217 _cell_length_c 17.8341 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153872510 0.965940830 0.570910510 C2 C 0.202227880 0.937524040 0.641964470 C3 C 0.168766080 0.882052880 0.691738170 C4 C 0.223392650 0.864073310 0.753369520 C5 C 0.285744740 0.814530320 0.861953010 C6 C 0.145464110 1.054129280 0.578770300 C7 C 0.064257550 1.096731050 0.575404910 C8 C 0.071132810 1.176845400 0.583876940 C9 C 0.045360730 1.308332970 0.594342920 C10 C 0.221110710 0.951785320 0.506394080 C11 C 0.203524000 0.908305960 0.442187310 C12 C 0.274036030 0.902312730 0.389807230 C13 C 0.365713330 0.874877500 0.287967660 C14 C 0.310603900 1.032655060 0.591975400 C15 C 0.287505590 0.973823370 0.653425750 C16 C 0.342232320 0.955890450 0.715052130 C17 C 0.308868650 0.900456980 0.764857460 C18 C 0.230742300 1.090428890 0.590231750 C19 C 0.237725640 1.170569310 0.598719250 C20 C 0.156608870 1.213229310 0.595365050 C21 C 0.306389050 0.988084860 0.517855510 C22 C 0.376991040 0.982143950 0.465501550 C23 C 0.359511850 0.938696320 0.401295090 H1 H 0.087633660 0.937744740 0.562010460 H2 H 0.102908520 0.854015810 0.682879160 H3 H -0.001601010 1.068693680 0.566551760 H4 H 0.137664070 0.880268460 0.433340980 H5 H 0.157266580 0.777378370 0.821589190 H6 H -0.062804390 1.229456410 0.576583680 H7 H 0.230482460 0.832616320 0.296112510 H8 H 0.376842800 1.060849440 0.600880360 H9 H 0.408096340 0.983921580 0.723896790 H10 H 0.303588650 1.198600170 0.607569660 H11 H 0.442852590 1.010175100 0.474358630 H12 H 0.405181880 0.882905880 0.854909120 H13 H 0.185110960 1.334984670 0.609901960 H14 H 0.478397240 0.938145330 0.329431680 O1 O 0.296576480 0.777124800 0.918744290 O2 O 0.007529390 1.370900090 0.596936670 O3 O 0.392745020 0.849669600 0.228562770 N1 N 0.211302170 0.812651860 0.812676050 N2 N 0.005449390 1.235518340 0.583512210 N3 N 0.279774190 0.864342040 0.321154110 N4 N 0.344822540 0.869486070 0.830621090 N5 N 0.138969710 1.292352590 0.601457750 N6 N 0.413294770 0.921176190 0.339099520 #END data_T2_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 20.275 _cell_length_b 10.3378 _cell_length_c 24.7581 _cell_angle_alpha 90.0 _cell_angle_beta 82.9947 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197644520 0.291657120 0.775280860 C2 C 0.185913000 0.377425780 0.727016610 C3 C 0.221931790 0.373863700 0.675452980 C4 C 0.203422150 0.460217250 0.636916350 C5 C 0.193077380 0.580357470 0.560104880 C6 C 0.209025390 0.383599610 0.821663260 C7 C 0.264488570 0.385244000 0.849699000 C8 C 0.265422230 0.476795180 0.890782490 C9 C 0.290955760 0.606510780 0.960914120 C10 C 0.131635700 0.223311100 0.793025420 C11 C 0.122021420 0.090178820 0.796959490 C12 C 0.057861920 0.046921190 0.813930550 C13 C -0.036740590 -0.072164400 0.839557390 C14 C 0.100614770 0.451603980 0.798477470 C15 C 0.133118980 0.464452880 0.739637990 C16 C 0.114541750 0.550888580 0.701126410 C17 C 0.150505360 0.547446650 0.649567040 C18 C 0.156231100 0.470627440 0.834284710 C19 C 0.157097410 0.562270830 0.875372600 C20 C 0.212505470 0.564025060 0.903433250 C21 C 0.078841300 0.310338870 0.805646840 C22 C 0.014630940 0.267204790 0.822633030 C23 C 0.004945220 0.134150330 0.826581230 H1 H 0.238652620 0.224061750 0.765475770 H2 H 0.262700560 0.306641010 0.665706900 H3 H 0.305259820 0.318028210 0.839950250 H4 H 0.162795720 0.022971170 0.787207760 H5 H 0.266103110 0.436217790 0.560920970 H6 H 0.355707780 0.460152050 0.927866440 H7 H 0.055703380 -0.161164570 0.816751060 H8 H 0.059608100 0.519204070 0.808279470 H9 H 0.073763960 0.618089660 0.710875160 H10 H 0.116322070 0.629478680 0.885118740 H11 H -0.026141330 0.334420990 0.832376490 H12 H 0.112622890 0.689218960 0.597613060 H13 H 0.202227060 0.713151840 0.964559660 H14 H -0.097776670 0.091836870 0.853444330 O1 O 0.201975710 0.622617230 0.514193960 O2 O 0.319661670 0.654042850 0.996156810 O3 O -0.074374410 -0.162012940 0.850207160 N1 N 0.228088900 0.482230840 0.582802330 N2 N 0.311908190 0.504631150 0.926032770 N3 N 0.031294060 -0.076535160 0.822113960 N4 N 0.145428610 0.618490100 0.602563740 N5 N 0.229248090 0.640891090 0.945794000 N6 N -0.051366240 0.059724630 0.841875170 #END data_T2_00629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5994 _cell_length_b 20.5812 _cell_length_c 14.7404 _cell_angle_alpha 90.0 _cell_angle_beta 132.3904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459757630 0.106367670 0.685868460 C2 C 0.456152780 0.123790040 0.784648260 C3 C 0.348197950 0.158528730 0.766229880 C4 C 0.364880260 0.169389490 0.868398040 C5 C 0.341264140 0.199873100 1.004321030 C6 C 0.600830020 0.133844890 0.730199520 C7 C 0.614558430 0.177048860 0.665993780 C8 C 0.752951280 0.196369420 0.722360580 C9 C 0.953948020 0.242457250 0.773746310 C10 C 0.473937700 0.032393300 0.689456720 C11 C 0.380937820 -0.009708980 0.591006540 C12 C 0.412568930 -0.075714600 0.613122880 C13 C 0.416523120 -0.187104040 0.601298710 C14 C 0.681525890 0.063863520 0.900396530 C15 C 0.576817170 0.100663400 0.901373100 C16 C 0.593645280 0.111486160 1.003663870 C17 C 0.485825110 0.146209070 0.985394260 C18 C 0.721495260 0.110718210 0.846925160 C19 C 0.860008200 0.130005820 0.903430370 C20 C 0.873896580 0.173189130 0.839357130 C21 C 0.594602890 0.009266510 0.806182440 C22 C 0.626386410 -0.056751650 0.828441820 C23 C 0.533513510 -0.098895020 0.730118800 H1 H 0.366031350 0.124332470 0.595205010 H2 H 0.255004370 0.176382960 0.676077420 H3 H 0.521364450 0.194907180 0.575845420 H4 H 0.287743630 0.008154270 0.500862850 H5 H 0.185250480 0.223791310 0.816806660 H6 H 0.746164640 0.262771820 0.605709400 H7 H 0.254137900 -0.130486050 0.447845570 H8 H 0.775250020 0.045901440 0.991063560 H9 H 0.686831510 0.093618680 1.093806930 H10 H 0.953194100 0.112142390 0.993577430 H11 H 0.719572730 -0.074610140 0.918593550 H12 H 0.536040000 0.156558760 1.156143670 H13 H 1.096955180 0.195538370 0.945045360 H14 H 0.604929440 -0.197718530 0.787182170 O1 O 0.294827590 0.223107470 1.047077630 O2 O 1.031552190 0.274299490 0.769809130 O3 O 0.385298400 -0.242217420 0.562470270 N1 N 0.279747500 0.201484830 0.882599060 N2 N 0.804417600 0.237953990 0.685149400 N3 N 0.344210340 -0.129889840 0.537477140 N4 N 0.468673040 0.165275110 1.065356510 N5 N 0.993343290 0.201744640 0.867907270 N6 N 0.533135990 -0.166099440 0.720235100 #END data_T2_00630 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 24.0346 _cell_length_b 7.4469 _cell_length_c 15.2613 _cell_angle_alpha 90.0 _cell_angle_beta 81.545 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073437530 0.555018560 0.162510370 C2 C 0.113212570 0.571165020 0.231692740 C3 C 0.149707660 0.438608340 0.253256010 C4 C 0.182602120 0.479692570 0.318316550 C5 C 0.244878630 0.479689470 0.419419020 C6 C 0.014456600 0.595032820 0.211153680 C7 C -0.032107710 0.482537920 0.215454040 C8 C -0.082290890 0.543700990 0.263239100 C9 C -0.173334540 0.580762130 0.332446320 C10 C 0.088259900 0.710162180 0.097577430 C11 C 0.103774860 0.694467110 0.006384260 C12 C 0.115690570 0.852449450 -0.041345440 C13 C 0.139259190 1.068198690 -0.148418110 C14 C 0.067021550 0.863997670 0.239871570 C15 C 0.109721580 0.739281000 0.273784900 C16 C 0.142606600 0.780578480 0.338877240 C17 C 0.179103050 0.648199410 0.360506570 C18 C 0.010965540 0.763149760 0.253246260 C19 C -0.039208750 0.824511560 0.301076260 C20 C -0.085790080 0.712207980 0.305429410 C21 C 0.084768930 0.878279320 0.139669940 C22 C 0.096673740 1.036438760 0.092006100 C23 C 0.112191510 1.020955990 0.000844420 H1 H 0.076150060 0.424433370 0.129817740 H2 H 0.152405240 0.308779810 0.220739210 H3 H -0.029409290 0.352703260 0.182943150 H4 H 0.106474050 0.564625100 -0.026119660 H5 H 0.235195910 0.254741100 0.339793310 H6 H -0.147680500 0.347281350 0.260161720 H7 H 0.138509860 0.793517860 -0.180058230 H8 H 0.064310890 0.994578270 0.272568590 H9 H 0.139912280 0.910424520 0.371376990 H10 H -0.041902290 0.954351560 0.333581830 H11 H 0.093980660 1.166271680 0.124518660 H12 H 0.225047180 0.743479610 0.462161820 H13 H -0.157829910 0.836021600 0.382528850 H14 H 0.128359940 1.282257010 -0.057689880 O1 O 0.280236040 0.433160550 0.463601650 O2 O -0.222648200 0.554715720 0.359001750 O3 O 0.153250240 1.140813220 -0.219194230 N1 N 0.222524840 0.381103330 0.355107830 N2 N -0.135610460 0.467653220 0.280632390 N3 N 0.132069290 0.885057900 -0.131144230 N4 N 0.217059020 0.644324590 0.421011970 N5 N -0.141076260 0.730874070 0.346537080 N6 N 0.126603600 1.148279200 -0.065239670 #END data_T2_00631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 58.4493 _cell_length_b 15.5341 _cell_length_c 10.4446 _cell_angle_alpha 90.0 _cell_angle_beta 133.8357 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323580630 0.330971220 0.639049860 C2 C 0.307757190 0.417630150 0.605252530 C3 C 0.282746810 0.453600150 0.439748650 C4 C 0.271632610 0.533421870 0.437102440 C5 C 0.245056050 0.661609200 0.361108870 C6 C 0.358884260 0.349971870 0.757368690 C7 C 0.376874610 0.329048360 0.719792950 C8 C 0.408770810 0.351955860 0.845113610 C9 C 0.461569900 0.375095070 1.005290240 C10 C 0.321009580 0.278636070 0.752710200 C11 C 0.307141800 0.197747190 0.711182750 C12 C 0.307169660 0.160678800 0.832541160 C13 C 0.301151280 0.073129760 0.985400450 C14 C 0.348310200 0.408960010 0.928850290 C15 C 0.321212600 0.460063790 0.762933420 C16 C 0.310116840 0.539916010 0.760492310 C17 C 0.285119270 0.575954160 0.595149850 C18 C 0.372339780 0.392405880 0.915050530 C19 C 0.404244900 0.415365250 1.040539790 C20 C 0.422257570 0.394488390 1.003161350 C21 C 0.334465060 0.321070060 0.910392100 C22 C 0.334512000 0.284063630 1.031927870 C23 C 0.320656300 0.203210930 0.990588280 H1 H 0.313128760 0.298013680 0.516569250 H2 H 0.272354340 0.420820820 0.317975680 H3 H 0.366481700 0.296275040 0.598013830 H4 H 0.296748470 0.164980820 0.589396570 H5 H 0.233177400 0.575283930 0.167637960 H6 H 0.431396990 0.312971510 0.757395750 H7 H 0.284528150 0.036538380 0.739162610 H8 H 0.358761090 0.441922610 1.051324630 H9 H 0.320507670 0.572680810 0.882275250 H10 H 0.414635300 0.448135930 1.162316720 H11 H 0.344902150 0.316841150 1.153698420 H12 H 0.272294240 0.698645190 0.626039890 H13 H 0.470514220 0.436331110 1.215800070 H14 H 0.323645640 0.159898900 1.197566730 O1 O 0.226655670 0.720654530 0.275503360 O2 O 0.487004770 0.376115250 1.050121040 O3 O 0.294098940 0.013045280 1.026160690 N1 N 0.247577860 0.586485920 0.298415470 N2 N 0.432988700 0.341133730 0.850055100 N3 N 0.295619300 0.082551930 0.833026240 N4 N 0.268645130 0.652924720 0.545298270 N5 N 0.454055950 0.407573070 1.096937530 N6 N 0.316686510 0.148991190 1.079908900 #END data_T2_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 25.5287 _cell_length_b 13.7176 _cell_length_c 23.6723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380555390 0.272751260 0.092145570 C2 C 0.349647220 0.315222610 0.141732530 C3 C 0.322443130 0.262007200 0.182291160 C4 C 0.296685420 0.314456550 0.224224050 C5 C 0.248503820 0.365125230 0.301012270 C6 C 0.357546060 0.318809590 0.038782310 C7 C 0.336977660 0.268611120 -0.007244400 C8 C 0.317863360 0.324079580 -0.051917130 C9 C 0.281950210 0.380317280 -0.134961830 C10 C 0.436253070 0.312785150 0.097586920 C11 C 0.481862200 0.257520850 0.101029100 C12 C 0.528940200 0.307921190 0.105842170 C13 C 0.615190420 0.354805490 0.114131320 C14 C 0.383148320 0.460752930 0.094576610 C15 C 0.351058130 0.417514520 0.143055200 C16 C 0.325313010 0.470082550 0.184981770 C17 C 0.298099620 0.416986250 0.225549840 C18 C 0.358956890 0.421102160 0.040104970 C19 C 0.339847500 0.476688650 -0.004553660 C20 C 0.319277410 0.426609510 -0.050591430 C21 C 0.437663940 0.415077760 0.098909650 C22 C 0.484731970 0.465597240 0.103719700 C23 C 0.530354440 0.410450670 0.107167930 H1 H 0.379458110 0.193296760 0.091119430 H2 H 0.321359240 0.183006000 0.181269920 H3 H 0.335889930 0.189610050 -0.008263970 H4 H 0.480769920 0.178519850 0.100011290 H5 H 0.257721750 0.216573610 0.281543670 H6 H 0.288347070 0.230481720 -0.117594030 H7 H 0.593421650 0.207125730 0.110463300 H8 H 0.384242820 0.540207480 0.095605270 H9 H 0.326408270 0.549083160 0.186003910 H10 H 0.340939000 0.555689400 -0.003529900 H11 H 0.485818910 0.544598200 0.104744910 H12 H 0.261823350 0.513951680 0.285389030 H13 H 0.292449580 0.527859940 -0.113749590 H14 H 0.597523350 0.504504080 0.114307410 O1 O 0.221505980 0.364796070 0.343051260 O2 O 0.261736230 0.383063440 -0.181192400 O3 O 0.662429310 0.352386470 0.118352780 N1 N 0.266561810 0.285278800 0.270147860 N2 N 0.295201350 0.298288600 -0.103196490 N3 N 0.580563420 0.276442360 0.110106050 N4 N 0.268770920 0.445438440 0.272218830 N5 N 0.297410120 0.458448330 -0.101125420 N6 N 0.582772350 0.436602210 0.112177210 #END data_T2_00633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.7033 _cell_length_b 12.6197 _cell_length_c 25.6792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948779360 0.159921140 0.579406140 C2 C 0.857129510 0.169697290 0.613072340 C3 C 0.761651160 0.152970110 0.596521950 C4 C 0.688025450 0.165856530 0.633280920 C5 C 0.542591780 0.176732450 0.677846930 C6 C 1.001211690 0.266649760 0.583231830 C7 C 1.026903670 0.331475480 0.541583660 C8 C 1.074484090 0.425924660 0.553240320 C9 C 1.152748010 0.587313540 0.551478760 C10 C 1.014617920 0.079423020 0.606776260 C11 C 1.051548700 -0.013200050 0.584932270 C12 C 1.110362510 -0.076241330 0.616398810 C13 C 1.209353820 -0.205517940 0.651199300 C14 C 0.987701060 0.212594650 0.674253200 C15 C 0.878307020 0.198356940 0.664678720 C16 C 0.804728810 0.211267680 0.701496200 C17 C 0.709252170 0.194582740 0.685007280 C18 C 1.022389280 0.295309740 0.634838530 C19 C 1.069981570 0.389773620 0.646559030 C20 C 1.095710790 0.454651260 0.604966750 C21 C 1.035795490 0.108082850 0.658383020 C22 C 1.094626410 0.045097990 0.689907030 C23 C 1.131589240 -0.047515230 0.668125060 H1 H 0.932326670 0.137660830 0.539321520 H2 H 0.745301870 0.130826620 0.556666440 H3 H 1.010547760 0.309336260 0.501728340 H4 H 1.035185230 -0.035333940 0.545077100 H5 H 0.547776270 0.135876440 0.598522440 H6 H 1.106384670 0.511758850 0.482831720 H7 H 1.158183010 -0.214080810 0.574129160 H8 H 1.004147260 0.234856700 0.714338370 H9 H 0.821090000 0.233392200 0.741352870 H10 H 1.086336310 0.411902410 0.686415890 H11 H 1.110974030 0.067232470 0.729764000 H12 H 0.609342190 0.219194390 0.748550020 H13 H 1.167952870 0.595076370 0.632859180 H14 H 1.219750730 -0.130761620 0.724156490 O1 O 0.456417520 0.174806470 0.688175330 O2 O 1.190123070 0.668496720 0.536222960 O3 O 1.258145050 -0.284849650 0.656137870 N1 N 0.587165200 0.155653060 0.630118570 N2 N 1.109667150 0.507255610 0.521903650 N3 N 1.158143130 -0.171663740 0.607296240 N4 N 0.620323090 0.200525670 0.710919300 N5 N 1.142824530 0.552128670 0.602704410 N6 N 1.191300580 -0.126790960 0.688097120 #END data_T2_00634 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 27.7157 _cell_length_b 8.3762 _cell_length_c 12.5697 _cell_angle_alpha 90.0 _cell_angle_beta 108.7486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400129840 0.783717160 0.746507940 C2 C 0.373390420 0.779567020 0.835655010 C3 C 0.368942710 0.647014900 0.898618540 C4 C 0.343070980 0.667809260 0.975883000 C5 C 0.304664880 0.639223720 1.112228060 C6 C 0.360469590 0.843191410 0.638512400 C7 C 0.345148380 0.764139880 0.535668000 C8 C 0.308405620 0.838457880 0.447088270 C9 C 0.249944160 0.908658340 0.277366280 C10 C 0.440478920 0.915002590 0.782750710 C11 C 0.492435040 0.896318190 0.801232740 C12 C 0.522985930 1.031012380 0.834017790 C13 C 0.588721110 1.212640680 0.888291830 C14 C 0.362025880 1.056588620 0.771932690 C15 C 0.352658070 0.928036800 0.849488550 C16 C 0.326770290 0.949022030 0.926757980 C17 C 0.322290450 0.816624200 0.989748770 C18 C 0.339737030 0.991662040 0.652345940 C19 C 0.302975510 1.066150070 0.563807920 C20 C 0.287624900 0.987273000 0.460953850 C21 C 0.419746410 1.063473370 0.796584430 C22 C 0.450262300 1.198326640 0.829372250 C23 C 0.502205480 1.179827060 0.847883520 H1 H 0.416232600 0.668391860 0.735764720 H2 H 0.384959550 0.532357770 0.887937480 H3 H 0.361162210 0.649476900 0.524988770 H4 H 0.508445240 0.781648260 0.790555160 H5 H 0.341258690 0.447151010 1.062292170 H6 H 0.291165730 0.693826760 0.297971540 H7 H 0.601312430 0.972107500 0.857295710 H8 H 0.345921180 1.171909000 0.782679720 H9 H 0.310763530 1.063693480 0.937445100 H10 H 0.286965760 1.180815780 0.574496760 H11 H 0.434248860 1.312985800 0.840062190 H12 H 0.280986540 0.878774980 1.102508620 H13 H 0.230894160 1.125452600 0.338186570 H14 H 0.541040080 1.403732560 0.897509790 O1 O 0.289193720 0.582347830 1.183693950 O2 O 0.223404520 0.906349380 0.179806370 O3 O 0.630761190 1.271845880 0.914454320 N1 N 0.331878240 0.563357940 1.050691800 N2 N 0.285016550 0.794084320 0.335761090 N3 N 0.575119440 1.054393390 0.858907790 N4 N 0.299417420 0.795818880 1.072351240 N5 N 0.252555410 1.026544860 0.357420610 N6 N 0.542658420 1.286854300 0.880567550 #END data_T2_00635 loop_ _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 18.4124 _cell_length_b 17.7036 _cell_length_c 15.0978 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755888270 0.267023770 0.109573060 C2 C 0.676297210 0.244158730 0.120750710 C3 C 0.621821610 0.252424840 0.057583150 C4 C 0.552536630 0.228001780 0.080624530 C5 C 0.431120990 0.197212490 0.085516500 C6 C 0.772776600 0.321351130 0.185619770 C7 C 0.799436620 0.394546650 0.177011510 C8 C 0.811312160 0.435061690 0.254624810 C9 C 0.839688540 0.524110310 0.360226640 C10 C 0.800598430 0.195773810 0.127240020 C11 C 0.850629280 0.163361680 0.069529500 C12 C 0.885875960 0.098240870 0.098024980 C13 C 0.957382440 -0.007673320 0.112973710 C14 C 0.729570490 0.208854680 0.262962840 C15 C 0.661977830 0.212508840 0.204210280 C16 C 0.592693870 0.188044750 0.227350960 C17 C 0.538183930 0.196278270 0.164278090 C18 C 0.758457060 0.289701130 0.269079890 C19 C 0.770308450 0.330165870 0.346781040 C20 C 0.796959360 0.403338320 0.338278630 C21 C 0.786278870 0.164123690 0.210700150 C22 C 0.821501290 0.098981400 0.239298160 C23 C 0.871523330 0.066517400 0.181678350 H1 H 0.767008320 0.291607930 0.044745980 H2 H 0.632886110 0.276862470 -0.006875010 H3 H 0.810495860 0.418986660 0.112553220 H4 H 0.861682470 0.187804690 0.005071170 H5 H 0.478266640 0.246658110 -0.027285360 H6 H 0.852318300 0.545930860 0.224212590 H7 H 0.960049420 0.059079240 -0.002153690 H8 H 0.718445510 0.184271190 0.327788990 H9 H 0.581639940 0.163595260 0.291805640 H10 H 0.759249350 0.305718730 0.411235620 H11 H 0.810436410 0.074537490 0.303753040 H12 H 0.436637760 0.154647070 0.215344150 H13 H 0.810691100 0.453919630 0.466842600 H14 H 0.918421690 -0.032930950 0.240476800 O1 O 0.368034320 0.188968800 0.065119860 O2 O 0.859334650 0.582040150 0.395446150 O3 O 1.000824180 -0.057410760 0.098124830 N1 N 0.487100480 0.227833120 0.034650760 N2 N 0.836973230 0.507772580 0.269898070 N3 N 0.937759440 0.052394590 0.058170630 N4 N 0.464680460 0.178278430 0.165324340 N5 N 0.814552770 0.458218130 0.400571730 N6 N 0.915339030 0.002839860 0.188844300 #END data_T2_00636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 25.4104 _cell_length_b 18.2456 _cell_length_c 7.9538 _cell_angle_alpha 115.8481 _cell_angle_beta 113.6138 _cell_angle_gamma 23.832 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840397000 0.910171300 0.631656540 C2 C 0.770146460 0.947783490 0.447720910 C3 C 0.711292440 0.947562440 0.400408480 C4 C 0.652128930 0.985240660 0.225521490 C5 C 0.543090570 1.038195970 -0.041577800 C6 C 0.977799300 0.749726670 0.578883020 C7 C 1.093597640 0.582912050 0.641864580 C8 C 1.209121050 0.453974220 0.577310740 C9 C 1.422463680 0.199455010 0.513856980 C10 C 0.772862300 1.079154420 0.713202050 C11 C 0.716294460 1.189379750 0.889091990 C12 C 0.659400870 1.337555910 0.937466550 C13 C 0.554525910 1.594481450 1.082426960 C14 C 0.839855580 0.977623610 0.404736040 C15 C 0.769851930 0.984484440 0.324253520 C16 C 0.710693190 1.022217080 0.149259010 C17 C 0.651833630 1.022027050 0.101767050 C18 C 0.977504890 0.786427600 0.455414640 C19 C 1.092998220 0.657567540 0.390712220 C20 C 1.208826080 0.490760110 0.453555760 C21 C 0.772567680 1.115855650 0.589733640 C22 C 0.715695350 1.264034400 0.637940970 C23 C 0.659105550 1.374342290 0.813712480 H1 H 0.840624600 0.881663160 0.727554180 H2 H 0.711513380 0.919233530 0.495777610 H3 H 1.093819030 0.554576730 0.737222240 H4 H 0.716516880 1.161036300 0.984436410 H5 H 0.568616200 0.976883520 0.185193990 H6 H 1.373684070 0.209022340 0.693711260 H7 H 0.579067820 1.486177960 1.214206050 H8 H 0.839625600 1.006129870 0.308828680 H9 H 0.710458570 1.050577470 0.053917500 H10 H 1.092764120 0.685921550 0.295359480 H11 H 0.715462920 1.292379720 0.542575150 H12 H 0.567759740 1.083578800 -0.173744920 H13 H 1.372828610 0.315718070 0.334775460 H14 H 0.578213890 1.592870920 0.855268480 O1 O 0.482957240 1.057282820 -0.154908070 O2 O 1.540360200 0.048757570 0.513013350 O3 O 0.496671980 1.726226000 1.196636070 N1 N 0.585982700 0.995937120 0.135508540 N2 N 1.339031890 0.277679810 0.611147050 N3 N 0.595799410 1.472271650 1.098030370 N4 N 0.585521390 1.053400490 -0.057805750 N5 N 1.338570720 0.335142520 0.417831710 N6 N 0.595337910 1.529734980 0.904715100 #END data_T2_00637 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 21.1636 _cell_length_b 7.2372 _cell_length_c 29.8969 _cell_angle_alpha 90.0 _cell_angle_beta 148.5949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.896537480 0.398197400 0.571246470 C2 C 0.987297170 0.258311590 0.644800650 C3 C 1.102763030 0.298426360 0.730649050 C4 C 1.171729140 0.151101120 0.788008880 C5 C 1.319332730 -0.038977600 0.906313790 C6 C 0.864581910 0.331411280 0.504847730 C7 C 0.876853230 0.432998380 0.472995060 C8 C 0.842588520 0.347163190 0.412621700 C9 C 0.799663460 0.270578570 0.313642360 C10 C 0.781111350 0.376833300 0.529405790 C11 C 0.723226370 0.516594540 0.518234900 C12 C 0.618796250 0.468940010 0.478555870 C13 C 0.446378960 0.462817930 0.417774410 C14 C 0.813752920 0.064727520 0.520527370 C15 C 0.942253790 0.076870430 0.617204190 C16 C 1.011139080 -0.070649310 0.674514390 C17 C 1.126581050 -0.030761870 0.760348300 C18 C 0.819538370 0.149968880 0.477251120 C19 C 0.785228520 0.063918700 0.416859990 C20 C 0.797440510 0.165299710 0.384961040 C21 C 0.736067740 0.195390770 0.501809210 C22 C 0.631602180 0.147516930 0.462100040 C23 C 0.573648180 0.287077450 0.450895320 H1 H 0.931528440 0.539128340 0.592684370 H2 H 1.137540060 0.438560800 0.751958540 H3 H 0.911639120 0.573127740 0.494309300 H4 H 0.758022530 0.656718150 0.539554500 H5 H 1.345581780 0.247613690 0.915971360 H6 H 0.869811530 0.531020040 0.373372820 H7 H 0.546405280 0.706999740 0.468726620 H8 H 0.778769720 -0.076207930 0.499094610 H9 H 0.976342000 -0.210772410 0.653198510 H10 H 0.750440110 -0.076209370 0.395548730 H11 H 0.596823650 0.007383070 0.440793690 H12 H 1.214634210 -0.279863540 0.835744550 H13 H 0.738861240 0.003544070 0.293144160 H14 H 0.415456100 0.179523000 0.388498050 O1 O 1.413310260 -0.093730040 0.979283200 O2 O 0.788403680 0.278513110 0.266608390 O3 O 0.363642460 0.509644570 0.391859950 N1 N 1.287901740 0.141920680 0.876137970 N2 N 0.842889340 0.407005290 0.368608030 N3 N 0.540360420 0.571626060 0.457775970 N4 N 1.217376730 -0.142163900 0.832929910 N5 N 0.772365030 0.122920170 0.325400290 N6 N 0.469835880 0.287540780 0.414568220 #END data_T2_00638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9748 _cell_length_b 15.0869 _cell_length_c 14.6306 _cell_angle_alpha 90.0 _cell_angle_beta 101.2794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669249170 0.709116400 0.943246950 C2 C 0.686035170 0.804584360 0.912111120 C3 C 0.775826070 0.867200450 0.959802710 C4 C 0.775739540 0.950816940 0.919705920 C5 C 0.814803120 1.095983320 0.884041330 C6 C 0.518092830 0.698331500 0.947461900 C7 C 0.466630270 0.671594410 1.024890920 C8 C 0.325261600 0.665829120 1.014532370 C9 C 0.103595050 0.646028240 1.033746400 C10 C 0.694271670 0.649951740 0.863341280 C11 C 0.790984710 0.582560360 0.870030210 C12 C 0.797835570 0.536136970 0.788914200 C13 C 0.849726410 0.441301790 0.677537700 C14 C 0.509331270 0.746442360 0.787041810 C15 C 0.599023630 0.824893290 0.827119700 C16 C 0.598833140 0.908511730 0.786918880 C17 C 0.688525820 0.971173100 0.834516890 C18 C 0.431080630 0.718640640 0.862470020 C19 C 0.289635580 0.712906290 0.852005270 C20 C 0.238047390 0.686185420 0.929343300 C21 C 0.607259570 0.670260890 0.778349260 C22 C 0.613990770 0.623872000 0.697145640 C23 C 0.710622020 0.556493030 0.703725330 H1 H 0.736835570 0.693344530 1.009263990 H2 H 0.843031820 0.851508390 1.025437770 H3 H 0.533835190 0.655908950 1.090528260 H4 H 0.858188300 0.566882490 0.935670400 H5 H 0.922226870 1.035348870 1.005985120 H6 H 0.271115140 0.623405040 1.143037590 H7 H 0.954213020 0.435998670 0.816928560 H8 H 0.441746480 0.762220210 0.721025890 H9 H 0.531639870 0.924189720 0.721274700 H10 H 0.222441450 0.728590750 0.786363360 H11 H 0.546794660 0.639563780 0.631506570 H12 H 0.669271310 1.094390270 0.758902190 H13 H 0.018158750 0.682444430 0.895954220 H14 H 0.701255210 0.495038850 0.569845890 O1 O 0.860456640 1.170528250 0.887868070 O2 O 0.005265380 0.629457050 1.067873860 O3 O 0.902479240 0.383320510 0.639550330 N1 N 0.850532710 1.027182720 0.947857280 N2 N 0.241490970 0.641868630 1.076058100 N3 N 0.880418320 0.466554050 0.771028390 N4 N 0.714297850 1.058980630 0.814785160 N5 N 0.105255900 0.673667080 0.942986130 N6 N 0.744183410 0.498352440 0.637956160 #END data_T2_00639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.0942 _cell_length_b 15.902 _cell_length_c 28.7214 _cell_angle_alpha 90.0 _cell_angle_beta 120.4303 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036569080 0.320015020 0.607418920 C2 C 0.055957930 0.305261340 0.560252300 C3 C 0.025209850 0.359176770 0.516724610 C4 C 0.050395630 0.334304060 0.477785560 C5 C 0.072437020 0.322790280 0.403906650 C6 C -0.027924290 0.243706280 0.608908380 C7 C -0.129232610 0.245848260 0.606295410 C8 C -0.174613130 0.169191330 0.608286470 C9 C -0.282792620 0.062113720 0.609952370 C10 C 0.149754490 0.315218930 0.658700910 C11 C 0.197864120 0.377504970 0.697943740 C12 C 0.301939940 0.361009990 0.741797550 C13 C 0.469598080 0.364968270 0.820723130 C14 C 0.136105590 0.179832350 0.615606960 C15 C 0.110115920 0.228987800 0.564707520 C16 C 0.135374380 0.204026270 0.525787010 C17 C 0.104679580 0.257853240 0.482251140 C18 C 0.026233900 0.167432200 0.613363570 C19 C -0.019066920 0.090696150 0.615357820 C20 C -0.120329370 0.092740220 0.612751970 C21 C 0.203912870 0.238944860 0.663156120 C22 C 0.308028990 0.222353660 0.707006060 C23 C 0.356223820 0.284559330 0.746263160 H1 H -0.005498750 0.379260140 0.603956560 H2 H -0.016607590 0.418086160 0.513289070 H3 H -0.171054480 0.304757020 0.602855620 H4 H 0.156036750 0.436412930 0.694498990 H5 H -0.005109290 0.427503140 0.414973980 H6 H -0.330317210 0.188853920 0.603615000 H7 H 0.358497650 0.466122030 0.796564240 H8 H 0.178171430 0.120587600 0.619065710 H9 H 0.177210410 0.145122410 0.529232800 H10 H 0.022764740 0.031791670 0.618799430 H11 H 0.349854940 0.163448050 0.710442870 H12 H 0.152336180 0.205764440 0.427925830 H13 H -0.172871090 -0.032885070 0.616568090 H14 H 0.515942230 0.244382420 0.809516690 O1 O 0.069620620 0.337541360 0.361875330 O2 O -0.357511730 0.024092160 0.609649460 O3 O 0.547203980 0.388269120 0.863070630 N1 N 0.032047080 0.372037320 0.430248030 N2 N -0.272155410 0.148807240 0.606692330 N3 N 0.372133820 0.408147820 0.787181600 N4 N 0.116843030 0.252615010 0.437223670 N5 N -0.187359870 0.029384780 0.613667620 N6 N 0.456929730 0.288725350 0.794156990 #END data_T2_00640 loop_ _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 19.1911 _cell_length_b 33.273 _cell_length_c 9.6161 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.777771890 0.887755910 0.503937290 C2 C 0.827333230 0.868773310 0.609800170 C3 C 0.823894220 0.873270410 0.753528870 C4 C 0.874055800 0.853446230 0.832287030 C5 C 0.943243430 0.827483470 1.006017240 C6 C 0.823504850 0.911908640 0.403984700 C7 C 0.816852980 0.952687480 0.374623610 C8 C 0.863796080 0.969150610 0.280242760 C9 C 0.927035290 1.010154300 0.134432250 C10 C 0.747675610 0.852988430 0.418937750 C11 C 0.677265280 0.844215030 0.402197440 C12 C 0.660434980 0.811112430 0.320451950 C13 C 0.605975190 0.760636720 0.197967940 C14 C 0.873121970 0.844481040 0.388288890 C15 C 0.879213220 0.845227410 0.546875510 C16 C 0.929425120 0.825374890 0.625532100 C17 C 0.926056390 0.829845570 0.769216160 C18 C 0.875385260 0.888362620 0.341059710 C19 C 0.922385040 0.904791420 0.246625740 C20 C 0.915796930 0.945549990 0.217171760 C21 C 0.799556000 0.829442340 0.356012780 C22 C 0.782796810 0.796319320 0.274200180 C23 C 0.712435420 0.787511800 0.257381150 H1 H 0.737475700 0.906045040 0.552817620 H2 H 0.783821440 0.891452620 0.802119510 H3 H 0.776783750 0.970870510 0.423222170 H4 H 0.637200200 0.862399160 0.450805020 H5 H 0.857877270 0.864973290 1.050171000 H6 H 0.843033950 1.032207860 0.252222160 H7 H 0.549109520 0.803771630 0.310421280 H8 H 0.913420670 0.826191930 0.339416770 H9 H 0.969487200 0.807187580 0.576929140 H10 H 0.962450610 0.886604940 0.198030530 H11 H 0.822866630 0.778134050 0.225613270 H12 H 1.008700400 0.796521740 0.867239960 H13 H 0.993856340 0.963756320 0.069288140 H14 H 0.699932710 0.735320550 0.127487590 O1 O 0.967092850 0.819662400 1.119371670 O2 O 0.947591740 1.039312710 0.071306110 O3 O 0.561543130 0.739274660 0.147762960 N1 N 0.885700790 0.851463450 0.974839460 N2 N 0.871823030 1.007893610 0.228464380 N3 N 0.596891210 0.794226360 0.282867250 N4 N 0.966929860 0.814597290 0.876317630 N5 N 0.953052460 0.971027540 0.129943110 N6 N 0.678120570 0.757360160 0.184345900 #END data_T2_00641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0611 _cell_length_b 7.2256 _cell_length_c 26.4484 _cell_angle_alpha 90.0 _cell_angle_beta 51.041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395206280 0.698722850 0.945887020 C2 C 0.456591670 0.713045920 0.886874550 C3 C 0.490696230 0.566985930 0.847310530 C4 C 0.545620220 0.608778040 0.795769920 C5 C 0.637905320 0.603883700 0.705879550 C6 C 0.389539370 0.779827990 1.003244760 C7 C 0.367255900 0.689925890 1.061553220 C8 C 0.365774320 0.787898810 1.107907550 C9 C 0.353955030 0.886691840 1.198684720 C10 C 0.364799610 0.831883720 0.932976630 C11 C 0.321729940 0.785737160 0.932174110 C12 C 0.299460840 0.927470420 0.919397710 C13 C 0.249278740 1.107025260 0.901039950 C14 C 0.432225760 1.032984240 0.924592930 C15 C 0.476733890 0.894918030 0.875288480 C16 C 0.531668350 0.936937840 0.823742810 C17 C 0.565809290 0.791072950 0.784156880 C18 C 0.409681790 0.961701170 0.991658640 C19 C 0.408228550 1.059881570 1.037985150 C20 C 0.385963500 0.970194000 1.096294590 C21 C 0.384942040 1.013757050 0.921390430 C22 C 0.362702360 1.155690750 0.908606290 C23 C 0.319649830 1.109764970 0.907784700 H1 H 0.379562700 0.557452760 0.954885070 H2 H 0.475136000 0.426530650 0.856257980 H3 H 0.351699570 0.549465510 1.070498940 H4 H 0.306178100 0.645270730 0.941118060 H5 H 0.589682710 0.361655910 0.742101090 H6 H 0.329720270 0.620574130 1.193267850 H7 H 0.233901800 0.822275260 0.920760120 H8 H 0.447872920 1.174249880 0.915592170 H9 H 0.547220490 1.077404930 0.814793820 H10 H 0.423784520 1.200343670 1.029034480 H11 H 0.378262640 1.296147240 0.899654190 H12 H 0.648239410 0.890385500 0.708418480 H13 H 0.388275790 1.149305480 1.159586220 H14 H 0.292457730 1.351006040 0.887078910 O1 O 0.683293640 0.550846480 0.659445570 O2 O 0.341844130 0.890926630 1.252026060 O3 O 0.215998640 1.155840910 0.894097410 N1 N 0.589926790 0.499143690 0.747896910 N2 N 0.346768940 0.741322880 1.169908360 N3 N 0.257130620 0.930001400 0.915030130 N4 N 0.621463720 0.783903010 0.729756410 N5 N 0.378306190 1.026081920 1.151767750 N6 N 0.288667860 1.214760790 0.896889410 #END data_T2_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 7.4808 _cell_length_b 17.9476 _cell_length_c 18.6892 _cell_angle_alpha 90.0 _cell_angle_beta 73.0468 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529337470 0.680231760 0.221660010 C2 C 0.514517950 0.653262260 0.145954860 C3 C 0.663144760 0.642412880 0.081717160 C4 C 0.620386200 0.617482980 0.018152880 C5 C 0.625030090 0.577633350 -0.099465640 C6 C 0.406119300 0.749666170 0.241275660 C7 C 0.463581840 0.819903160 0.257198350 C8 C 0.329632010 0.876072940 0.273820010 C9 C 0.165981280 0.985888160 0.304195430 C10 C 0.434497730 0.620623760 0.278597170 C11 C 0.515846070 0.582335120 0.325878680 C12 C 0.405795080 0.529949240 0.373861230 C13 C 0.286254780 0.439412260 0.462112620 C14 C 0.188796420 0.655176050 0.222891510 C15 C 0.329229110 0.639629430 0.146625070 C16 C 0.286242750 0.614681830 0.083080240 C17 C 0.434666650 0.603818400 0.018824630 C18 C 0.220829290 0.736033350 0.241945810 C19 C 0.086676000 0.792171760 0.258561310 C20 C 0.143912020 0.862408550 0.274491670 C21 C 0.249207640 0.606990790 0.279267320 C22 C 0.138942240 0.554604050 0.327241650 C23 C 0.220075900 0.516284660 0.374533030 H1 H 0.673261100 0.690820940 0.221136880 H2 H 0.806242860 0.652936250 0.081205680 H3 H 0.606683200 0.830428260 0.256681230 H4 H 0.658951200 0.592862500 0.325355050 H5 H 0.871887770 0.605059380 -0.073252160 H6 H 0.451623180 0.978815500 0.296308100 H7 H 0.561748770 0.478510250 0.440863190 H8 H 0.044876480 0.644586810 0.223409470 H9 H 0.143140970 0.604147450 0.083603510 H10 H -0.056422600 0.781639110 0.259079040 H11 H -0.004153160 0.544073960 0.327753160 H12 H 0.333225200 0.565426570 -0.071304010 H13 H -0.087040950 0.939182790 0.298258020 H14 H 0.023084480 0.438878600 0.442812480 O1 O 0.678874710 0.559399890 -0.164603880 O2 O 0.126879570 1.050301280 0.320797870 O3 O 0.271530720 0.393178440 0.510653110 N1 N 0.731876160 0.601238110 -0.053764460 N2 N 0.338772660 0.950847040 0.291906420 N3 N 0.441763490 0.482888090 0.427136830 N4 N 0.441767270 0.579892900 -0.052715090 N5 N 0.048663880 0.929502040 0.292955320 N6 N 0.151654470 0.461542850 0.428185830 #END data_T2_00643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.9591 _cell_length_b 18.6096 _cell_length_c 17.8293 _cell_angle_alpha 90.0 _cell_angle_beta 91.994 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.021831880 0.336822580 0.974803190 C2 C 0.080023080 0.288197320 0.935195850 C3 C 0.161644080 0.296254350 0.936305400 C4 C 0.204444820 0.246136170 0.896534510 C5 C 0.300390870 0.179043940 0.840966520 C6 C -0.036643420 0.363721240 0.913852320 C7 C -0.053138660 0.435300090 0.897002150 C8 C -0.108481850 0.448715210 0.839273980 C9 C -0.193667280 0.498873550 0.750575810 C10 C -0.025138380 0.287763660 1.025643610 C11 C -0.031932760 0.295456960 1.102795920 C12 C -0.077566220 0.244968280 1.139093350 C13 C -0.144827620 0.177183880 1.223928150 C14 C -0.047266450 0.233318440 0.902086520 C15 C 0.042426490 0.231880630 0.895630720 C16 C 0.085167770 0.181698650 0.855824570 C17 C 0.166760850 0.189688520 0.856877420 C18 C -0.074240220 0.307404230 0.874286820 C19 C -0.129615620 0.320743110 0.816520430 C20 C -0.146165910 0.392267560 0.799616610 C21 C -0.062735190 0.231446540 0.986078180 C22 C -0.108409370 0.180900750 1.022314550 C23 C -0.115250150 0.188520750 1.099436390 H1 H 0.051037040 0.380565780 1.005533850 H2 H 0.190676720 0.339745750 0.966868880 H3 H -0.024101640 0.478791700 0.927561520 H4 H -0.002890810 0.338949080 1.133350400 H5 H 0.328582740 0.269863030 0.906715570 H6 H -0.123734570 0.562667640 0.823968060 H7 H -0.079003840 0.268153750 1.257317610 H8 H -0.076467040 0.189574430 0.871353260 H9 H 0.056128570 0.138202080 0.825274990 H10 H -0.158650590 0.277246810 0.785966830 H11 H -0.137439770 0.137405080 0.991755900 H12 H 0.219283960 0.106141780 0.791693650 H13 H -0.233035010 0.398946650 0.708946890 H14 H -0.188304110 0.104433290 1.142295330 O1 O 0.363780600 0.157579390 0.821230160 O2 O -0.230315170 0.542158540 0.712552980 O3 O -0.171555190 0.155329710 1.281728500 N1 N 0.284841060 0.238359610 0.885951580 N2 N -0.138241910 0.512244970 0.808543360 N3 N -0.096421740 0.236775610 1.213886320 N4 N 0.225975640 0.150183820 0.824004060 N5 N -0.197107020 0.424069220 0.746595430 N6 N -0.155286910 0.148599650 1.151938530 #END data_T2_00644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.4906 _cell_length_b 11.8057 _cell_length_c 50.1436 _cell_angle_alpha 90.0 _cell_angle_beta 158.3953 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.016452630 0.463821380 0.431585190 C2 C 0.087945340 0.522884990 0.493935860 C3 C 0.041423590 0.570482250 0.490793190 C4 C 0.121619620 0.620524250 0.553696760 C5 C 0.214303980 0.711840180 0.640954700 C6 C 0.045709480 0.526278270 0.422212150 C7 C -0.036334650 0.576745630 0.358747160 C8 C 0.008332790 0.629645260 0.361315060 C9 C 0.035445320 0.726217920 0.337220020 C10 C 0.069880070 0.345233070 0.458961350 C11 C 0.008169950 0.243471040 0.426413430 C12 C 0.073177190 0.144106060 0.459908760 C13 C 0.137830510 -0.040338860 0.492895680 C14 C 0.241907130 0.468131970 0.549086020 C15 C 0.210615340 0.525230230 0.557868130 C16 C 0.290950750 0.575252950 0.620840030 C17 C 0.244574810 0.622874900 0.617777700 C18 C 0.168380250 0.528623710 0.486144820 C19 C 0.213195170 0.581516470 0.488795440 C20 C 0.131288210 0.631996240 0.425396070 C21 C 0.192550960 0.347578380 0.522894120 C22 C 0.257698330 0.248242040 0.556460910 C23 C 0.196132120 0.146456630 0.523989540 H1 H -0.078829930 0.462002440 0.381927160 H2 H -0.053315390 0.568658540 0.441417640 H3 H -0.131072940 0.574929860 0.309372970 H4 H -0.086567720 0.241664720 0.377040630 H5 H 0.028801070 0.687653730 0.535297290 H6 H -0.134945540 0.700806140 0.257225530 H7 H -0.041206500 -0.000964340 0.399755760 H8 H 0.337190720 0.469956410 0.598745930 H9 H 0.385690100 0.577051980 0.670215630 H10 H 0.307935190 0.583323320 0.538172350 H11 H 0.352439020 0.250058380 0.605839100 H12 H 0.385421430 0.694471900 0.721158230 H13 H 0.221674630 0.707622530 0.443085880 H14 H 0.315413610 0.005853870 0.585615970 O1 O 0.231537540 0.761618520 0.671447710 O2 O 0.016466260 0.778881150 0.306216740 O3 O 0.139588820 -0.142844600 0.493425560 N1 N 0.106043080 0.674670640 0.569268270 N2 N -0.047121630 0.686987530 0.309166660 N3 N 0.040552560 0.030565910 0.442474160 N4 N 0.298108980 0.678342480 0.669367810 N5 N 0.144944400 0.690660080 0.409266350 N6 N 0.232618790 0.034238140 0.542573990 #END data_T2_00645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2351 _cell_length_b 28.2486 _cell_length_c 9.6684 _cell_angle_alpha 90.0 _cell_angle_beta 103.6272 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378950750 0.695022990 0.472310110 C2 C 0.403528680 0.655458050 0.583344520 C3 C 0.405268350 0.660067920 0.727165440 C4 C 0.429470840 0.619660810 0.811064020 C5 C 0.464356620 0.564740160 0.992085360 C6 C 0.480505020 0.697062060 0.405646280 C7 C 0.546999080 0.736662280 0.400029610 C8 C 0.635959970 0.731253310 0.334443400 C9 C 0.790343660 0.740924120 0.239573600 C10 C 0.280117520 0.677779750 0.354982630 C11 C 0.178101450 0.701156800 0.306807570 C12 C 0.098509130 0.679519100 0.198663280 C13 C -0.058189290 0.659236760 0.025254790 C14 C 0.418893230 0.614934050 0.365636510 C15 C 0.425261320 0.611881620 0.525303050 C16 C 0.449475520 0.571427580 0.609101710 C17 C 0.451253950 0.575983050 0.752887660 C18 C 0.502237990 0.653485350 0.347604560 C19 C 0.591206730 0.648020970 0.281964910 C20 C 0.657743490 0.687575490 0.276267030 C21 C 0.301850330 0.634202970 0.296940870 C22 C 0.222309080 0.612516020 0.188743480 C23 C 0.120292130 0.635841420 0.140486950 H1 H 0.362071530 0.728870120 0.517397890 H2 H 0.388472970 0.693722590 0.771981250 H3 H 0.530209410 0.770316080 0.444855110 H4 H 0.161318750 0.734809670 0.351644220 H5 H 0.427235220 0.635706820 1.028024300 H6 H 0.725669670 0.797004890 0.339085010 H7 H -0.051160520 0.722214640 0.142908420 H8 H 0.435775430 0.581085770 0.320557800 H9 H 0.466248710 0.537773170 0.564266530 H10 H 0.607985570 0.614365700 0.237139190 H11 H 0.239095190 0.578859910 0.143928330 H12 H 0.490415400 0.509023400 0.859289380 H13 H 0.788848990 0.670321840 0.170346890 H14 H 0.012020650 0.595531650 -0.025828770 O1 O 0.477606740 0.546471270 1.108114630 O2 O 0.869572020 0.758326970 0.203223260 O3 O -0.150745190 0.660092120 -0.054426480 N1 N 0.437929980 0.611817300 0.955183170 N2 N 0.717091430 0.762691440 0.310777170 N3 N -0.009526880 0.692741360 0.127246890 N4 N 0.471956900 0.543589110 0.864306940 N5 N 0.751118930 0.694463190 0.219901670 N6 N 0.024500300 0.624513010 0.036371200 #END data_T2_00646 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 21.4272 _cell_length_b 21.4272 _cell_length_c 22.2603 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259803940 0.730965560 -0.021412600 C2 C 0.319149640 0.698147460 0.000057630 C3 C 0.374719020 0.693097180 -0.031946180 C4 C 0.423577130 0.661267100 -0.004464840 C5 C 0.516680250 0.614200220 0.020278430 C6 C 0.207722960 0.682249340 -0.018239600 C7 C 0.169580400 0.663820120 -0.065635340 C8 C 0.124702510 0.618614060 -0.053546050 C9 C 0.044811000 0.546870480 -0.057207310 C10 C 0.244359490 0.779936400 0.026327660 C11 C 0.237048110 0.843649150 0.016410120 C12 C 0.223014560 0.880605040 0.065986680 C13 C 0.200052780 0.960498910 0.131512250 C14 C 0.247841860 0.683335550 0.084430270 C15 C 0.312640970 0.672231980 0.057646870 C16 C 0.361479660 0.640381600 0.085197980 C17 C 0.417053370 0.635291420 0.053258290 C18 C 0.201214250 0.656333610 0.039349960 C19 C 0.156341010 0.611103950 0.051510040 C20 C 0.118178670 0.592638130 0.004177110 C21 C 0.237850830 0.754020710 0.083917310 C22 C 0.223808720 0.790933160 0.133554800 C23 C 0.216490800 0.854629440 0.123709680 H1 H 0.264861260 0.751094040 -0.066144950 H2 H 0.379744140 0.713118120 -0.076420420 H3 H 0.174608550 0.683837370 -0.110110800 H4 H 0.242079600 0.863661970 -0.028066880 H5 H 0.503929930 0.659725680 -0.062482450 H6 H 0.071928370 0.598090010 -0.133419300 H7 H 0.214067700 0.976762450 0.039353400 H8 H 0.242788100 0.663204670 0.129161990 H9 H 0.356451800 0.620372980 0.129677080 H10 H 0.151316100 0.591091700 0.095987920 H11 H 0.218786800 0.770916400 0.178031160 H12 H 0.485008410 0.584385400 0.104938180 H13 H 0.053005580 0.522750440 0.034001600 H14 H 0.195144810 0.901421930 0.206773930 O1 O 0.569896220 0.595380770 0.018004310 O2 O 0.002485950 0.514432010 -0.075164630 O3 O 0.189184650 1.011792580 0.151761280 N1 N 0.484013990 0.647848170 -0.023189430 N2 N 0.079931700 0.590188390 -0.089544830 N3 N 0.212866780 0.944388380 0.072060090 N4 N 0.473823320 0.607272080 0.066978750 N5 N 0.069741230 0.549611950 0.000623280 N6 N 0.202676360 0.903812070 0.162228350 #END data_T2_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 14.6857 _cell_length_b 12.6032 _cell_length_c 29.3789 _cell_angle_alpha 90.0 _cell_angle_beta 24.5594 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.434771490 0.179843280 0.883221900 C2 C 0.462194790 0.076270530 0.897294400 C3 C 0.293432500 0.013889480 0.991303670 C4 C 0.352575610 -0.077893220 0.987674760 C5 C 0.362224570 -0.234446140 1.023617300 C6 C 0.565580530 0.263766070 0.849755910 C7 C 0.483765140 0.359075900 0.903792000 C8 C 0.629882790 0.425021040 0.860172070 C9 C 0.800044700 0.559560270 0.822303570 C10 C 0.553854150 0.163734090 0.783791850 C11 C 0.462155920 0.174889790 0.782373820 C12 C 0.598380830 0.156651610 0.683290440 C13 C 0.750282120 0.135816720 0.543060660 C14 C 0.840292520 0.127558040 0.709473900 C15 C 0.682839310 0.047822210 0.802757800 C16 C 0.742252670 -0.043978400 0.799003800 C17 C 0.573733060 -0.106407740 0.892918390 C18 C 0.786226430 0.235317620 0.755218800 C19 C 0.932589900 0.301207230 0.711490230 C20 C 0.851040710 0.396506610 0.765415630 C21 C 0.774500180 0.135285470 0.689254640 C22 C 0.910978230 0.117021640 0.590073150 C23 C 0.819537840 0.128137180 0.588534240 H1 H 0.263385430 0.201937940 0.956654540 H2 H 0.123029860 0.035860370 1.064308730 H3 H 0.313358720 0.381043410 0.976801990 H4 H 0.291745050 0.196853740 0.855389630 H5 H 0.064764490 -0.160296840 1.141828350 H6 H 0.465594840 0.566622670 0.957518650 H7 H 0.420021720 0.178662040 0.701883950 H8 H 1.011674590 0.105458590 0.636045320 H9 H 0.912660900 -0.065949930 0.725986350 H10 H 1.102994430 0.279232420 0.638477600 H11 H 1.081378930 0.095043790 0.517066090 H12 H 0.706211380 -0.243000690 0.866996330 H13 H 1.107043450 0.483920510 0.682685130 H14 H 1.061470330 0.095960400 0.427051150 O1 O 0.306487980 -0.313026650 1.069629570 O2 O 0.832958420 0.641739410 0.827543220 O3 O 0.773092610 0.132166020 0.491789280 N1 N 0.229043600 -0.156417580 1.064970670 N2 N 0.603967690 0.523525840 0.892578940 N3 N 0.561357030 0.160667540 0.653455230 N4 N 0.574509300 -0.200959540 0.916953570 N5 N 0.949433270 0.478983650 0.744562190 N6 N 0.906822930 0.116125160 0.505438230 #END data_T2_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 46.02 _cell_length_b 14.8049 _cell_length_c 9.6616 _cell_angle_alpha 90.0 _cell_angle_beta 119.1936 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372912300 0.768239090 0.320489360 C2 C 0.363885080 0.672855600 0.251607940 C3 C 0.374688400 0.592659870 0.336968970 C4 C 0.363628140 0.512426870 0.252087530 C5 C 0.352766510 0.364357630 0.169752270 C6 C 0.388341670 0.815454600 0.230970450 C7 C 0.419717170 0.855183000 0.298972210 C8 C 0.429231000 0.894908300 0.196726760 C9 C 0.456336600 0.968233010 0.082352470 C10 C 0.339901810 0.816391000 0.271758030 C11 C 0.330541670 0.856873400 0.374059200 C12 C 0.299309370 0.897345190 0.306123660 C13 C 0.251213560 0.972042720 0.255071400 C14 C 0.334007680 0.768210440 0.017592220 C15 C 0.342717010 0.672840190 0.086801320 C16 C 0.331629740 0.592628280 0.001730340 C17 C 0.342410850 0.512411380 0.086897780 C18 C 0.367173520 0.815439120 0.066162720 C19 C 0.376658050 0.855151210 -0.036269950 C20 C 0.408013740 0.894892770 0.031536590 C21 C 0.318733590 0.816375480 0.106950220 C22 C 0.287482850 0.856841680 0.038818870 C23 C 0.278092110 0.897329750 0.140934280 H1 H 0.389354680 0.768248090 0.448501560 H2 H 0.391034220 0.592677150 0.464252600 H3 H 0.436064120 0.855194270 0.426254900 H4 H 0.346890050 0.856877860 0.501340820 H5 H 0.383593990 0.398506990 0.409251510 H6 H 0.478411210 0.951364460 0.329238160 H7 H 0.290620480 0.954829050 0.487362450 H8 H 0.317565760 0.768195410 -0.110420390 H9 H 0.315278970 0.592621100 -0.125549140 H10 H 0.360308400 0.855138170 -0.163550360 H11 H 0.271134670 0.856822240 -0.088462920 H12 H 0.322055210 0.398461850 -0.069866380 H13 H 0.416872280 0.951321410 -0.149879850 H14 H 0.229081960 0.954785650 0.008243960 O1 O 0.352626720 0.282593190 0.169895550 O2 O 0.477161100 1.008744300 0.064804520 O3 O 0.230509500 1.013283520 0.272491580 N1 N 0.369434690 0.422392030 0.298672340 N2 N 0.458127310 0.939515730 0.223827120 N3 N 0.282475840 0.942781060 0.371730110 N4 N 0.336291580 0.422367890 0.040632680 N5 N 0.424984290 0.939491100 -0.034212770 N6 N 0.249332700 0.942756450 0.113690070 #END data_T2_00649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.9621 _cell_length_b 15.3327 _cell_length_c 17.4249 _cell_angle_alpha 119.5816 _cell_angle_beta 128.8536 _cell_angle_gamma 98.7676 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.993881220 0.485730320 0.832432060 C2 C 0.742282920 0.427079160 0.714417660 C3 C 0.632198740 0.437847240 0.737563640 C4 C 0.401504640 0.377245110 0.615292680 C5 C 0.028360200 0.296530100 0.453102380 C6 C 0.973261110 0.364621730 0.758477420 C7 C 1.057414100 0.322844550 0.818669400 C8 C 1.021021170 0.209696810 0.733459140 C9 C 1.006493760 0.032026120 0.639679540 C10 C 1.119433140 0.578690810 0.847499750 C11 C 1.326437580 0.716923970 0.982533470 C12 C 1.412912980 0.783832000 0.972181060 C13 C 1.625141330 0.938471650 1.016556090 C14 C 0.779381260 0.358777140 0.573732930 C15 C 0.625573690 0.358003930 0.573659340 C16 C 0.394796080 0.297338920 0.451242310 C17 C 0.284524040 0.308009370 0.474207120 C18 C 0.856550880 0.295545880 0.617718090 C19 C 0.820008560 0.182334720 0.532344960 C20 C 0.904040010 0.140460520 0.592373120 C21 C 1.002722890 0.509615070 0.706740380 C22 C 1.089033360 0.576414700 0.696210560 C23 C 1.295932780 0.714596460 0.831095860 H1 H 1.084527270 0.539382030 0.941762820 H2 H 0.722353030 0.491207180 0.846280320 H3 H 1.147552220 0.376197550 0.927380280 H4 H 1.416557080 0.770268640 1.091237630 H5 H 0.270531720 0.407562110 0.678829640 H6 H 1.166037090 0.165417210 0.849649310 H7 H 1.732360890 0.995262950 1.194666070 H8 H 0.688720930 0.305121420 0.464397540 H9 H 0.304678030 0.244004060 0.342540940 H10 H 0.729874670 0.128993010 0.423637890 H11 H 0.998881320 0.523064320 0.587496690 H12 H -0.068760410 0.206749840 0.269623620 H13 H 0.826749640 -0.035393930 0.440444630 H14 H 1.393071300 0.794449760 0.785460280 O1 O -0.145402070 0.271073990 0.402491620 O2 O 1.030809970 -0.046956840 0.626860750 O3 O 1.774617920 1.042991470 1.080012520 N1 N 0.243040690 0.368681510 0.599215120 N2 N 1.080653550 0.142170180 0.758986580 N3 N 1.610421620 0.918380770 1.081716220 N4 N 0.060307720 0.260529760 0.378828200 N5 N 0.897919150 0.034017740 0.538599070 N6 N 1.427687370 0.810228600 0.861328660 #END data_T2_00650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.7283 _cell_length_b 19.9253 _cell_length_c 14.3476 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362964070 0.809694980 0.672896030 C2 C 0.298652310 0.790009770 0.688403740 C3 C 0.249867860 0.821582520 0.649482810 C4 C 0.194777480 0.795961210 0.672279170 C5 C 0.095850460 0.773654270 0.687421820 C6 C 0.388838730 0.822569830 0.769681630 C7 C 0.415899640 0.881532220 0.799126550 C8 C 0.436676470 0.883301830 0.890299340 C9 C 0.477769810 0.911541410 1.031622700 C10 C 0.393748200 0.746904960 0.635680020 C11 C 0.424916040 0.742237950 0.552433430 C12 C 0.449795920 0.680362300 0.530883860 C13 C 0.498458690 0.591137710 0.464165790 C14 C 0.351769160 0.707925360 0.782697110 C15 C 0.292561250 0.734636770 0.748146570 C16 C 0.237477690 0.708946510 0.771007690 C17 C 0.188672250 0.740459480 0.732160850 C18 C 0.382747600 0.767196550 0.829424960 C19 C 0.403509220 0.768895040 0.920652680 C20 C 0.430571190 0.827800110 0.950181380 C21 C 0.387657050 0.691531570 0.695423280 C22 C 0.412525730 0.629601490 0.673959050 C23 C 0.443690720 0.624860660 0.590765390 H1 H 0.367693300 0.852706050 0.626491570 H2 H 0.254575730 0.864343500 0.603336610 H3 H 0.420603520 0.924295210 0.752982930 H4 H 0.429615390 0.785003460 0.506293020 H5 H 0.126802550 0.852887980 0.603991360 H6 H 0.476456020 0.979121420 0.919104740 H7 H 0.495381690 0.685791780 0.399594360 H8 H 0.347035970 0.664915280 0.829102310 H9 H 0.232776790 0.666177390 0.817141140 H10 H 0.398804430 0.726127920 0.966788690 H11 H 0.407816660 0.586836900 0.720098620 H12 H 0.109094730 0.691910330 0.777672830 H13 H 0.458749560 0.818143400 1.092786150 H14 H 0.477674940 0.524814410 0.573276950 O1 O 0.042905470 0.776660420 0.679249630 O2 O 0.502158400 0.942456560 1.093126450 O3 O 0.527008790 0.557186580 0.410780000 N1 N 0.138190370 0.814866050 0.646444080 N2 N 0.465243730 0.932946470 0.941201120 N3 N 0.482962000 0.658577440 0.455275330 N4 N 0.128653520 0.728167860 0.739984050 N5 N 0.455706570 0.846248440 1.034741410 N6 N 0.473424850 0.571879200 0.548815480 #END data_T2_00651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.4162 _cell_length_b 12.6869 _cell_length_c 13.84 _cell_angle_alpha 102.0372 _cell_angle_beta 71.7092 _cell_angle_gamma 122.5786 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199803920 0.792997200 0.213852580 C2 C 0.278027020 0.933583940 0.199429480 C3 C 0.297083740 0.988387570 0.114293850 C4 C 0.371632860 1.118567730 0.115905160 C5 C 0.485023900 1.325928040 0.080992970 C6 C 0.306986460 0.769222110 0.235340620 C7 C 0.350418040 0.685799190 0.180398720 C8 C 0.449333280 0.677714660 0.212219460 C9 C 0.607671500 0.629893090 0.233066810 C10 C 0.081869290 0.767863750 0.312359850 C11 C -0.063991340 0.683337520 0.322170280 C12 C -0.154413900 0.674157630 0.418755510 C13 C -0.345515730 0.624320370 0.559130410 C14 C 0.298495550 0.927066020 0.368221900 C15 C 0.331725060 1.006530710 0.283422100 C16 C 0.406312890 1.136771310 0.285145890 C17 C 0.425455690 1.191684150 0.200093060 C18 C 0.360685070 0.842169420 0.319333690 C19 C 0.459648420 0.834184720 0.351252470 C20 C 0.503156620 0.750831260 0.296407380 C21 C 0.135567760 0.840811150 0.396353030 C22 C 0.045238650 0.831722140 0.493023010 C23 C -0.100591280 0.747273820 0.502943270 H1 H 0.158097200 0.736339730 0.148609960 H2 H 0.255597720 0.932043950 0.049432320 H3 H 0.308940830 0.629462500 0.115532260 H4 H -0.105458010 0.627008640 0.257297960 H5 H 0.387035920 1.180525900 -0.023347050 H6 H 0.499308430 0.543294810 0.115883410 H7 H -0.373323160 0.538219900 0.414383540 H8 H 0.340208070 0.983730450 0.433460600 H9 H 0.447769970 1.193103270 0.350020530 H10 H 0.501114210 0.890523430 0.416122260 H11 H 0.086715170 0.888068300 0.557887160 H12 H 0.543144460 1.392593630 0.220832080 H13 H 0.655415230 0.755360220 0.360063960 H14 H -0.217214140 0.750285790 0.658563280 O1 O 0.532780510 1.420250650 0.038467830 O2 O 0.680229600 0.583279000 0.221345550 O3 O -0.465912180 0.576626300 0.613401140 N1 N 0.409084960 1.201887340 0.045420000 N2 N 0.514119010 0.605843590 0.175645260 N3 N -0.302118370 0.601068160 0.454862460 N4 N 0.493160470 1.316100990 0.176928290 N5 N 0.598195360 0.720057840 0.307153180 N6 N -0.218042340 0.715282480 0.586370640 #END data_T2_00652 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 14.2645 _cell_length_b 11.2629 _cell_length_c 14.2469 _cell_angle_alpha 90.0 _cell_angle_beta 92.7054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295166990 0.061669780 0.784231100 C2 C 0.207857150 -0.004038100 0.814816700 C3 C 0.189916830 -0.124764840 0.803380640 C4 C 0.106054680 -0.167726270 0.836119320 C5 C -0.019954150 -0.280970550 0.877238380 C6 C 0.259684670 0.161677010 0.719163470 C7 C 0.285323780 0.180318320 0.627270090 C8 C 0.245058140 0.276762920 0.579540610 C9 C 0.199519520 0.420799520 0.472161970 C10 C 0.337779970 0.122013240 0.872478310 C11 C 0.429071630 0.107265660 0.909519590 C12 C 0.454471440 0.170304070 0.990759160 C13 C 0.530122060 0.252681220 1.121407500 C14 C 0.177907700 0.200067020 0.862836960 C15 C 0.144056400 0.071264140 0.857586260 C16 C 0.060137430 0.028409710 0.890379630 C17 C 0.042105610 -0.092249030 0.878988370 C18 C 0.195883410 0.236979710 0.761933190 C19 C 0.155542910 0.333494270 0.714270030 C20 C 0.181108760 0.352240390 0.622409470 C21 C 0.273978710 0.197315920 0.915248200 C22 C 0.299291440 0.260440890 0.996518850 C23 C 0.390522540 0.245781190 1.033628150 H1 H 0.344721510 0.003176440 0.751009770 H2 H 0.239198050 -0.182918000 0.770356430 H3 H 0.334599360 0.122160000 0.594243060 H4 H 0.478340650 0.049101540 0.876488910 H5 H 0.094459540 -0.355627930 0.810533130 H6 H 0.295395790 0.286851230 0.439688280 H7 H 0.598048350 0.132915000 1.034077350 H8 H 0.128348580 0.258554600 0.896057550 H9 H 0.010870570 0.086568990 0.923418230 H10 H 0.106270510 0.391648540 0.747305820 H11 H 0.250012530 0.318589940 1.029550740 H12 H -0.091019140 -0.136713200 0.934870770 H13 H 0.109918550 0.505768090 0.564026120 H14 H 0.412570160 0.351831900 1.158413910 O1 O -0.071882920 -0.364348280 0.888109100 O2 O 0.192042200 0.479513820 0.401033210 O3 O 0.589550820 0.277316250 1.181728310 N1 N 0.066846730 -0.280756190 0.836049890 N2 N 0.254789180 0.320199900 0.489162130 N3 N 0.537893420 0.176239490 1.045125330 N4 N -0.033046820 -0.162854640 0.903014820 N5 N 0.154895100 0.438101130 0.556126790 N6 N 0.437999400 0.294140790 1.112090310 #END data_T2_00653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.6763 _cell_length_b 14.9199 _cell_length_c 9.6458 _cell_angle_alpha 90.0 _cell_angle_beta 93.2176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126219190 0.733190610 0.173365020 C2 C 0.159815340 0.686696980 0.150453170 C3 C 0.169156340 0.648183410 0.026918360 C4 C 0.200975710 0.608988230 0.027246440 C5 C 0.249886710 0.536926780 -0.026223250 C6 C 0.111075850 0.684524350 0.294830890 C7 C 0.079425240 0.644170660 0.292722200 C8 C 0.070243480 0.603145370 0.414507880 C9 C 0.043484960 0.527719900 0.585189680 C10 C 0.135112040 0.827554730 0.225530190 C11 C 0.123683340 0.907466080 0.165118160 C12 C 0.134730590 0.986733600 0.228578200 C13 C 0.145308180 1.133318990 0.291610490 C14 C 0.166205920 0.732008920 0.393768380 C15 C 0.181572120 0.686054150 0.270374980 C16 C 0.213412590 0.646875680 0.270855100 C17 C 0.222783090 0.608343930 0.147446980 C18 C 0.132832760 0.683881380 0.414753480 C19 C 0.123682000 0.642862840 0.536661340 C20 C 0.092050870 0.602500800 0.534708770 C21 C 0.156868990 0.826911860 0.345452780 C22 C 0.167939810 0.906158130 0.409056080 C23 C 0.156537910 0.986089360 0.348778500 H1 H 0.109320410 0.733687770 0.080214660 H2 H 0.152353250 0.648689730 -0.065697720 H3 H 0.062623110 0.644670700 0.200103160 H4 H 0.106882240 0.907958630 0.072495880 H5 H 0.209501310 0.554397120 -0.174362030 H6 H 0.020538660 0.545976500 0.385391960 H7 H 0.113764080 1.100392700 0.116601940 H8 H 0.183106010 0.731507400 0.486914810 H9 H 0.230215590 0.646388880 0.363471740 H10 H 0.140485920 0.642369860 0.629275130 H11 H 0.184744650 0.905657620 0.501667220 H12 H 0.272751660 0.552528170 0.174268610 H13 H 0.083788570 0.544108950 0.734024190 H14 H 0.177013890 1.098523710 0.465234570 O1 O 0.270875640 0.497310190 -0.088940330 O2 O 0.022684190 0.486259900 0.646264380 O3 O 0.145132920 1.214446230 0.293216110 N1 N 0.217961250 0.565550530 -0.075602440 N2 N 0.041210200 0.557662640 0.447977840 N3 N 0.128402970 1.076252200 0.196581720 N4 N 0.252026110 0.564544140 0.112160480 N5 N 0.075275150 0.556655690 0.635740640 N6 N 0.162467970 1.075245510 0.384344610 #END data_T2_00654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5857 _cell_length_b 7.3204 _cell_length_c 26.313 _cell_angle_alpha 90.0 _cell_angle_beta 83.5389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247316220 0.103746770 0.605917160 C2 C 0.347053220 0.128038940 0.633517620 C3 C 0.408145320 -0.011844130 0.651208350 C4 C 0.496339250 0.038739490 0.675449410 C5 C 0.647271200 0.048936650 0.717340470 C6 C 0.157947070 0.210044950 0.637203710 C7 C 0.059992730 0.139128110 0.658001850 C8 C -0.010896300 0.258700340 0.685345240 C9 C -0.153556310 0.396217340 0.732953980 C10 C 0.269911750 0.204916220 0.554981270 C11 C 0.266145280 0.129668850 0.506643320 C12 C 0.289475740 0.244903450 0.464834450 C13 C 0.320712500 0.374412800 0.384816640 C14 C 0.295511760 0.442651480 0.617554480 C15 C 0.373276340 0.312437450 0.639849410 C16 C 0.461486840 0.363246830 0.664088160 C17 C 0.522623410 0.223566650 0.681795900 C18 C 0.184170320 0.394444600 0.643535640 C19 C 0.113335000 0.514222910 0.670881830 C20 C 0.015387750 0.443527890 0.691691910 C21 C 0.296135150 0.389315980 0.561313130 C22 C 0.319487040 0.504761610 0.519523300 C23 C 0.315759820 0.429730230 0.471180910 H1 H 0.226949800 -0.039485120 0.601000180 H2 H 0.387893730 -0.154253970 0.646312660 H3 H 0.039744060 -0.003284950 0.653109670 H4 H 0.245899600 -0.012747950 0.501755320 H5 H 0.577394970 -0.200150340 0.699212220 H6 H -0.155768640 0.117790150 0.713501800 H7 H 0.278447270 0.097815540 0.394787300 H8 H 0.315882660 0.585880060 0.622473890 H9 H 0.481740610 0.505661710 0.668972790 H10 H 0.133591580 0.656634660 0.675769920 H11 H 0.339746090 0.647170110 0.524415610 H12 H 0.653629850 0.335923910 0.717619810 H13 H -0.079535380 0.653865820 0.731908630 H14 H 0.354679920 0.633891170 0.413194940 O1 O 0.723363470 0.003534180 0.738721600 O2 O -0.239603110 0.421133250 0.757484630 O3 O 0.330723440 0.394891050 0.338875560 N1 N 0.572750980 -0.063201990 0.697206640 N2 N -0.113033920 0.234189220 0.710579250 N3 N 0.293090380 0.215519260 0.412460650 N4 N 0.613808930 0.225512920 0.707120360 N5 N -0.071975780 0.522903990 0.720493290 N6 N 0.334148720 0.504234310 0.422374550 #END data_T2_00655 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 24.83 _cell_length_b 24.83 _cell_length_c 24.83 _cell_angle_alpha 118.9013 _cell_angle_beta 118.9013 _cell_angle_gamma 118.9013 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.507790510 0.405389920 0.166031970 C2 C 0.580804090 0.416376310 0.178932080 C3 C 0.504412670 0.313563390 0.049559760 C4 C 0.591767000 0.343912010 0.086801010 C5 C 0.681479860 0.341757660 0.082773330 C6 C 0.492150720 0.374627790 0.203375880 C7 C 0.341188180 0.236685290 0.094549740 C8 C 0.353964490 0.231912200 0.152354260 C9 C 0.306048070 0.164954720 0.186285090 C10 C 0.649668560 0.587227810 0.318542160 C11 C 0.631173700 0.628056740 0.306546730 C12 C 0.776451460 0.802097230 0.461201440 C13 C 0.973081550 1.065157570 0.673877350 C14 C 0.799143630 0.642351140 0.462507990 C15 C 0.739329660 0.545307290 0.340245110 C16 C 0.826874780 0.575826060 0.377691790 C17 C 0.750661170 0.473142790 0.248489080 C18 C 0.650677180 0.503559410 0.364689810 C19 C 0.663653710 0.498950640 0.422685120 C20 C 0.512858720 0.361142880 0.314042460 C21 C 0.808195270 0.716159690 0.479856300 C22 C 0.953637210 0.890320390 0.634680200 C23 C 0.935345320 0.931327820 0.622889220 H1 H 0.384656290 0.305241280 0.040730930 H2 H 0.381989680 0.214002110 -0.075014770 H3 H 0.218761860 0.137116270 -0.030030950 H4 H 0.508743100 0.528478320 0.181958660 H5 H 0.448685470 0.169737510 -0.132144640 H6 H 0.104980890 0.007884040 -0.037371360 H7 H 0.715653630 0.832011770 0.409007600 H8 H 0.922276670 0.742494940 0.587804420 H9 H 0.949313260 0.675413670 0.502283860 H10 H 0.786088880 0.598530630 0.547271150 H11 H 1.076068060 0.989891000 0.759259100 H12 H 0.909543360 0.544559320 0.336816650 H13 H 0.565839300 0.382707550 0.431591690 H14 H 1.176510790 1.206833350 0.877969540 O1 O 0.687149320 0.304885630 0.035904690 O2 O 0.235721290 0.092313790 0.160392830 O3 O 1.037803000 1.174749780 0.746677410 N1 N 0.553362430 0.266999970 -0.010246010 N2 N 0.231860550 0.115590850 0.078392580 N3 N 0.803056220 0.886456240 0.495930610 N4 N 0.801567900 0.468868900 0.242323800 N5 N 0.480065800 0.317459160 0.330961960 N6 N 1.051261960 1.088325100 0.748500440 #END data_T2_00656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7933 _cell_length_b 17.1831 _cell_length_c 16.7138 _cell_angle_alpha 90.0 _cell_angle_beta 62.2497 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066405660 0.301303370 0.528811090 C2 C -0.019487380 0.333129460 0.574304260 C3 C -0.046574210 0.396954660 0.632095090 C4 C -0.127307230 0.416767330 0.666666930 C5 C -0.252895380 0.472542930 0.740629460 C6 C 0.060133380 0.215756600 0.556639790 C7 C 0.100003860 0.180864790 0.599586790 C8 C 0.086248750 0.101937990 0.619300650 C9 C 0.084278760 -0.024509870 0.665829650 C10 C 0.093322820 0.301469670 0.427203860 C11 C 0.161081100 0.338675380 0.361320970 C12 C 0.175216430 0.331869380 0.272181070 C13 C 0.224717690 0.338530580 0.117811600 C14 C -0.029015030 0.222983030 0.487465860 C15 C -0.071405740 0.290515230 0.551808140 C16 C -0.152183250 0.310271730 0.586335150 C17 C -0.179346310 0.374054080 0.644118490 C18 C 0.008214620 0.173142040 0.534143670 C19 C -0.005606420 0.094181080 0.553826460 C20 C 0.034209470 0.059224510 0.596752400 C21 C 0.041404010 0.258855180 0.404707620 C22 C 0.055471430 0.251992000 0.315561010 C23 C 0.123177490 0.289156210 0.249632620 H1 H 0.106730730 0.334404810 0.546287140 H2 H -0.006471960 0.429867590 0.649459380 H3 H 0.140101320 0.213778820 0.616957600 H4 H 0.201173070 0.371590440 0.378699490 H5 H -0.154478220 0.516707970 0.753682330 H6 H 0.154212010 0.061653400 0.685194340 H7 H 0.282768480 0.394029830 0.183495780 H8 H -0.069344480 0.189883870 0.469994570 H9 H -0.192275400 0.277362390 0.568951820 H10 H -0.045703260 0.061272750 0.536449530 H11 H 0.015369250 0.219084310 0.298191740 H12 H -0.305413000 0.392822080 0.688282890 H13 H 0.003278650 -0.062233400 0.619793300 H14 H 0.131834540 0.270142410 0.118096070 O1 O -0.307880430 0.515137960 0.787699780 O2 O 0.097571170 -0.082547980 0.697735280 O3 O 0.266414750 0.354014140 0.038791460 N1 N -0.173230200 0.475681530 0.724831480 N2 N 0.115505230 0.050032250 0.660780560 N3 N 0.235768210 0.360910380 0.191498660 N4 N -0.254519390 0.408959990 0.689608950 N5 N 0.034215620 -0.016689290 0.625558600 N6 N 0.154478600 0.294188930 0.156276410 #END data_T2_00657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2682 _cell_length_b 17.8974 _cell_length_c 9.7944 _cell_angle_alpha 90.0 _cell_angle_beta 73.1102 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850861440 0.469791290 0.883884020 C2 C 0.778650800 0.512366020 0.823850420 C3 C 0.780973840 0.588611580 0.795114570 C4 C 0.708393180 0.616812440 0.740490350 C5 C 0.607125240 0.689843490 0.651003300 C6 C 0.789237930 0.430974600 1.019430390 C7 C 0.800455310 0.438773080 1.155197220 C8 C 0.736777990 0.398504870 1.265104170 C9 C 0.651953620 0.345168950 1.479251740 C10 C 0.893585850 0.407554220 0.776854600 C11 C 0.992539420 0.395678870 0.708610030 C12 C 1.016618580 0.335737110 0.614448360 C13 C 1.093755700 0.246094590 0.451962860 C14 C 0.717616290 0.384282080 0.837820390 C15 C 0.706152100 0.465840250 0.798787150 C16 C 0.633501690 0.493972130 0.744132460 C17 C 0.635725940 0.570178520 0.715368730 C18 C 0.716738630 0.384448580 0.994367140 C19 C 0.652981540 0.344132750 1.104214460 C20 C 0.664110400 0.351870910 1.239982890 C21 C 0.821086580 0.361028180 0.751791100 C22 C 0.845066390 0.301039060 0.657627890 C23 C 0.943951540 0.289103260 0.589326750 H1 H 0.907172480 0.505931920 0.903351390 H2 H 0.836972850 0.624539180 0.814461540 H3 H 0.856449250 0.474705130 1.174546830 H4 H 1.048527370 0.431616040 0.727963270 H5 H 0.727474890 0.735264700 0.705164460 H6 H 0.768522160 0.419708380 1.463424670 H7 H 1.172982730 0.329020580 0.522927070 H8 H 0.661301550 0.348145620 0.818352330 H9 H 0.577517750 0.458035630 0.724765790 H10 H 0.596992600 0.308200590 1.084850450 H11 H 0.789071370 0.265111730 0.638268070 H12 H 0.516709990 0.600007430 0.632301600 H13 H 0.557758370 0.284449620 1.390562230 H14 H 0.962217810 0.193762230 0.450066540 O1 O 0.571266460 0.743049950 0.608521730 O2 O 0.625187100 0.328580620 1.604442540 O3 O 1.156416560 0.209475220 0.369150590 N1 N 0.689333010 0.688508400 0.700757610 N2 N 0.727718730 0.393349760 1.410027540 N3 N 1.106045060 0.308508200 0.530338500 N4 N 0.575821000 0.615662440 0.661515580 N5 N 0.614206210 0.320504130 1.370785830 N6 N 0.992532620 0.235662450 0.491096340 #END data_T2_00658 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 15.0911 _cell_length_b 9.9511 _cell_length_c 40.6305 _cell_angle_alpha 90.0 _cell_angle_beta 29.9153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224465140 0.382123680 0.298809220 C2 C 0.205603460 0.534844240 0.307357610 C3 C 0.192860770 0.608744220 0.340445850 C4 C 0.176458980 0.747461710 0.342749110 C5 C 0.147745980 0.975186940 0.360454210 C6 C 0.069940240 0.333933740 0.327135390 C7 C -0.056923060 0.238867980 0.376865910 C8 C -0.187454140 0.208574410 0.395808090 C9 C -0.426772200 0.124375140 0.444212790 C10 C 0.393448890 0.356422140 0.224457620 C11 C 0.538633780 0.280312700 0.187848570 C12 C 0.680220760 0.268990060 0.120430550 C13 C 0.943124770 0.219810400 0.009449230 C14 C 0.217990630 0.497401220 0.244018080 C15 C 0.202080820 0.597566640 0.277545600 C16 C 0.185695150 0.736330250 0.279804350 C17 C 0.172928250 0.810329990 0.312867770 C18 C 0.066417290 0.396656610 0.297323300 C19 C -0.064088760 0.366455610 0.316223820 C20 C -0.190985440 0.271442830 0.365926880 C21 C 0.389926220 0.419145110 0.194645430 C22 C 0.531467740 0.407899490 0.127206920 C23 C 0.676690140 0.331858150 0.090549240 H1 H 0.227199180 0.333408330 0.321966650 H2 H 0.195598780 0.560297270 0.363463520 H3 H -0.054193800 0.190428420 0.399887330 H4 H 0.541352290 0.231881430 0.210874520 H5 H 0.159079030 0.838771810 0.396263170 H6 H -0.366882370 0.059841490 0.472939450 H7 H 0.887257470 0.147243610 0.074917390 H8 H 0.215252240 0.546124350 0.220863010 H9 H 0.182992150 0.784766260 0.256773960 H10 H -0.066800410 0.414898820 0.293197110 H11 H 0.528744890 0.456350500 0.104184790 H12 H 0.148838090 1.021115770 0.309595250 H13 H -0.377122050 0.242182820 0.386270740 H14 H 0.877014850 0.329585270 -0.011750360 O1 O 0.132865080 1.083585440 0.378482100 O2 O -0.557937160 0.060500460 0.479185540 O3 O 1.089296800 0.175312650 -0.043589530 N1 N 0.161080510 0.849163040 0.370994210 N2 N -0.330911670 0.120576800 0.442722780 N3 N 0.842162450 0.202296250 0.070424290 N4 N 0.155565300 0.947368300 0.324317140 N5 N -0.336427740 0.218782660 0.396046030 N6 N 0.836646940 0.300502210 0.023747320 #END data_T2_00659 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 10.2151 _cell_length_b 12.5894 _cell_length_c 29.9272 _cell_angle_alpha 90.0 _cell_angle_beta 117.6271 _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 0.183335550 0.735893480 0.536059310 C2 C 0.252721240 0.841079960 0.532400660 C3 C 0.205201850 0.904492940 0.489600110 C4 C 0.283450820 0.997693520 0.493997810 C5 C 0.372978280 1.156695360 0.481503080 C6 C 0.307357580 0.653413590 0.554247460 C7 C 0.305801410 0.558992420 0.529817510 C8 C 0.430016650 0.494321550 0.552593620 C9 C 0.604360430 0.361965800 0.574019180 C10 C 0.142924570 0.749414630 0.578967130 C11 C 0.003095740 0.735758250 0.575317390 C12 C -0.010997540 0.751880600 0.618876900 C13 C -0.091915480 0.768642270 0.678659460 C14 C 0.407084570 0.788864460 0.620047100 C15 C 0.374463220 0.869901380 0.578098550 C16 C 0.452841320 0.963119780 0.582555650 C17 C 0.405475780 1.026582020 0.539801930 C18 C 0.429100490 0.682235190 0.599945620 C19 C 0.553443500 0.617620080 0.622773970 C20 C 0.552042150 0.523209970 0.598397790 C21 C 0.264667420 0.778236350 0.624665310 C22 C 0.250736630 0.794385390 0.668273320 C23 C 0.111027110 0.780769020 0.664680950 H1 H 0.088774710 0.713509070 0.500562960 H2 H 0.111170080 0.882233600 0.454309770 H3 H 0.211774690 0.536736650 0.494525150 H4 H -0.090924930 0.713506260 0.540022660 H5 H 0.189443920 1.081482330 0.423236510 H6 H 0.401268140 0.353900530 0.507937880 H7 H -0.236169450 0.726236560 0.603730860 H8 H 0.501648230 0.811253800 0.655541760 H9 H 0.546854290 0.985379200 0.617850910 H10 H 0.647461460 0.639882940 0.658067260 H11 H 0.344761010 0.816651510 0.703564360 H12 H 0.543366400 1.165270880 0.556087140 H13 H 0.755189940 0.437687350 0.640789140 H14 H 0.117753950 0.810022910 0.736581850 O1 O 0.388725060 1.236524980 0.461955880 O2 O 0.666934640 0.280888760 0.573208710 O3 O -0.170298810 0.769940360 0.699024100 N1 N 0.266489080 1.077488100 0.459600800 N2 N 0.464635550 0.396925520 0.538825600 N3 N -0.131601690 0.745168840 0.628432160 N4 N 0.457101810 1.122614230 0.531150540 N5 N 0.655248850 0.442051900 0.610375200 N6 N 0.059011510 0.790295410 0.699981890 #END data_T2_00660 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 23.5614 _cell_length_b 23.5614 _cell_length_c 21.0582 _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 0.069780600 0.610389870 0.126444690 C2 C 0.050859480 0.595876170 0.194007590 C3 C -0.003327910 0.578837800 0.212139820 C4 C -0.012040030 0.567523590 0.276242230 C5 C -0.047979290 0.544153310 0.374485180 C6 C 0.093668750 0.670704870 0.129302610 C7 C 0.075481010 0.716605620 0.093020110 C8 C 0.102781470 0.768241190 0.102691790 C9 C 0.133308150 0.861040880 0.100475240 C10 C 0.120159170 0.571544890 0.111939290 C11 C 0.124235650 0.534051270 0.061072560 C12 C 0.173802780 0.502269200 0.056159720 C13 C 0.245423140 0.441111890 0.027028560 C14 C 0.150708750 0.620572170 0.208215410 C15 C 0.094892660 0.601416380 0.238499030 C16 C 0.086241330 0.590107300 0.302641470 C17 C 0.032095510 0.573076630 0.320837110 C18 C 0.137702170 0.676245190 0.173794370 C19 C 0.165051110 0.727875180 0.183522800 C20 C 0.146917050 0.773794410 0.147286820 C21 C 0.164192630 0.577085110 0.156431090 C22 C 0.213805260 0.545320890 0.151574720 C23 C 0.217938240 0.507822230 0.100754490 H1 H 0.035576830 0.606086510 0.091887880 H2 H -0.037331670 0.574554950 0.177775100 H3 H 0.041474260 0.712324050 0.058658860 H4 H 0.090225460 0.529771410 0.026715260 H5 H -0.098614590 0.542126390 0.292308620 H6 H 0.067358440 0.832236100 0.041447150 H7 H 0.169991000 0.447786010 -0.025781480 H8 H 0.184909880 0.624875460 0.242775480 H9 H 0.120251720 0.594381740 0.336999290 H10 H 0.199058600 0.732150930 0.217884020 H11 H 0.247809470 0.549598590 0.185939780 H12 H 0.029396400 0.558232560 0.421652150 H13 H 0.195370390 0.848342380 0.170789610 H14 H 0.298002600 0.463893090 0.103561380 O1 O -0.080012620 0.529714050 0.416424800 O2 O 0.137986640 0.910752070 0.086929500 O3 O 0.272783690 0.405798360 -0.001365490 N1 N -0.059717750 0.550057450 0.309892430 N2 N 0.095525600 0.821424040 0.075246730 N3 N 0.191533380 0.461829950 0.012351200 N4 N 0.009225520 0.558731740 0.379553210 N5 N 0.164468670 0.830098490 0.144907820 N6 N 0.260476570 0.470504240 0.082012300 #END data_T2_00661 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 15.6315 _cell_length_b 15.6315 _cell_length_c 15.6315 _cell_angle_alpha 92.5838 _cell_angle_beta 92.5838 _cell_angle_gamma 92.5838 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354344060 0.770640260 0.822134700 C2 C 0.257090780 0.774789060 0.808874850 C3 C 0.201502510 0.709551620 0.772800630 C4 C 0.114769820 0.725958780 0.766356900 C5 C -0.031710950 0.720598680 0.741509260 C6 C 0.393319530 0.846121590 0.775798200 C7 C 0.452299920 0.840878930 0.711893960 C8 C 0.480166580 0.917295170 0.677623250 C9 C 0.545188200 1.022680040 0.601431190 C10 C 0.374751230 0.790349900 0.917810020 C11 C 0.418086760 0.738196390 0.973321760 C12 C 0.430297900 0.767686410 1.058496030 C13 C 0.466421120 0.786462740 1.202751220 C14 C 0.298962590 0.915911290 0.874876920 C15 C 0.226957810 0.853831200 0.837572040 C16 C 0.140207840 0.870333810 0.831174470 C17 C 0.084566760 0.805184650 0.795120860 C18 C 0.363186330 0.925164270 0.804495450 C19 C 0.391004440 1.001662740 0.770268370 C20 C 0.449963460 0.996521290 0.706387010 C21 C 0.344617960 0.869392590 0.946507400 C22 C 0.356791700 0.898979390 1.031695700 C23 C 0.400094940 0.846912110 1.087259970 H1 H 0.377747090 0.709244190 0.799842840 H2 H 0.224778230 0.648505470 0.750646170 H3 H 0.475570770 0.779832290 0.689734560 H4 H 0.441352160 0.677149260 0.951156380 H5 H 0.042371340 0.616070600 0.708838430 H6 H 0.570530530 0.892627510 0.580603110 H7 H 0.498398410 0.676363100 1.131106980 H8 H 0.275554400 0.977306080 0.897165730 H9 H 0.116939080 0.931377270 0.853346130 H10 H 0.367730940 1.062705750 0.792435150 H11 H 0.333513100 0.960022250 1.053856410 H12 H -0.045230050 0.845858040 0.792265440 H13 H 0.482930920 1.122415530 0.664031100 H14 H 0.410798620 0.906151570 1.214533640 O1 O -0.104262960 0.695763070 0.719845590 O2 O 0.589446820 1.059003220 0.551424550 O3 O 0.494695720 0.774949500 1.274474680 N1 N 0.043362700 0.676341290 0.734424080 N2 N 0.537386020 0.935027650 0.614465780 N3 N 0.469938610 0.732750410 1.129390450 N4 N -0.003816870 0.800098480 0.779355720 N5 N 0.490206060 1.058784880 0.659396970 N6 N 0.422758600 0.856507660 1.174321940 #END data_T2_00662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1529 _cell_length_b 11.0174 _cell_length_c 14.9278 _cell_angle_alpha 109.8457 _cell_angle_beta 74.576 _cell_angle_gamma 61.4804 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659818470 0.434694880 0.765246180 C2 C 0.785110310 0.389689030 0.665988470 C3 C 0.932990680 0.286680880 0.630582770 C4 C 1.030385010 0.261043580 0.538035180 C5 C 1.232186050 0.179970020 0.392185530 C6 C 0.553398800 0.623737830 0.840977830 C7 C 0.506410010 0.717583680 0.952747430 C8 C 0.408880890 0.888840060 1.007407090 C9 C 0.250936710 1.171127010 1.133231430 C10 C 0.579477990 0.384787250 0.719253380 C11 C 0.554471370 0.277661470 0.728631910 C12 C 0.478942360 0.247886690 0.680868030 C13 C 0.361609120 0.159145540 0.617654680 C14 C 0.569937020 0.572364220 0.663596600 C15 C 0.736205450 0.464595110 0.610680920 C16 C 0.833512070 0.439049670 0.518079680 C17 C 0.981366540 0.336123700 0.482598980 C18 C 0.504493700 0.698644540 0.785669980 C19 C 0.406930660 0.869953910 0.840242990 C20 C 0.359862300 0.963920720 0.951970950 C21 C 0.530572940 0.459693780 0.663945350 C22 C 0.454992410 0.430031190 0.616128300 C23 C 0.429923930 0.322966630 0.625431950 H1 H 0.697809390 0.376510900 0.808204170 H2 H 0.970753520 0.228822340 0.673295310 H3 H 0.544181380 0.659726020 0.995458080 H4 H 0.592252360 0.219805350 0.771340760 H5 H 1.251110420 0.098426780 0.499807060 H6 H 0.352762780 1.005832470 1.178239120 H7 H 0.454119020 0.079342500 0.706208700 H8 H 0.531955060 0.630545780 0.620635010 H9 H 0.795736650 0.496891680 0.475362620 H10 H 0.369163530 0.927796850 0.797524140 H11 H 0.417234180 0.487876500 0.573408110 H12 H 1.108937080 0.316189900 0.339019370 H13 H 0.210586240 1.223596730 1.017452700 H14 H 0.311942770 0.297108620 0.545423020 O1 O 1.357162030 0.114467400 0.326949190 O2 O 0.177228390 1.306283810 1.218027880 O3 O 0.310371050 0.089386600 0.598035860 N1 N 1.181786400 0.167799430 0.481770450 N2 N 0.341500890 1.016574720 1.116362110 N3 N 0.436267590 0.149994640 0.674864470 N4 N 1.105215550 0.285080590 0.395174660 N5 N 0.264930660 1.133856120 1.029766200 N6 N 0.359697290 0.267275760 0.588268280 #END data_T2_00663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6683 _cell_length_b 19.1381 _cell_length_c 51.7228 _cell_angle_alpha 26.7098 _cell_angle_beta 116.4031 _cell_angle_gamma 140.5694 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.887853060 0.990133400 0.195226190 C2 C 0.705914380 0.711588680 0.245565020 C3 C 0.356186470 0.338181390 0.326642230 C4 C 0.240179900 0.130128370 0.361673730 C5 C -0.076005010 -0.326123180 0.446453880 C6 C 1.033254620 1.019204740 0.216104850 C7 C 0.958799900 0.904460660 0.272419910 C8 C 1.118161620 0.955178230 0.282670520 C9 C 1.310205050 0.976547470 0.321702280 C10 C 1.208871720 1.440959370 0.067942760 C11 C 1.282006250 1.680769090 -0.000314970 C12 C 1.588971440 2.086103940 -0.114663820 C13 C 2.053419350 2.761939990 -0.305590230 C14 C 1.303822270 1.284511020 0.113259690 C15 C 0.932244220 0.871760620 0.200966790 C16 C 0.816570760 0.663991480 0.235923710 C17 C 0.467035850 0.290672660 0.316971810 C18 C 1.259585590 1.179377150 0.171506500 C19 C 1.419188510 1.230273540 0.181700540 C20 C 1.345017700 1.115722040 0.237968770 C21 C 1.435202920 1.601132130 0.023344280 C22 C 1.742392300 2.006579920 -0.091033710 C23 C 1.815827100 2.246648180 -0.159365720 H1 H 0.712043420 0.865708090 0.229870430 H2 H 0.181414350 0.214519960 0.361074440 H3 H 0.784006270 0.780767580 0.306859950 H4 H 1.107187640 1.557038940 0.034134350 H5 H -0.305969550 -0.435279070 0.486587290 H6 H 0.963137730 0.757361090 0.372366560 H7 H 1.643485370 2.391808550 -0.201904590 H8 H 1.479612650 1.408910250 0.078621290 H9 H 0.991389880 0.787732380 0.201469060 H10 H 1.593986570 1.353983390 0.147253600 H11 H 1.917166590 2.130253720 -0.125471490 H12 H 0.352004710 0.030363870 0.356933710 H13 H 1.621118870 1.223013020 0.242710990 H14 H 2.301464080 2.857455580 -0.331558620 O1 O -0.313250940 -0.622408470 0.505614960 O2 O 1.353671280 0.944094730 0.355581440 O3 O 2.247232910 3.090800150 -0.398680310 N1 N -0.084822920 -0.241240240 0.439377730 N2 N 1.102242320 0.874280390 0.332551480 N3 N 1.738682210 2.403163040 -0.204615390 N4 N 0.269544460 0.009543100 0.369549660 N5 N 1.456608110 1.125061150 0.262724070 N6 N 2.093048700 2.653944830 -0.274443140 #END data_T2_00664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.2963 _cell_length_b 13.8433 _cell_length_c 10.1043 _cell_angle_alpha 90.0 _cell_angle_beta 51.1594 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795300690 0.900951990 0.152090200 C2 C 0.762243250 0.968020330 0.302364150 C3 C 0.766411530 0.950939370 0.432693500 C4 C 0.732614590 1.021185630 0.558323980 C5 C 0.686796790 1.112698600 0.792270180 C6 C 0.720003750 0.880162110 0.156229290 C7 C 0.688636700 0.789185860 0.163675720 C8 C 0.619303840 0.785523180 0.166376130 C9 C 0.507915210 0.740636210 0.173428290 C10 C 0.857486160 0.960927430 -0.008108920 C11 C 0.941728400 0.937882300 -0.138809220 C12 C 0.988034010 1.002170280 -0.274279360 C13 C 1.090067530 1.082695500 -0.522227890 C14 C 0.727771090 1.056322020 0.143655070 C15 C 0.725500400 1.052557300 0.297774260 C16 C 0.691671630 1.122898890 0.423357460 C17 C 0.695786370 1.105919170 0.553723420 C18 C 0.683260550 0.964699570 0.151639610 C19 C 0.613896000 0.961147250 0.154339870 C20 C 0.582475290 0.870256780 0.161775900 C21 C 0.820743050 1.045465030 -0.012698720 C22 C 0.866987950 1.109842600 -0.148144950 C23 C 0.951205920 1.086903650 -0.278880030 H1 H 0.823839200 0.835289070 0.155660930 H2 H 0.794796320 0.885653110 0.436221470 H3 H 0.717017140 0.723899650 0.167217120 H4 H 0.970103560 0.872595900 -0.135252170 H5 H 0.746522230 0.978490280 0.744488350 H6 H 0.582761440 0.637865990 0.177919200 H7 H 1.115718950 0.951030000 -0.458918730 H8 H 0.699230090 1.121986140 0.140095600 H9 H 0.663302780 1.188190150 0.419796690 H10 H 0.585522850 1.026438540 0.150792260 H11 H 0.838609350 1.175133560 -0.151677290 H12 H 0.639705130 1.224252170 0.731145350 H13 H 0.475945060 0.883627530 0.164572400 H14 H 1.008901260 1.196791010 -0.472263510 O1 O 0.671663750 1.139838920 0.922733010 O2 O 0.456581380 0.692451360 0.178561080 O3 O 1.156586490 1.103776680 -0.657868540 N1 N 0.726307110 1.027263130 0.703274780 N2 N 0.573119800 0.708648550 0.173338800 N3 N 1.071630460 1.001560680 -0.422372000 N4 N 0.668778500 1.159623730 0.696088230 N5 N 0.515590760 0.841009170 0.166153390 N6 N 1.014101600 1.133921560 -0.429557730 #END data_T2_00665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.2239 _cell_length_b 14.8328 _cell_length_c 19.4057 _cell_angle_alpha 90.0 _cell_angle_beta 31.6383 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252583910 1.043037100 0.262116420 C2 C 0.246556990 1.006665790 0.344463520 C3 C 0.180124720 1.003167490 0.481008420 C4 C 0.186592350 0.967456470 0.537615460 C5 C 0.166701940 0.915627970 0.676999130 C6 C 0.313890550 1.116801060 0.174604250 C7 C 0.304087450 1.205939010 0.168299890 C8 C 0.367199510 1.262879000 0.082015400 C9 C 0.451847170 1.382032710 -0.042318720 C10 C 0.286009950 0.966437380 0.169983910 C11 C 0.252748610 0.929118780 0.159833940 C12 C 0.292392740 0.859567510 0.069712810 C13 C 0.333726250 0.745266760 -0.061696640 C14 C 0.382301220 0.985718950 0.119842820 C15 C 0.317136360 0.975478920 0.267052090 C16 C 0.323692480 0.939729190 0.323543560 C17 C 0.257335790 0.936197040 0.460024100 C18 C 0.384470380 1.085614090 0.097192400 C19 C 0.447656650 1.142499990 0.010833600 C20 C 0.437943130 1.231619750 0.004423930 C21 C 0.356589780 0.935250250 0.092572040 C22 C 0.396317050 0.865680330 0.002368450 C23 C 0.363136030 0.828308110 -0.007878440 H1 H 0.197760910 1.067261320 0.322248820 H2 H 0.125616240 1.027247010 0.540787300 H3 H 0.249577400 1.230020640 0.228086080 H4 H 0.198236790 0.953203200 0.219628480 H5 H 0.076846820 0.969303320 0.748453610 H6 H 0.337900070 1.396295380 0.089906590 H7 H 0.229751570 0.813328840 0.072193830 H8 H 0.437122260 0.961494770 0.059717720 H9 H 0.378201830 0.915636670 0.263752180 H10 H 0.502164480 1.118409570 -0.048950640 H11 H 0.450823420 0.841592990 -0.057408040 H12 H 0.282031650 0.878638260 0.523407220 H13 H 0.543085720 1.305630380 -0.135142450 H14 H 0.434937370 0.722665060 -0.152854790 O1 O 0.136184380 0.895637560 0.775395550 O2 O 0.479063160 1.456460260 -0.089573930 O3 O 0.337012300 0.690766650 -0.112824730 N1 N 0.133103190 0.954220640 0.667775950 N2 N 0.377285720 1.353626330 0.051794100 N3 N 0.276137270 0.808350030 0.035196720 N4 N 0.243610130 0.905390860 0.546571990 N5 N 0.487792590 1.304796770 -0.069409360 N6 N 0.386644220 0.759520180 -0.086006880 #END data_T2_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 14.5125 _cell_length_b 30.2205 _cell_length_c 7.4231 _cell_angle_alpha 90.0 _cell_angle_beta 120.764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751878910 0.432717770 0.328069690 C2 C 0.863134990 0.424020050 0.518564020 C3 C 0.956697830 0.416719940 0.514329190 C4 C 1.050283970 0.409413650 0.705491720 C5 C 1.223000680 0.395921810 0.972996410 C6 C 0.677983150 0.397312320 0.333411760 C7 C 0.615832010 0.367544070 0.173462160 C8 C 0.553662550 0.337769110 0.208871550 C9 C 0.438921730 0.282816900 0.188918770 C10 C 0.714517850 0.476826870 0.369947790 C11 C 0.683129540 0.513923250 0.240763260 C12 C 0.651739990 0.551029750 0.306953010 C13 C 0.593812490 0.619513950 0.343815090 C14 C 0.751879750 0.432717340 0.675686190 C15 C 0.863135250 0.424019870 0.707702330 C16 C 0.956698670 0.416719520 0.899061980 C17 C 1.050284300 0.409413480 0.895069790 C18 C 0.677983460 0.397312060 0.522551300 C19 C 0.615833060 0.367543640 0.558199210 C20 C 0.553662840 0.337768810 0.398450010 C21 C 0.714518220 0.476826670 0.559087550 C22 C 0.683130460 0.513922740 0.625498010 C23 C 0.651740270 0.551029600 0.496530630 H1 H 0.751881980 0.432717250 0.181161110 H2 H 0.956693300 0.416724620 0.368251720 H3 H 0.615833580 0.367546310 0.027390790 H4 H 0.683137950 0.513922540 0.094698590 H5 H 1.183190710 0.399032160 0.658260200 H6 H 0.465356250 0.295487530 -0.059573230 H7 H 0.607186200 0.603732380 0.082262210 H8 H 0.751883340 0.432716510 0.822601440 H9 H 0.956695310 0.416723910 1.045131550 H10 H 0.615835650 0.367545630 0.704274730 H11 H 0.683139350 0.513921680 0.771579970 H12 H 1.183191860 0.399031590 1.208114340 H13 H 0.465355040 0.295487360 0.490278840 H14 H 0.607185090 0.603731470 0.632114510 O1 O 1.318380500 0.388471340 1.068375900 O2 O 0.375542780 0.252476000 0.125539810 O3 O 0.561840970 0.657335740 0.311844710 N1 N 1.155318230 0.401213180 0.757246620 N2 N 0.483877730 0.304354690 0.085807340 N3 N 0.616510710 0.592676220 0.218445190 N4 N 1.155318700 0.401212940 1.053382760 N5 N 0.483878650 0.304354220 0.381944070 N6 N 0.616511670 0.592675880 0.514582220 #END data_T2_00667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.6924 _cell_length_b 12.1277 _cell_length_c 14.9464 _cell_angle_alpha 90.0 _cell_angle_beta 117.08 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347526310 0.800972990 0.763435930 C2 C 0.397154650 0.796463890 0.852354240 C3 C 0.408150320 0.762650240 0.949496140 C4 C 0.455677100 0.764474690 1.020074610 C5 C 0.527444920 0.752303390 1.161944530 C6 C 0.340391220 0.919743890 0.724837660 C7 C 0.303648560 0.989624510 0.714743540 C8 C 0.303424710 1.095159310 0.678051810 C9 C 0.287064450 1.274375990 0.621941320 C10 C 0.349471710 0.730052760 0.680759200 C11 C 0.320377690 0.640406370 0.633632170 C12 C 0.327806980 0.586370510 0.559906130 C13 C 0.325573320 0.471081640 0.435449900 C14 C 0.412510710 0.864371850 0.716130190 C15 C 0.432512680 0.830959230 0.826614940 C16 C 0.480073330 0.832818350 0.897139230 C17 C 0.491117350 0.799050160 0.994275500 C18 C 0.375749490 0.954239600 0.699098300 C19 C 0.375572400 1.059793300 0.662386290 C20 C 0.338865030 1.129735190 0.652252750 C21 C 0.384830020 0.764548330 0.655019810 C22 C 0.392301080 0.710575010 0.581275190 C23 C 0.363247120 0.620945870 0.534107010 H1 H 0.320063250 0.774179320 0.783432080 H2 H 0.380841540 0.736000590 0.969367010 H3 H 0.276341760 0.962978160 0.734621720 H4 H 0.293073050 0.613764210 0.653518750 H5 H 0.463591850 0.708951030 1.163685260 H6 H 0.243520260 1.186905520 0.669301250 H7 H 0.278783760 0.451483010 0.498592110 H8 H 0.439975870 0.891166230 0.696140790 H9 H 0.507379400 0.859450530 0.877253390 H10 H 0.402880380 1.086428780 0.642507580 H11 H 0.419611140 0.737215120 0.561404490 H12 H 0.566383100 0.809234180 1.088857560 H13 H 0.346310810 1.287188640 0.594471210 H14 H 0.381574400 0.551767750 0.423762800 O1 O 0.557291880 0.736034890 1.247413240 O2 O 0.268239350 1.363791630 0.598061160 O3 O 0.314559850 0.397856770 0.373857040 N1 N 0.478584990 0.736833200 1.121441400 N2 N 0.272736930 1.183910660 0.659015200 N3 N 0.305711870 0.496032230 0.499315270 N4 N 0.533945480 0.790842840 1.081141070 N5 N 0.328097590 1.237920680 0.618715430 N6 N 0.361072590 0.550041970 0.459015370 #END data_T2_00668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1597 _cell_length_b 9.7884 _cell_length_c 33.0531 _cell_angle_alpha 90.0 _cell_angle_beta 33.4989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556805070 0.780100080 0.396640790 C2 C 0.344122130 0.824608110 0.472046530 C3 C 0.288360020 0.909693690 0.520932090 C4 C 0.086320210 0.938198250 0.587081780 C5 C -0.222716890 1.015490930 0.701642090 C6 C 0.555364810 0.623827310 0.397204720 C7 C 0.677252410 0.540040470 0.383154150 C8 C 0.652913190 0.399638330 0.386346000 C9 C 0.671845490 0.165218710 0.384706230 C10 C 0.593001490 0.823028090 0.341648230 C11 C 0.746485000 0.906782290 0.280901590 C12 C 0.753738870 0.933971070 0.237390500 C13 C 0.830971210 1.008861630 0.149559060 C14 C 0.296607030 0.679420660 0.427325720 C15 C 0.202548400 0.769828280 0.488742080 C16 C 0.000379810 0.798264360 0.554893270 C17 C -0.055582700 0.883291160 0.603816180 C18 C 0.413790060 0.569047010 0.413900470 C19 C 0.389268880 0.428610130 0.417115810 C20 C 0.511009860 0.344730800 0.403080540 C21 C 0.451426610 0.768247940 0.358343980 C22 C 0.458503160 0.795352280 0.314863070 C23 C 0.611836360 0.879064110 0.254124790 H1 H 0.666766500 0.822651040 0.383675040 H2 H 0.397709070 0.952007000 0.508031320 H3 H 0.786590970 0.582353290 0.370259000 H4 H 0.855811650 0.949094100 0.268012900 H5 H 0.037948170 1.070975290 0.652896960 H6 H 0.856936440 0.292549440 0.362733920 H7 H 1.002578810 1.064922930 0.147472780 H8 H 0.186635530 0.636871960 0.440296340 H9 H -0.108949330 0.755964420 0.567781170 H10 H 0.279929480 0.386309630 0.430009200 H11 H 0.349152240 0.753050080 0.327762760 H12 H -0.373628640 0.911722220 0.701433710 H13 H 0.445362910 0.133295370 0.411269030 H14 H 0.591004250 0.905667310 0.196008660 O1 O -0.354195690 1.073335490 0.760285370 O2 O 0.721507450 0.050925070 0.379166720 O3 O 0.912781950 1.065398590 0.096442430 N1 N -0.018582310 1.017337890 0.646954120 N2 N 0.747467820 0.289209130 0.375550130 N3 N 0.883735440 1.011637410 0.174186180 N4 N -0.240245970 0.931568630 0.673094530 N5 N 0.525803210 0.203439680 0.401691010 N6 N 0.662070740 0.925868210 0.200326980 #END data_T2_00669 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 25.0319 _cell_length_b 25.0319 _cell_length_c 14.7107 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485015530 0.400402030 0.302397070 C2 C 0.453020910 0.365927560 0.236008570 C3 C 0.458048210 0.310959050 0.224656450 C4 C 0.425120040 0.286845090 0.160467790 C5 C 0.380925620 0.228867550 0.065052040 C6 C 0.511917620 0.443711120 0.245070110 C7 C 0.566482640 0.454159010 0.241328180 C8 C 0.583100670 0.495479470 0.184759610 C9 C 0.630342610 0.558264970 0.103419740 C10 C 0.443922800 0.429121080 0.361854940 C11 C 0.441301620 0.427283160 0.456307020 C12 C 0.400717440 0.456310530 0.497955020 C13 C 0.342385640 0.496405510 0.597881830 C14 C 0.417484420 0.455316590 0.208416820 C15 C 0.416277170 0.395806720 0.184873940 C16 C 0.383306520 0.371737110 0.120641680 C17 C 0.388290850 0.316793680 0.109214310 C18 C 0.475173690 0.473590450 0.193935030 C19 C 0.491740130 0.514937600 0.137312250 C20 C 0.546271510 0.525428130 0.133505790 C21 C 0.407178770 0.459000390 0.310719900 C22 C 0.366559620 0.488061480 0.352291560 C23 C 0.363888310 0.486259060 0.446701700 H1 H 0.513555790 0.377192210 0.342113540 H2 H 0.486423170 0.287885000 0.264156600 H3 H 0.594858180 0.431082360 0.280822760 H4 H 0.469677990 0.404203580 0.495795000 H5 H 0.440277160 0.202250670 0.155466390 H6 H 0.668618370 0.503818310 0.190599520 H7 H 0.404988920 0.447174450 0.643269750 H8 H 0.388943800 0.478523590 0.168696330 H9 H 0.354926300 0.394814590 0.081158220 H10 H 0.463360510 0.538012540 0.097823290 H11 H 0.338180960 0.511133750 0.312795940 H12 H 0.333457490 0.289113750 0.006810130 H13 H 0.561798820 0.590682430 0.041944490 H14 H 0.298169890 0.534038530 0.494613480 O1 O 0.366689030 0.188581150 0.026512400 O2 O 0.666599250 0.584674440 0.072665970 O3 O 0.320336210 0.510270510 0.667215440 N1 N 0.419789750 0.234064090 0.132437930 N2 N 0.633377660 0.516141260 0.165290780 N3 N 0.386794120 0.463171080 0.588711170 N4 N 0.362259590 0.280846220 0.052375920 N5 N 0.575847550 0.562923210 0.085228230 N6 N 0.329263840 0.509953070 0.508648760 #END data_T2_00670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.845 _cell_length_b 26.9477 _cell_length_c 12.6711 _cell_angle_alpha 90.0 _cell_angle_beta 16.6186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370828400 0.880962670 0.314755980 C2 C 0.343661680 0.854578280 0.515832580 C3 C 0.404837090 0.824144350 0.353740020 C4 C 0.366192130 0.803513660 0.585146290 C5 C 0.338444390 0.761146820 0.840445750 C6 C 0.295949410 0.864085390 0.503541320 C7 C 0.316994480 0.841640290 0.331120200 C8 C 0.238210220 0.829006190 0.552194090 C9 C 0.136389340 0.801404370 0.788405670 C10 C 0.351424320 0.936171230 0.403645030 C11 C 0.419125070 0.974336050 0.147232930 C12 C 0.387010680 1.022325210 0.284293710 C13 C 0.371324390 1.106608560 0.365453600 C14 C 0.193224610 0.898423340 1.014856100 C15 C 0.247027270 0.864078720 0.896757650 C16 C 0.208269850 0.843469430 1.128592500 C17 C 0.269333090 0.813036210 0.966956930 C18 C 0.199314330 0.873585810 0.884468950 C19 C 0.120425210 0.860965520 1.105980880 C20 C 0.141350860 0.838528620 0.934005740 C21 C 0.254789230 0.945671720 0.784572870 C22 C 0.222556830 0.993661130 0.922089360 C23 C 0.290151860 1.031847770 0.666103480 H1 H 0.445888660 0.873581970 0.018876870 H2 H 0.479470750 0.816812440 0.059540920 H3 H 0.391627670 0.834304770 0.036926060 H4 H 0.493757640 0.966996250 -0.146955590 H5 H 0.474143080 0.758200160 0.271899570 H6 H 0.289161850 0.795060810 0.224249860 H7 H 0.504248510 1.074468630 -0.162952900 H8 H 0.118164660 0.905801410 1.310738850 H9 H 0.133640480 0.850811930 1.422777000 H10 H 0.045795350 0.868304480 1.400170280 H11 H 0.147926070 1.000995800 1.216284900 H12 H 0.193212220 0.785819280 1.379306750 H13 H 0.008230700 0.822680830 1.331656410 H14 H 0.223316860 1.102087910 0.944454950 O1 O 0.349865540 0.735121230 0.876006480 O2 O 0.106905470 0.783540830 0.813414630 O3 O 0.389410490 1.150522310 0.304851400 N1 N 0.405993210 0.772181590 0.516996710 N2 N 0.232963560 0.806653980 0.472435360 N3 N 0.434143260 1.068008150 0.110250930 N4 N 0.254691610 0.787056600 1.113415550 N5 N 0.081661820 0.821528670 1.068854940 N6 N 0.282841470 1.082882990 0.706670850 #END data_T2_00671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 19.6541 _cell_length_b 15.0036 _cell_length_c 11.5555 _cell_angle_alpha 90.0 _cell_angle_beta 49.0707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222895600 0.323063140 0.474949060 C2 C 0.236498700 0.270076780 0.348055200 C3 C 0.200760390 0.186338910 0.363875140 C4 C 0.221054910 0.149150110 0.234105310 C5 C 0.234061980 0.060177660 0.058152590 C6 C 0.317167800 0.342869610 0.416671910 C7 C 0.349283340 0.320343260 0.490192020 C8 C 0.437442070 0.344389330 0.418141290 C9 C 0.575684630 0.368436940 0.348724020 C10 C 0.183181080 0.412911620 0.483008110 C11 C 0.102617740 0.449262090 0.612289010 C12 C 0.078066820 0.532194170 0.596009460 C13 C 0.008291420 0.664918670 0.629519840 C14 C 0.322582550 0.405919320 0.215943910 C15 C 0.290738450 0.315159070 0.207130380 C16 C 0.311091230 0.278042100 0.077215100 C17 C 0.275420700 0.194337210 0.092852860 C18 C 0.371407980 0.387952080 0.275746080 C19 C 0.459615320 0.412047280 0.203528860 C20 C 0.491808200 0.389576370 0.276888410 C21 C 0.237421190 0.457994160 0.342082230 C22 C 0.212949270 0.540965580 0.325627410 C23 C 0.132432460 0.577381220 0.454757370 H1 H 0.180765640 0.288043180 0.584408990 H2 H 0.158864260 0.151529050 0.472719730 H3 H 0.307389810 0.285527230 0.599030800 H4 H 0.060727460 0.414438860 0.721121110 H5 H 0.158487240 0.020362490 0.287274660 H6 H 0.471240210 0.302582790 0.553301380 H7 H -0.048211760 0.573995150 0.810353860 H8 H 0.364713270 0.440934020 0.106479030 H9 H 0.352974580 0.312866690 -0.031615590 H10 H 0.501501240 0.446865820 0.094692460 H11 H 0.254838780 0.575777170 0.216784320 H12 H 0.316170370 0.151423300 -0.122415420 H13 H 0.628923270 0.433645460 0.143612790 H14 H 0.109472460 0.705056950 0.400664320 O1 O 0.226233480 -0.001432610 -0.000012190 O2 O 0.637010010 0.369254720 0.349405160 O3 O -0.045259650 0.725729620 0.687020180 N1 N 0.197148470 0.068608790 0.209755030 N2 N 0.489697670 0.332582340 0.458581720 N3 N 0.003826430 0.586468580 0.699035540 N4 N 0.282072170 0.139194710 -0.010892590 N5 N 0.574621690 0.403167780 0.237933500 N6 N 0.088750290 0.657054210 0.478387250 #END data_T2_00672 loop_ _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 21.4705 _cell_length_b 12.8404 _cell_length_c 16.3545 _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 0.468619740 0.889794510 0.778152240 C2 C 0.442087330 0.971440310 0.836683470 C3 C 0.439771640 0.963530650 0.921501530 C4 C 0.413709260 1.046619380 0.964040450 C5 C 0.375962800 1.160232450 1.061013780 C6 C 0.416176220 0.863310980 0.718352650 C7 C 0.392060320 0.764458100 0.703654970 C8 C 0.344198710 0.756585300 0.646649890 C9 C 0.266230100 0.702326340 0.559907650 C10 C 0.518721740 0.945349110 0.727956950 C11 C 0.580835340 0.915502320 0.721362350 C12 C 0.619224650 0.976656480 0.672468920 C13 C 0.700440370 1.049796810 0.600701390 C14 C 0.426384760 1.051691410 0.702898890 C15 C 0.419107300 1.059528530 0.795737910 C16 C 0.393027130 1.142713920 0.838213000 C17 C 0.390675820 1.134912430 0.922999730 C18 C 0.393195950 0.951399710 0.677406860 C19 C 0.345315310 0.943643330 0.620365740 C20 C 0.321165050 0.844878390 0.605609080 C21 C 0.495741530 1.033438010 0.687011180 C22 C 0.534090470 1.094686430 0.638073490 C23 C 0.596191300 1.064949340 0.631428250 H1 H 0.486468290 0.821373590 0.809958730 H2 H 0.457525470 0.895501050 0.953120400 H3 H 0.409810690 0.696429360 0.735278380 H4 H 0.598581490 0.847474290 0.752990860 H5 H 0.415412210 1.016178460 1.093449960 H6 H 0.314956230 0.596962970 0.634680010 H7 H 0.712472650 0.915084110 0.672045120 H8 H 0.408534110 1.120114340 0.671097080 H9 H 0.375285580 1.210747250 0.806587180 H10 H 0.327570330 1.011677480 0.588744310 H11 H 0.516341160 1.162721080 0.606456800 H12 H 0.348605700 1.272264420 0.974415260 H13 H 0.248150350 0.853048290 0.515643600 H14 H 0.645665780 1.171168940 0.553008880 O1 O 0.361478010 1.198594370 1.125897650 O2 O 0.229541030 0.647981210 0.523326510 O3 O 0.751652610 1.065818970 0.572412380 N1 N 0.404237000 1.064053810 1.047025320 N2 N 0.310265660 0.671927620 0.617906930 N3 N 0.682090200 0.969473060 0.652837140 N4 N 0.368256960 1.201974640 0.982916400 N5 N 0.274285280 0.809848550 0.553798330 N6 N 0.646109980 1.107394230 0.588728470 #END data_T2_00673 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 16.1666 _cell_length_b 14.5309 _cell_length_c 12.7821 _cell_angle_alpha 90.0 _cell_angle_beta 126.9936 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139766700 0.360013200 0.325777530 C2 C 0.063352320 0.283286900 0.240144020 C3 C -0.039435600 0.295244760 0.132099060 C4 C -0.096455600 0.216324730 0.066824880 C5 C -0.221687280 0.110342490 -0.072309760 C6 C 0.179168940 0.338680490 0.465988750 C7 C 0.173776600 0.397223120 0.547889630 C8 C 0.214184580 0.364900280 0.672605480 C9 C 0.268769030 0.344920290 0.884100050 C10 C 0.232501840 0.347512810 0.323251900 C11 C 0.271926680 0.413468490 0.285082450 C12 C 0.357155510 0.388558240 0.289687830 C13 C 0.494456870 0.382256570 0.279500520 C14 C 0.221240680 0.198336960 0.401904420 C15 C 0.107682590 0.195318770 0.281564880 C16 C 0.050737800 0.116305760 0.216354360 C17 C -0.052022300 0.128152080 0.108341940 C18 C 0.223499380 0.250711750 0.507409930 C19 C 0.263950770 0.218282170 0.632145590 C20 C 0.258617860 0.276727420 0.714122840 C21 C 0.276832330 0.259544020 0.364672940 C22 C 0.362100360 0.234528570 0.369338200 C23 C 0.401588770 0.300385800 0.331204820 H1 H 0.105330250 0.428340540 0.293601660 H2 H -0.073664250 0.363185960 0.100107850 H3 H 0.139540740 0.465161620 0.515895350 H4 H 0.237682470 0.481403970 0.253085010 H5 H -0.252138820 0.252477360 -0.095664660 H6 H 0.196884760 0.467237620 0.779935130 H7 H 0.403479500 0.501409200 0.226397800 H8 H 0.255670590 0.130007010 0.434075200 H9 H 0.084981870 0.048369630 0.248341700 H10 H 0.298187760 0.150343390 0.664129990 H11 H 0.396329400 0.166586800 0.401320180 H12 H -0.123264330 -0.003259490 0.024751700 H13 H 0.325761550 0.211501550 0.900353430 H14 H 0.532355490 0.245672840 0.346816990 O1 O -0.303112990 0.076161460 -0.160608190 O2 O 0.286661070 0.358238960 0.989439280 O3 O 0.557999250 0.403116740 0.262389500 N1 N -0.198606720 0.203465000 -0.042084710 N2 N 0.221390190 0.404343510 0.776932640 N3 N 0.414654730 0.436316590 0.259203710 N4 N -0.129198280 0.065732260 0.022768280 N5 N 0.290798080 0.266610480 0.841785500 N6 N 0.484062800 0.298583470 0.324056400 #END data_T2_00674 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 15.265 _cell_length_b 10.084 _cell_length_c 29.3773 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493583420 0.286091390 0.584413020 C2 C 0.454052450 0.385008960 0.618124720 C3 C 0.464269910 0.522111870 0.616913990 C4 C 0.422824860 0.595176390 0.650822300 C5 C 0.368903290 0.757990430 0.698077890 C6 C 0.547193050 0.188249060 0.612828050 C7 C 0.635752670 0.159877460 0.607167160 C8 C 0.672661590 0.067420720 0.636621090 C9 C 0.763338130 -0.075246380 0.675650350 C10 C 0.416634000 0.207063810 0.565003840 C11 C 0.395393320 0.194557920 0.519132240 C12 C 0.322472120 0.117981710 0.508366190 C13 C 0.210444320 0.004630050 0.473166310 C14 C 0.401659480 0.172104700 0.646885960 C15 C 0.404036540 0.322988470 0.652116260 C16 C 0.362530830 0.395954260 0.686057360 C17 C 0.372692610 0.533011780 0.684892850 C18 C 0.497176910 0.126228230 0.646819870 C19 C 0.534012480 0.033718750 0.676311280 C20 C 0.622529450 0.005255970 0.670691810 C21 C 0.366617700 0.145042990 0.598995640 C22 C 0.293653870 0.068399790 0.588276010 C23 C 0.272339950 0.055817170 0.542436640 H1 H 0.532433010 0.334269180 0.558011180 H2 H 0.502892020 0.570004830 0.590658510 H3 H 0.674376700 0.207777790 0.580914020 H4 H 0.434019900 0.242466630 0.492881870 H5 H 0.448255590 0.803450500 0.641702870 H6 H 0.809359250 0.040610220 0.621167270 H7 H 0.303178980 0.113767550 0.435797430 H8 H 0.362810030 0.123934620 0.673289530 H9 H 0.323897270 0.348050160 0.712305890 H10 H 0.495380840 -0.014178150 0.702562140 H11 H 0.255025000 0.020510600 0.614529670 H12 H 0.302851660 0.623147930 0.740521500 H13 H 0.663955300 -0.139695140 0.719985390 H14 H 0.157776070 -0.066537530 0.534616080 O1 O 0.352968130 0.865066360 0.714766490 O2 O 0.827251000 -0.136885550 0.687790770 O3 O 0.162412070 -0.040782870 0.444321040 N1 N 0.419359690 0.730560410 0.659622260 N2 N 0.757134030 0.017024400 0.640417860 N3 N 0.283679170 0.085420450 0.467025630 N4 N 0.341049060 0.633454250 0.712843170 N5 N 0.678823580 -0.080081260 0.693639030 N6 N 0.205368440 -0.011685300 0.520246760 #END data_T2_00675 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 45.6802 _cell_length_b 10.2072 _cell_length_c 12.6507 _cell_angle_alpha 90.0 _cell_angle_beta 152.874 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150050000 0.944140650 0.284603200 C2 C 0.086788410 0.871471680 0.099605870 C3 C 0.077284020 0.737058730 0.059234070 C4 C 0.015858820 0.689716810 -0.117997350 C5 C -0.074845790 0.564323060 -0.385386190 C6 C 0.136131630 1.048085230 0.155836950 C7 C 0.168121930 1.062204840 0.162730150 C8 C 0.148204420 1.163437010 0.032795230 C9 C 0.134109850 1.312245330 -0.147274230 C10 C 0.164073660 1.018835030 0.431924230 C11 C 0.219546670 1.008319290 0.670946550 C12 C 0.223115090 1.084900150 0.773192340 C13 C 0.252363940 1.188206610 1.021630020 C14 C 0.057690020 1.099100130 0.041174090 C15 C 0.036535340 0.955785490 -0.032843810 C16 C -0.024937520 0.908563940 -0.210186600 C17 C -0.034511080 0.774226570 -0.250754920 C18 C 0.085878190 1.132399520 0.023386110 C19 C 0.065899230 1.233711630 -0.106693610 C20 C 0.097834350 1.247946950 -0.099963160 C21 C 0.113820180 1.103149310 0.299473480 C22 C 0.117324530 1.179825250 0.401524070 C23 C 0.172745310 1.169409780 0.640435180 H1 H 0.189082270 0.878647280 0.387477160 H2 H 0.116098680 0.671947000 0.161547390 H3 H 0.206933270 0.997087030 0.265028800 H4 H 0.258354220 0.943194590 0.773227980 H5 H 0.013302710 0.480408080 -0.146528170 H6 H 0.204606580 1.165140900 0.071483430 H7 H 0.312858100 1.051557050 1.141586350 H8 H 0.018654800 1.164586960 -0.061710830 H9 H -0.063744900 0.973683980 -0.312458040 H10 H 0.027088620 1.298825750 -0.208979430 H11 H 0.078510210 1.244933120 0.299220940 H12 H -0.132790730 0.725520710 -0.531579980 H13 H 0.058514060 1.410255940 -0.313564970 H14 H 0.166765150 1.296672000 0.756534930 O1 O -0.111027920 0.471741980 -0.496390250 O2 O 0.140242130 1.371102930 -0.210024020 O3 O 0.282419020 1.221904430 1.195475730 N1 N -0.009827650 0.564014170 -0.202911350 N2 N 0.169109050 1.204492050 0.000986770 N3 N 0.270373970 1.098278340 1.001949720 N4 N -0.088509480 0.696025230 -0.410289230 N5 N 0.090426920 1.336502730 -0.206392510 N6 N 0.191691830 1.230289090 0.794570770 #END data_T2_00676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4271 _cell_length_b 12.7375 _cell_length_c 16.7649 _cell_angle_alpha 90.0 _cell_angle_beta 132.6527 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715026060 0.798902130 0.933448450 C2 C 0.853794290 0.792639340 0.990094340 C3 C 0.902080210 0.812872940 0.942608400 C4 C 1.031673500 0.802837570 1.008153610 C5 C 1.235357540 0.797510220 1.079770000 C6 C 0.681314530 0.691222340 0.948099650 C7 C 0.584544190 0.626148660 0.865291710 C8 C 0.569043310 0.530794830 0.895510570 C9 C 0.504943740 0.368022900 0.901931260 C10 C 0.708868870 0.876039150 0.999682160 C11 C 0.635307900 0.966388920 0.960256900 C12 C 0.643030280 1.026500050 1.033869680 C13 C 0.621797500 1.150655430 1.120379420 C14 C 0.859651400 0.745060810 1.134557420 C15 C 0.932484910 0.763344270 1.099517930 C16 C 1.062147670 0.753282880 1.165190570 C17 C 1.110547100 0.773474460 1.117831610 C18 C 0.760005690 0.661926940 1.057523910 C19 C 0.744613530 0.566557980 1.087876260 C20 C 0.647917060 0.501431360 1.005188720 C21 C 0.787560160 0.846743890 1.109106550 C22 C 0.795376220 0.906798360 1.182840140 C23 C 0.721903680 0.997137040 1.143547450 H1 H 0.653906840 0.821656140 0.848454520 H2 H 0.841302290 0.835506850 0.858101640 H3 H 0.523772240 0.648778550 0.780784420 H4 H 0.574542610 0.989013850 0.875748800 H5 H 1.083117260 0.837937550 0.916847700 H6 H 0.414413500 0.444746050 0.754036490 H7 H 0.521419300 1.161249470 0.954029170 H8 H 0.920777030 0.722305340 1.219551510 H9 H 1.122917340 0.730667300 1.249701490 H10 H 0.805389020 0.543938440 1.172386630 H11 H 0.856157990 0.884173460 1.267349700 H12 H 1.311883170 0.752772370 1.234958730 H13 H 0.643177260 0.359581190 1.072147580 H14 H 0.750183280 1.076082980 1.272139930 O1 O 1.326060380 0.802676160 1.089035190 O2 O 0.447752910 0.286251110 0.875194370 O3 O 0.588310860 1.227335360 1.137873530 N1 N 1.109390450 0.816787750 0.987535100 N2 N 0.483905920 0.448995080 0.835243100 N3 N 0.583967160 1.119180730 1.022304890 N4 N 1.232597310 0.770920270 1.158860960 N5 N 0.607113290 0.403127160 1.006568970 N6 N 0.707174660 1.073313080 1.193631010 #END data_T2_00677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2812 _cell_length_b 17.8527 _cell_length_c 21.9207 _cell_angle_alpha 90.0 _cell_angle_beta 35.1955 _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 0.173698110 0.179266460 0.395433290 C2 C 0.198754260 0.122415850 0.318900450 C3 C 0.158792060 0.058219160 0.347124760 C4 C 0.191336200 0.013493710 0.265337070 C5 C 0.219751570 -0.077565990 0.162417870 C6 C 0.239300410 0.183823150 0.367504060 C7 C 0.233443100 0.171262820 0.436603860 C8 C 0.300098030 0.178193990 0.395701310 C9 C 0.391459770 0.182477600 0.368241800 C10 C 0.171251530 0.255280920 0.366051280 C11 C 0.108167450 0.302790330 0.433917550 C12 C 0.117579610 0.369801590 0.391779570 C13 C 0.103293740 0.484966120 0.362037880 C14 C 0.302699280 0.213942250 0.199708910 C15 C 0.268943920 0.141283130 0.212406670 C16 C 0.301567170 0.096597530 0.130502150 C17 C 0.261689010 0.032404850 0.158595680 C18 C 0.309490580 0.202690450 0.261009580 C19 C 0.376219700 0.209641460 0.219978910 C20 C 0.370451110 0.197105030 0.288959710 C21 C 0.241441670 0.274148280 0.259556710 C22 C 0.250943330 0.341168750 0.217293840 C23 C 0.187932250 0.388712740 0.285038450 H1 H 0.119178980 0.164609070 0.478150610 H2 H 0.104580760 0.043655060 0.429372530 H3 H 0.179233150 0.156692960 0.518849660 H4 H 0.053959140 0.288213770 0.516161190 H5 H 0.119283660 -0.081822750 0.328635160 H6 H 0.276481150 0.156255440 0.517070200 H7 H 0.012663540 0.433168720 0.511382500 H8 H 0.357218810 0.228594840 0.116989590 H9 H 0.355771940 0.111175750 0.048257580 H10 H 0.430425800 0.224214050 0.137732410 H11 H 0.305151300 0.355734800 0.135045180 H12 H 0.323335630 -0.026972950 0.019041470 H13 H 0.480533140 0.211106890 0.207477060 H14 H 0.216716160 0.488019300 0.201789180 O1 O 0.216017860 -0.133073720 0.135055480 O2 O 0.422484460 0.179635180 0.382555380 O3 O 0.075975460 0.543336100 0.375081410 N1 N 0.167449260 -0.052942780 0.265204060 N2 N 0.314491940 0.169741610 0.441459680 N3 N 0.067729070 0.428771360 0.436148050 N4 N 0.277345990 -0.023402030 0.098465480 N5 N 0.424388850 0.199281880 0.274720860 N6 N 0.177625980 0.458311800 0.269409090 #END data_T2_00678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.207 _cell_length_b 12.8318 _cell_length_c 28.8672 _cell_angle_alpha 32.1207 _cell_angle_beta 68.1065 _cell_angle_gamma 72.1238 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.896004540 0.965961210 0.190315240 C2 C 0.717601040 1.038583680 0.198305790 C3 C 0.671280650 1.079035530 0.233589310 C4 C 0.501730410 1.144051130 0.234915180 C5 C 0.242587790 1.253284510 0.252207010 C6 C 0.858958990 0.775005010 0.239837900 C7 C 0.931510060 0.593759260 0.310062990 C8 C 0.880870590 0.437039610 0.346328870 C9 C 0.841201180 0.137072250 0.428092340 C10 C 0.961570790 1.114209040 0.091458310 C11 C 1.120367410 1.218238700 0.036911150 C12 C 1.155986830 1.346874060 -0.051625830 C13 C 1.275510310 1.573563150 -0.200198380 C14 C 0.676809940 1.009671590 0.129874810 C15 C 0.598337300 1.062366550 0.165420010 C16 C 0.428681980 1.127413150 0.166695310 C17 C 0.382189370 1.167889420 0.201952890 C18 C 0.739694310 0.798787780 0.206952050 C19 C 0.688908590 0.642137530 0.243168340 C20 C 0.761329100 0.460877380 0.313366790 C21 C 0.842306080 1.137992150 0.058572300 C22 C 0.877767290 1.266616260 -0.029982970 C23 C 1.036446150 1.370712360 -0.084588080 H1 H 0.988637300 0.947488310 0.215860460 H2 H 0.763401440 1.060681600 0.258978510 H3 H 1.023620370 0.575401210 0.335457080 H4 H 1.212465660 1.199875130 0.062311170 H5 H 0.461900720 1.196285680 0.292223950 H6 H 1.009946840 0.174395730 0.453241030 H7 H 1.407526400 1.489522010 -0.121955440 H8 H 0.584168030 1.028145050 0.104332460 H9 H 0.336585160 1.145795330 0.141288610 H10 H 0.596801520 0.660515580 0.217766430 H11 H 0.785648370 1.284987970 -0.055378830 H12 H 0.115182500 1.265426250 0.196620060 H13 H 0.663231550 0.243535900 0.357636210 H14 H 1.060809640 1.558659430 -0.217558900 O1 O 0.132487990 1.307025130 0.270857310 O2 O 0.852326420 -0.035153700 0.482335110 O3 O 1.374507960 1.692191660 -0.273147630 N1 N 0.414089150 1.196547870 0.264709280 N2 N 0.926704140 0.240680040 0.415330990 N3 N 1.298616740 1.470777570 -0.122689170 N4 N 0.227356560 1.233785260 0.213219490 N5 N 0.739970580 0.277916940 0.363841650 N6 N 1.111883230 1.508015060 -0.174178810 #END data_T2_00679 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 17.5084 _cell_length_b 17.5084 _cell_length_c 34.0737 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301782480 0.615863470 0.356451180 C2 C 0.235975620 0.628815880 0.385220990 C3 C 0.159672160 0.610449770 0.378735840 C4 C 0.108266080 0.626827800 0.408709470 C5 C 0.002512610 0.641900860 0.448108950 C6 C 0.339127880 0.693915110 0.350229900 C7 C 0.349572380 0.730308150 0.314315010 C8 C 0.384940900 0.801452150 0.314853200 C9 C 0.439339280 0.917587880 0.299928730 C10 C 0.360563160 0.567116380 0.378262280 C11 C 0.389007130 0.496877940 0.365926290 C12 C 0.442373510 0.461362120 0.390050380 C13 C 0.529984980 0.380645830 0.418657030 C14 C 0.346112510 0.677670400 0.421316830 C15 C 0.260095780 0.662445050 0.420514440 C16 C 0.208735600 0.678856010 0.450527440 C17 C 0.132442300 0.660535120 0.444084990 C18 C 0.363248130 0.727544590 0.385523560 C19 C 0.398636180 0.798715080 0.386107400 C20 C 0.409117110 0.835159760 0.350228760 C21 C 0.384683430 0.600745770 0.413555990 C22 C 0.438070700 0.565284660 0.437718240 C23 C 0.466549720 0.495069320 0.425425810 H1 H 0.283044820 0.589742840 0.329037540 H2 H 0.141049270 0.584471280 0.351479050 H3 H 0.330944220 0.704332590 0.287058430 H4 H 0.370372940 0.470906000 0.338669860 H5 H -0.005386270 0.593428180 0.391803000 H6 H 0.394536650 0.845816490 0.256143310 H7 H 0.477504600 0.354244520 0.364842840 H8 H 0.364845150 0.703792230 0.448731080 H9 H 0.227368630 0.704821610 0.477785630 H10 H 0.417264070 0.824683600 0.413365800 H11 H 0.456692870 0.591257040 0.464976720 H12 H 0.064734460 0.691193280 0.494406460 H13 H 0.464659140 0.943581330 0.358746580 H14 H 0.547626620 0.452010500 0.467445950 O1 O -0.062563320 0.640917410 0.460098940 O2 O 0.462717220 0.972408400 0.281918590 O3 O 0.571681470 0.326758420 0.424690340 N1 N 0.029810840 0.616265370 0.411972350 N2 N 0.403883220 0.852350940 0.285078740 N3 N 0.481507570 0.392555450 0.386748040 N4 N 0.067576070 0.668918870 0.467231740 N5 N 0.441648060 0.905004770 0.340338170 N6 N 0.519272480 0.445209090 0.442007560 #END data_T2_00680 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 17.2899 _cell_length_b 17.2899 _cell_length_c 29.0444 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081417660 0.161657400 0.375789510 C2 C 0.126875910 0.157328030 0.330680120 C3 C 0.106967320 0.193365220 0.289503610 C4 C 0.156149500 0.182278630 0.252173950 C5 C 0.216748190 0.182378860 0.181592530 C6 C 0.063565440 0.078062060 0.389371860 C7 C -0.009593450 0.047427180 0.397552410 C8 C -0.013670100 -0.030342810 0.409595560 C9 C -0.051359920 -0.153300860 0.430138230 C10 C 0.137880420 0.192256750 0.412014420 C11 C 0.127223160 0.257658710 0.439219870 C12 C 0.185665310 0.275952350 0.470289090 C13 C 0.263361740 0.330290530 0.525943990 C14 C 0.204345930 0.077817740 0.382654360 C15 C 0.193761300 0.111710800 0.334415380 C16 C 0.243021130 0.100573700 0.297101520 C17 C 0.223190420 0.136555390 0.255917880 C18 C 0.130451190 0.032444450 0.393107100 C19 C 0.126461840 -0.045365270 0.405150310 C20 C 0.053370830 -0.076066330 0.413339450 C21 C 0.204766320 0.146639220 0.415749660 C22 C 0.263277590 0.164866630 0.446817730 C23 C 0.252706090 0.230229210 0.474033040 H1 H 0.029465080 0.197090170 0.372886600 H2 H 0.055313970 0.228600790 0.286622590 H3 H -0.061247470 0.082660980 0.394667920 H4 H 0.075568160 0.292890230 0.436331390 H5 H 0.113284230 0.243394940 0.192863040 H6 H -0.132168640 -0.063918360 0.420411870 H7 H 0.155964200 0.378814260 0.508110930 H8 H 0.256298870 0.042384760 0.385554100 H9 H 0.294680290 0.065348300 0.299989750 H10 H 0.178120310 -0.080592450 0.408035150 H11 H 0.314934960 0.129636870 0.449698750 H12 H 0.307730270 0.110778760 0.203721870 H13 H 0.062277310 -0.196534630 0.431271780 H14 H 0.350409600 0.246197010 0.518970470 O1 O 0.231701820 0.195059270 0.141581420 O2 O -0.090683230 -0.208573870 0.440457150 O3 O 0.287763530 0.372930250 0.555638970 N1 N 0.153779010 0.209098120 0.207062540 N2 N -0.075815030 -0.078361390 0.419902020 N3 N 0.193687700 0.335748310 0.501944110 N4 N 0.258502310 0.137674750 0.212910890 N5 N 0.028908240 -0.149784990 0.425750090 N6 N 0.298411190 0.264324840 0.507792250 #END data_T2_00681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7914 _cell_length_b 17.9248 _cell_length_c 9.9018 _cell_angle_alpha 90.0 _cell_angle_beta 92.832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701681890 0.105392360 0.622416360 C2 C 0.642026430 0.052094970 0.699469200 C3 C 0.548812410 0.058047310 0.709870730 C4 C 0.506726920 0.003656150 0.784881580 C5 C 0.406728190 -0.070375930 0.895141540 C6 C 0.774643480 0.133314300 0.725070960 C7 C 0.792961050 0.207578230 0.757021620 C8 C 0.862437950 0.221511460 0.853573790 C9 C 0.968334190 0.273572440 1.003569300 C10 C 0.750606120 0.057345240 0.521277040 C11 C 0.748681570 0.067712620 0.381865600 C12 C 0.797904100 0.017730770 0.307014320 C13 C 0.866414760 -0.048172060 0.140669280 C14 C 0.792680910 -0.001968180 0.737332970 C15 C 0.691539220 -0.006319990 0.761995280 C16 C 0.649527820 -0.060776540 0.837057260 C17 C 0.556354770 -0.054894660 0.847552980 C18 C 0.824156560 0.074899020 0.787597640 C19 C 0.893677370 0.088753070 0.884209560 C20 C 0.912065930 0.162960680 0.916245690 C21 C 0.800119190 -0.001070150 0.583803610 C22 C 0.849397430 -0.051111770 0.509053040 C23 C 0.847531880 -0.040819890 0.369685480 H1 H 0.663220780 0.150765240 0.573852260 H2 H 0.510576500 0.103159410 0.661568100 H3 H 0.754720680 0.252690330 0.708726990 H4 H 0.710436170 0.112824930 0.333580540 H5 H 0.363525780 0.024850340 0.786062880 H6 H 0.877683450 0.339736050 0.885318140 H7 H 0.784356500 0.045171030 0.095343560 H8 H 0.831137180 -0.047342130 0.785902320 H9 H 0.687769670 -0.105893410 0.885333660 H10 H 0.931914870 0.043636200 0.932493850 H11 H 0.887630340 -0.096228230 0.557347100 H12 H 0.507466720 -0.144970880 0.967835860 H13 H 1.021626180 0.169915180 1.067089550 H14 H 0.928299160 -0.124649320 0.277116990 O1 O 0.337802530 -0.095092200 0.938725860 O2 O 1.013121740 0.318489400 1.069078920 O3 O 0.890532810 -0.068407030 0.031501460 N1 N 0.416877150 -0.007110160 0.815253420 N2 N 0.897804480 0.287429130 0.908109870 N3 N 0.810531120 0.011912930 0.169187630 N4 N 0.494399890 -0.098571190 0.913151100 N5 N 0.975326920 0.195968080 1.006008340 N6 N 0.888053610 -0.079548310 0.267085820 #END data_T2_00682 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7897 _cell_length_b 16.7763 _cell_length_c 33.6794 _cell_angle_alpha 90.0 _cell_angle_beta 24.0794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509985070 0.804960900 0.943580350 C2 C 0.800392840 0.797178250 0.868863720 C3 C 0.860233310 0.776115630 0.888784430 C4 C 1.139184030 0.772278190 0.810370040 C5 C 1.558367520 0.757690820 0.708580930 C6 C 0.491622830 0.889604340 0.932764600 C7 C 0.291789430 0.946283750 1.006427560 C8 C 0.310997030 1.020200390 0.981767360 C9 C 0.250797270 1.149101430 0.979186520 C10 C 0.504475140 0.749043770 0.909474090 C11 C 0.315521830 0.687513830 0.963538170 C12 C 0.345626660 0.643188800 0.919272020 C13 C 0.305550110 0.553861510 0.880504140 C14 C 0.899754600 0.835601720 0.768631100 C15 C 1.012466480 0.813849930 0.773673710 C16 C 1.291619850 0.810028010 0.695155190 C17 C 1.351750790 0.788988570 0.714958710 C18 C 0.703697920 0.906276230 0.837573980 C19 C 0.723180900 0.980196450 0.812796210 C20 C 0.523564270 1.036911060 0.886355860 C21 C 0.716550490 0.765715550 0.814283370 C22 C 0.746910690 0.721426530 0.769907960 C23 C 0.558192860 0.659899120 0.823860900 H1 H 0.345264580 0.792011540 1.017517550 H2 H 0.696436450 0.763233610 0.962301250 H3 H 0.128004910 0.933404140 1.079942740 H4 H 0.151751090 0.674637290 1.037051630 H5 H 1.177981600 0.738744740 0.859412490 H6 H -0.019118950 1.097079010 1.107154890 H7 H 0.031056910 0.552131850 1.016802240 H8 H 1.064487710 0.848551560 0.694691920 H9 H 1.455396910 0.822897150 0.621639630 H10 H 0.886969990 0.993067980 0.739279070 H11 H 0.910713010 0.734301440 0.696389160 H12 H 1.794512520 0.787211790 0.582680580 H13 H 0.597407870 1.145546030 0.830423530 H14 H 0.647584530 0.600600050 0.740070890 O1 O 1.731161450 0.745020990 0.678714150 O2 O 0.158830010 1.215665830 1.004109860 O3 O 0.224756310 0.499909220 0.885433280 N1 N 1.269726030 0.753622840 0.804293920 N2 N 0.149998770 1.088807690 1.036025360 N3 N 0.196878710 0.579090830 0.951522430 N4 N 1.601772290 0.779725760 0.655253780 N5 N 0.482046120 1.114910900 0.886985020 N6 N 0.528926330 0.605193810 0.802481940 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1035 _cell_length_b 8.262 _cell_length_c 17.0023 _cell_angle_alpha 90.0 _cell_angle_beta 67.9935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398504370 1.295039090 0.400561430 C2 C 0.358246520 1.360173990 0.465677550 C3 C 0.333830000 1.283527820 0.540504120 C4 C 0.298198650 1.363053460 0.591512680 C5 C 0.237326460 1.441626660 0.696049760 C6 C 0.392692730 1.289939570 0.315812670 C7 C 0.397241660 1.154214450 0.264597700 C8 C 0.390586620 1.174656870 0.189534030 C9 C 0.383196740 1.144195920 0.061401190 C10 C 0.430944690 1.425038610 0.391201620 C11 C 0.467648960 1.402926420 0.403411040 C12 C 0.493154920 1.537010250 0.391794630 C13 C 0.545119710 1.716287330 0.380764220 C14 C 0.378568110 1.572916270 0.358160960 C15 C 0.347399260 1.511367290 0.442607300 C16 C 0.311765110 1.591075130 0.493576350 C17 C 0.287326150 1.514598290 0.568388860 C18 C 0.381845350 1.441133720 0.292742260 C19 C 0.375176470 1.461764990 0.217669590 C20 C 0.379714030 1.326201810 0.166410060 C21 C 0.420097310 1.576233010 0.368131290 C22 C 0.445583890 1.710475070 0.356483030 C23 C 0.482282490 1.688554810 0.368670840 H1 H 0.406928610 1.177600120 0.418483040 H2 H 0.342211370 1.166766720 0.558321150 H3 H 0.405619880 1.037450260 0.282417620 H4 H 0.476023540 1.286158280 0.421234070 H5 H 0.265871480 1.221210790 0.702824580 H6 H 0.399420270 0.948916090 0.121798290 H7 H 0.547652440 1.472667950 0.414194080 H8 H 0.370141230 1.690353990 0.340243320 H9 H 0.303391410 1.707849890 0.475759230 H10 H 0.366799680 1.578536710 0.199855280 H11 H 0.437203520 1.827242820 0.338671370 H12 H 0.234336710 1.660752670 0.635756120 H13 H 0.367886390 1.388458510 0.054728350 H14 H 0.516118060 1.912209290 0.347123740 O1 O 0.206712960 1.443173680 0.760163540 O2 O 0.382125330 1.085537450 -0.002980750 O3 O 0.576815020 1.773453330 0.381072190 N1 N 0.267544490 1.322173570 0.668617450 N2 N 0.392458310 1.067467810 0.125139420 N3 N 0.531117700 1.557362590 0.398614820 N4 N 0.250560810 1.558898800 0.632496160 N5 N 0.375474370 1.304192860 0.089018300 N6 N 0.514133810 1.794088090 0.362493780 #END data_T2_00684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7737 _cell_length_b 12.8406 _cell_length_c 32.3743 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971725380 0.323382050 0.343716990 C2 C 1.031858830 0.427130200 0.335906810 C3 C 1.082161310 0.458004810 0.298981070 C4 C 1.132763750 0.555884980 0.298117970 C5 C 1.226050480 0.707275340 0.280781190 C6 C 1.031736370 0.273774050 0.380718950 C7 C 1.081952160 0.175670660 0.381481660 C8 C 1.132454650 0.144542980 0.418316690 C9 C 1.225539780 0.057843410 0.470552280 C10 C 0.851903150 0.350755870 0.358407110 C11 C 0.750909440 0.317417500 0.340399040 C12 C 0.650167670 0.351077390 0.358456220 C13 C 0.464118420 0.383954420 0.376034280 C14 C 0.972219310 0.442577220 0.407887600 C15 C 1.032127400 0.491984310 0.370822150 C16 C 1.082707800 0.589926880 0.370003450 C17 C 1.133032920 0.620889930 0.333114450 C18 C 1.032005120 0.338628550 0.415634500 C19 C 1.082498760 0.307594280 0.452504750 C20 C 1.132724140 0.209547940 0.453313280 C21 C 0.852171790 0.415610510 0.393322670 C22 C 0.751456210 0.449340220 0.411421770 C23 C 0.650436750 0.416082170 0.393452640 H1 H 0.971519530 0.273009080 0.316596170 H2 H 1.081941380 0.407917080 0.272015770 H3 H 1.081740250 0.125585910 0.354515490 H4 H 0.750707090 0.267335880 0.313431900 H5 H 1.204188510 0.585602660 0.238058200 H6 H 1.203710360 -0.008958020 0.411795270 H7 H 0.506641850 0.289616180 0.325258420 H8 H 0.972430750 0.492954260 0.435007250 H9 H 1.082902990 0.640014490 0.396968810 H10 H 1.082701830 0.357684760 0.479469260 H11 H 0.751668870 0.499433480 0.438385490 H12 H 1.204969500 0.774143630 0.339562300 H13 H 1.204489550 0.179581570 0.513299860 H14 H 0.507422840 0.478155430 0.426763130 O1 O 1.277491900 0.772929320 0.261544160 O2 O 1.276851570 -0.007991480 0.489737760 O3 O 0.361301790 0.384176400 0.376074130 N1 N 1.189326580 0.609918170 0.267097550 N2 N 1.188893830 0.053780530 0.429607030 N3 N 0.536869730 0.333034370 0.348669860 N4 N 1.189746960 0.711461080 0.321764860 N5 N 1.189314940 0.155323680 0.484274340 N6 N 0.537290510 0.434577720 0.403337170 #END data_T2_00685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6765 _cell_length_b 21.7571 _cell_length_c 16.6984 _cell_angle_alpha 90.0 _cell_angle_beta 62.6313 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328708380 0.402496370 0.253222400 C2 C 0.311615890 0.413994180 0.346937710 C3 C 0.138235260 0.423643840 0.425748950 C4 C 0.153759790 0.433301550 0.504580000 C5 C 0.099933360 0.451136220 0.650065770 C6 C 0.466810030 0.452058930 0.191743950 C7 C 0.423948290 0.493730670 0.140036250 C8 C 0.570029780 0.535411410 0.088313430 C9 C 0.757150870 0.612336930 -0.007147010 C10 C 0.437568300 0.341427250 0.220984990 C11 C 0.370083920 0.290067420 0.193900400 C12 C 0.491527050 0.238693150 0.166814720 C13 C 0.633171230 0.143876310 0.116829560 C14 C 0.664848660 0.402496220 0.253223390 C15 C 0.494510310 0.413994030 0.346938090 C16 C 0.510266650 0.423643610 0.425749950 C17 C 0.337079370 0.433301370 0.504580450 C18 C 0.649705600 0.452058880 0.191744360 C19 C 0.795983400 0.493730450 0.140037430 C20 C 0.753349770 0.535411420 0.088313840 C21 C 0.620463930 0.341427110 0.220985460 C22 C 0.742117040 0.290067320 0.193901480 C23 C 0.674846260 0.238692940 0.166815110 H1 H 0.186643630 0.402497380 0.253224880 H2 H -0.003011940 0.423637670 0.425744910 H3 H 0.282695910 0.493727850 0.140037410 H4 H 0.228825590 0.290068660 0.193907360 H5 H -0.132384270 0.447025180 0.616532130 H6 H 0.469306810 0.594600460 0.014845210 H7 H 0.355780740 0.165726400 0.128368880 H8 H 0.806907780 0.402497040 0.253226550 H9 H 0.651520660 0.423637210 0.425747160 H10 H 0.937232370 0.493727350 0.140039710 H11 H 0.883360800 0.290068420 0.193909100 H12 H 0.399317270 0.447024810 0.616533550 H13 H 1.001010610 0.594599540 0.014844630 H14 H 0.887484560 0.165726490 0.128368400 O1 O 0.019591200 0.460984990 0.730407730 O2 O 0.809881060 0.654810290 -0.059876420 O3 O 0.660759900 0.091511770 0.089241120 N1 N 0.013765120 0.444141580 0.593054150 N2 N 0.576568770 0.582187320 0.030254620 N3 N 0.470405260 0.181033570 0.136415620 N4 N 0.300125040 0.444141280 0.593054780 N5 N 0.862928440 0.582187340 0.030255640 N6 N 0.756765170 0.181033400 0.136416670 #END data_T2_00686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.0286 _cell_length_b 31.4364 _cell_length_c 7.2714 _cell_angle_alpha 90.0 _cell_angle_beta 104.0222 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018996260 0.662697120 0.908025060 C2 C -0.087932020 0.640742200 0.789045200 C3 C -0.185788190 0.630328050 0.849532170 C4 C -0.274249260 0.610357980 0.719242970 C5 C -0.441613630 0.577663710 0.562082190 C6 C 0.119657590 0.633183890 0.905063530 C7 C 0.196389540 0.616406980 1.063130760 C8 C 0.282560310 0.590077330 1.030438510 C9 C 0.437486610 0.545652690 1.053395950 C10 C 0.036717000 0.702553380 0.797843760 C11 C 0.043661340 0.744106320 0.865728970 C12 C 0.060017170 0.776120390 0.742829430 C13 C 0.086086890 0.839374370 0.599296840 C14 C 0.035748550 0.645708310 0.568596910 C15 C -0.078816900 0.631498620 0.604362050 C16 C -0.167247110 0.611525320 0.473861920 C17 C -0.265113020 0.601092920 0.534130400 C18 C 0.128772770 0.623940180 0.720379250 C19 C 0.214930600 0.597604040 0.687456480 C20 C 0.291696680 0.580812140 0.845325730 C21 C 0.045832070 0.693309740 0.613159230 C22 C 0.062202480 0.725303410 0.490056960 C23 C 0.069153420 0.766855400 0.557717260 H1 H 0.011913110 0.669876090 1.051475670 H2 H -0.192825930 0.637471480 0.992161410 H3 H 0.189346840 0.623547640 1.205759940 H4 H 0.036613180 0.751243660 1.008358470 H5 H -0.415234470 0.597568240 0.845423490 H6 H 0.389590740 0.568265750 1.295222800 H7 H 0.067856480 0.837164260 0.879483430 H8 H 0.042825520 0.638527500 0.425144750 H9 H -0.160206290 0.604390900 0.331226030 H10 H 0.221966590 0.590466890 0.544820540 H11 H 0.069233640 0.718162900 0.347421440 H12 H -0.388735830 0.570695710 0.308521350 H13 H 0.416091610 0.541393790 0.758321020 H14 H 0.094357680 0.810291600 0.342582320 O1 O -0.536560520 0.562167190 0.526405160 O2 O 0.520532090 0.523684520 1.117186800 O3 O 0.097940650 0.876864160 0.571134110 N1 N -0.381376830 0.595900470 0.731974060 N2 N 0.371435560 0.568486320 1.152709200 N3 N 0.070527520 0.820007360 0.763855110 N4 N -0.367105280 0.581427750 0.442813340 N5 N 0.385706770 0.554013340 0.863548410 N6 N 0.084798640 0.805534490 0.474693880 #END data_T2_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 18.8241 _cell_length_b 16.1751 _cell_length_c 18.468 _cell_angle_alpha 90.0 _cell_angle_beta 85.4923 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181795910 0.858378560 0.696168750 C2 C 0.168938630 0.869583600 0.778399490 C3 C 0.112399890 0.912224450 0.814295880 C4 C 0.110174630 0.915382020 0.889718580 C5 C 0.082360370 0.938464830 1.011666020 C6 C 0.256427910 0.892387050 0.675276160 C7 C 0.273472990 0.954216980 0.624446150 C8 C 0.344848190 0.976559050 0.613119020 C9 C 0.452862250 1.035037400 0.574961620 C10 C 0.186106490 0.765099390 0.682903740 C11 C 0.144002890 0.719896220 0.638511620 C12 C 0.156210600 0.635179700 0.633629030 C13 C 0.155023160 0.496071240 0.607369290 C14 C 0.278439550 0.788106500 0.766469780 C15 C 0.221522570 0.831348400 0.816650240 C16 C 0.219362570 0.834449060 0.892103160 C17 C 0.162880780 0.877057900 0.928058280 C18 C 0.309012230 0.854151730 0.713527190 C19 C 0.380436710 0.876440820 0.702254390 C20 C 0.397554560 0.938235090 0.651458810 C21 C 0.238690760 0.726863940 0.721154840 C22 C 0.250966120 0.642120630 0.716319360 C23 C 0.208916650 0.596855610 0.671968620 H1 H 0.140950950 0.888078960 0.666459760 H2 H 0.071787240 0.941745820 0.784751190 H3 H 0.232859810 0.983743070 0.594905430 H4 H 0.103389250 0.749428010 0.608975360 H5 H 0.018410440 0.984304920 0.932376300 H6 H 0.357606560 1.072711170 0.532566970 H7 H 0.084925760 0.579292880 0.562252470 H8 H 0.319283000 0.758409100 0.796182860 H9 H 0.259971660 0.804911780 0.921641700 H10 H 0.421045320 0.846908180 0.731796800 H11 H 0.291574640 0.612593740 0.745865970 H12 H 0.171279840 0.873149520 1.043577270 H13 H 0.510476610 0.961554770 0.643766550 H14 H 0.237796350 0.468137660 0.673452260 O1 O 0.052447320 0.961793630 1.068423220 O2 O 0.497959970 1.077902110 0.543293950 O3 O 0.139806140 0.429830660 0.582291780 N1 N 0.062418230 0.951836020 0.941445150 N2 N 0.379696300 1.034538370 0.567476750 N3 N 0.124651110 0.573008660 0.595226130 N4 N 0.144749480 0.891970640 1.001334830 N5 N 0.462027580 0.974673400 0.627366760 N6 N 0.206982350 0.513143410 0.655116190 #END data_T2_00688 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 16.0343 _cell_length_b 16.0343 _cell_length_c 16.0343 _cell_angle_alpha 99.3718 _cell_angle_beta 99.3718 _cell_angle_gamma 99.3718 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257420890 0.757286350 0.377262070 C2 C 0.236424680 0.847673800 0.388313910 C3 C 0.157622770 0.868406120 0.400114180 C4 C 0.151469650 0.954833670 0.408962960 C5 C 0.108386090 1.085664910 0.426565460 C6 C 0.288766040 0.742305260 0.291900690 C7 C 0.253978260 0.674421900 0.222604350 C8 C 0.291856420 0.672211080 0.150344910 C9 C 0.330039350 0.639452520 0.018269780 C10 C 0.335486860 0.761795740 0.447997940 C11 C 0.339971630 0.710325590 0.509975710 C12 C 0.417127900 0.724536860 0.569025780 C13 C 0.527800400 0.722090540 0.679297000 C14 C 0.386703980 0.874149950 0.372019870 C15 C 0.306767850 0.911259290 0.385461650 C16 C 0.300710010 0.997747660 0.394312320 C17 C 0.221976350 1.018567030 0.406104130 C18 C 0.359109590 0.805891190 0.289048290 C19 C 0.397066890 0.803764920 0.216802470 C20 C 0.362363180 0.735944560 0.147485800 C21 C 0.405830480 0.825381750 0.445145690 C22 C 0.483059460 0.839667810 0.504173660 C23 C 0.487634480 0.788270050 0.566166990 H1 H 0.202780510 0.707898650 0.379477140 H2 H 0.103301320 0.819295940 0.402324260 H3 H 0.199652540 0.625315250 0.224811510 H4 H 0.285640900 0.661222850 0.512179150 H5 H 0.024193180 0.970428140 0.426325410 H6 H 0.227122930 0.561914780 0.052533470 H7 H 0.408161530 0.637585730 0.657708500 H8 H 0.441340700 0.923541500 0.369804000 H9 H 0.355041530 1.046853170 0.392116970 H10 H 0.451394240 0.852873860 0.214604210 H11 H 0.537382030 0.888780460 0.501971360 H12 H 0.228691280 1.155281050 0.418033500 H13 H 0.431622360 0.746766430 0.044241720 H14 H 0.612660400 0.822437490 0.649415420 O1 O 0.065126000 1.140316470 0.437075720 O2 O 0.331667510 0.603755710 -0.053870880 O3 O 0.569444460 0.703152280 0.740991000 N1 N 0.084018620 0.997105470 0.421348140 N2 N 0.273828410 0.614994700 0.071703490 N3 N 0.443177260 0.685757530 0.637755600 N4 N 0.194155780 1.096662070 0.416882440 N5 N 0.383965270 0.714551600 0.067237490 N6 N 0.553314310 0.785314550 0.633289870 #END data_T2_00689 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 25.6554 _cell_length_b 25.6554 _cell_length_c 14.3306 _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 -0.179817000 0.192791100 0.549875710 C2 C -0.144463350 0.195017540 0.464014490 C3 C -0.093742710 0.176022410 0.458496520 C4 C -0.067958660 0.181806820 0.373725600 C5 C -0.009477010 0.181673330 0.251875550 C6 C -0.195983890 0.249053690 0.570151040 C7 C -0.188588380 0.275509970 0.653897540 C8 C -0.206144660 0.326752920 0.658411420 C9 C -0.227654120 0.410508610 0.701341480 C10 C -0.229362970 0.164442740 0.519042570 C11 C -0.250021770 0.119742900 0.559790170 C12 C -0.295635800 0.099810260 0.521290240 C13 C -0.368926570 0.052203450 0.484830690 C14 C -0.224205860 0.236875180 0.408882990 C15 C -0.168615480 0.219003730 0.387300290 C16 C -0.142871220 0.224813480 0.302449480 C17 C -0.092166910 0.205848740 0.296833010 C18 C -0.220136110 0.273040080 0.493436350 C19 C -0.237717330 0.324301540 0.497848770 C20 C -0.230352910 0.350795040 0.581518750 C21 C -0.253515230 0.188429080 0.442327760 C22 C -0.299150430 0.168534310 0.403742360 C23 C -0.319844040 0.123852100 0.444397830 H1 H -0.161055420 0.174160180 0.609461510 H2 H -0.075094060 0.157493790 0.517743940 H3 H -0.169936080 0.256982870 0.713142810 H4 H -0.231365240 0.101217730 0.619033180 H5 H 0.009360340 0.149608730 0.382609110 H6 H -0.190386180 0.359106040 0.794099300 H7 H -0.319710430 0.031074920 0.595869880 H8 H -0.242964230 0.255506470 0.349294310 H9 H -0.161528070 0.243334220 0.243202430 H10 H -0.256370610 0.342823790 0.438599630 H11 H -0.317799670 0.187058680 0.344491180 H12 H -0.060853390 0.219340170 0.159589100 H13 H -0.260601040 0.428837470 0.571080230 H14 H -0.389924860 0.100807090 0.372851000 O1 O 0.029502700 0.174961130 0.205817110 O2 O -0.232856830 0.450119770 0.746285620 O3 O -0.402710890 0.019269960 0.485917220 N1 N -0.018232240 0.167654360 0.344613280 N2 N -0.205065580 0.363617760 0.729511010 N3 N -0.326041790 0.056793260 0.544109570 N4 N -0.056047520 0.205209750 0.224500890 N5 N -0.242880570 0.401173330 0.609398430 N6 N -0.363856890 0.094348720 0.423996810 #END data_T2_00690 loop_ _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 26.6212 _cell_length_b 6.9664 _cell_length_c 12.2629 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.608148060 0.025620080 0.691169830 C2 C 0.639005810 -0.000849930 0.795316780 C3 C 0.662035020 0.144653140 0.854890580 C4 C 0.688527940 0.090841210 0.947776540 C5 C 0.735922280 0.078545280 1.104657120 C6 C 0.632903750 -0.101100090 0.604625030 C7 C 0.650808090 -0.039909280 0.503819150 C8 C 0.672169120 -0.178058010 0.436288430 C9 C 0.710084800 -0.345996950 0.297115210 C10 C 0.556729650 -0.063711540 0.714086320 C11 C 0.510585820 0.028939110 0.705363800 C12 C 0.467884250 -0.077735370 0.729947560 C13 C 0.387567060 -0.187583110 0.760786280 C14 C 0.614292360 -0.329025500 0.750413920 C15 C 0.642348830 -0.193813040 0.827551420 C16 C 0.668835290 -0.247859390 0.920460370 C17 C 0.691878730 -0.102570460 0.980086200 C18 C 0.636246880 -0.294064420 0.636859850 C19 C 0.657608480 -0.432425830 0.569389820 C20 C 0.675520070 -0.371470150 0.468598000 C21 C 0.560072730 -0.256675970 0.746321300 C22 C 0.517386230 -0.363575330 0.770933900 C23 C 0.471235010 -0.271146650 0.762257150 H1 H 0.605552690 0.175504340 0.666134060 H2 H 0.659447640 0.293679080 0.829996010 H3 H 0.648224360 0.109119180 0.478927670 H4 H 0.508006410 0.177970460 0.680475510 H5 H 0.720524760 0.339576140 1.025365970 H6 H 0.696865640 -0.049096600 0.286055060 H7 H 0.401607030 0.095944490 0.710569200 H8 H 0.616890370 -0.478906700 0.775454310 H9 H 0.671411760 -0.396887170 0.945356680 H10 H 0.660188540 -0.581451170 0.594289120 H11 H 0.519970630 -0.512598340 0.795835860 H12 H 0.730243570 -0.221396730 1.119077290 H13 H 0.706583610 -0.610070840 0.379764720 H14 H 0.411325800 -0.465030000 0.804278270 O1 O 0.761169690 0.125159120 1.182370700 O2 O 0.730089400 -0.385341080 0.211329770 O3 O 0.342288740 -0.194831530 0.768913830 N1 N 0.715384940 0.196530830 1.024280090 N2 N 0.693261170 -0.167023490 0.332745430 N3 N 0.417081050 -0.031371950 0.729794600 N4 N 0.720619120 -0.105593750 1.074750380 N5 N 0.698495670 -0.469148020 0.383215910 N6 N 0.422315430 -0.333496730 0.780265290 #END data_T2_00691 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 79.6366 _cell_length_b 14.6929 _cell_length_c 12.5731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342140890 0.170176760 0.258344040 C2 C 0.343191550 0.094466700 0.341588620 C3 C 0.351835160 0.098878470 0.437657200 C4 C 0.351255510 0.022401130 0.502788060 C5 C 0.354215840 -0.083440170 0.636497950 C6 C 0.348573840 0.128909700 0.154342920 C7 C 0.361746190 0.162282430 0.092932040 C8 C 0.365694550 0.114777330 0.000544600 C9 C 0.377009590 0.062414480 -0.156450800 C10 C 0.323430290 0.188755840 0.241440640 C11 C 0.315459810 0.272440590 0.253307950 C12 C 0.298260290 0.275257970 0.234225910 C13 C 0.270544830 0.315768120 0.212528270 C14 C 0.325726420 0.026278600 0.203268760 C15 C 0.334260410 0.016171670 0.311621960 C16 C 0.333668040 -0.060384180 0.376701250 C17 C 0.342303590 -0.056075930 0.472751800 C18 C 0.339642660 0.050614110 0.124376050 C19 C 0.343578870 0.003018020 0.031975660 C20 C 0.356742660 0.036299990 -0.029491850 C21 C 0.314499070 0.110460210 0.211473870 C22 C 0.297292620 0.113177030 0.192351730 C23 C 0.289308380 0.196781120 0.204189690 H1 H 0.349078380 0.230990250 0.281622990 H2 H 0.358731220 0.159351840 0.460799790 H3 H 0.368643150 0.222751680 0.116078580 H4 H 0.322357850 0.332905090 0.276458770 H5 H 0.365483830 0.045719240 0.645776550 H6 H 0.386350390 0.179255050 -0.080175370 H7 H 0.288882800 0.411190330 0.257649160 H8 H 0.318789490 -0.034538200 0.179994990 H9 H 0.326768900 -0.120846900 0.353557560 H10 H 0.336680620 -0.057448740 0.008835780 H11 H 0.290395460 0.052705500 0.169215520 H12 H 0.339519640 -0.181896470 0.558659240 H13 H 0.360386010 -0.048359650 -0.167294590 H14 H 0.262918650 0.183574890 0.170529500 O1 O 0.358322370 -0.120220400 0.718630540 O2 O 0.385727820 0.055176300 -0.234865610 O3 O 0.257710680 0.359804240 0.208857690 N1 N 0.358292210 0.003956850 0.601678470 N2 N 0.377812090 0.128856710 -0.077358930 N3 N 0.286643780 0.345810430 0.238603160 N4 N 0.344308590 -0.118630580 0.554759400 N5 N 0.363828540 0.006268870 -0.124277750 N6 N 0.272660170 0.223222580 0.191684420 #END data_T2_00692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2541 _cell_length_b 16.9218 _cell_length_c 16.2969 _cell_angle_alpha 90.0 _cell_angle_beta 132.8997 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.459463690 0.762237200 0.383582810 C2 C 0.598952850 0.741245220 0.447992180 C3 C 0.686317150 0.708986450 0.555126030 C4 C 0.809266510 0.694055940 0.599327910 C5 C 1.020663080 0.658948270 0.708398960 C6 C 0.444273350 0.849758150 0.353158470 C7 C 0.401559780 0.908769610 0.380545590 C8 C 0.394390010 0.985125760 0.344971120 C9 C 0.365632890 1.118482820 0.306801530 C10 C 0.378414670 0.716782320 0.272988920 C11 C 0.280361370 0.663958160 0.232988750 C12 C 0.217847150 0.628446950 0.130017160 C13 C 0.086952530 0.555339490 -0.032536590 C14 C 0.522722520 0.793067270 0.271569650 C15 C 0.633371780 0.758019900 0.387045510 C16 C 0.756330190 0.743108330 0.431152630 C17 C 0.843765500 0.710869570 0.538239580 C18 C 0.478692650 0.866533030 0.292211530 C19 C 0.471573800 0.942891770 0.256571070 C20 C 0.428889220 1.001939630 0.283882820 C21 C 0.412833970 0.733557100 0.212041910 C22 C 0.350374970 0.698080310 0.109014950 C23 C 0.252345980 0.645260520 0.068928880 H1 H 0.432733240 0.749207370 0.430925900 H2 H 0.659724790 0.696026020 0.602186560 H3 H 0.374976820 0.895810560 0.427613660 H4 H 0.253789210 0.651001010 0.280065610 H5 H 0.925882960 0.644594140 0.764809040 H6 H 0.326188610 1.065297430 0.397135610 H7 H 0.071086570 0.549731530 0.086492480 H8 H 0.549461520 0.806096660 0.224233040 H9 H 0.782902710 0.756058070 0.384074450 H10 H 0.498155510 0.955842920 0.209500250 H11 H 0.376967100 0.711033720 0.061952590 H12 H 1.025944470 0.693360600 0.587628140 H13 H 0.426247230 1.114064150 0.219952420 H14 H 0.171146270 0.598499350 -0.090689700 O1 O 1.127877420 0.634917960 0.785498920 O2 O 0.340203960 1.187481890 0.302572400 O3 O 0.005157770 0.510314240 -0.105427520 N1 N 0.917632370 0.662861760 0.701394890 N2 N 0.356704330 1.056383790 0.357492240 N3 N 0.118060190 0.574152380 0.066906540 N4 N 0.971522490 0.689125960 0.605969940 N5 N 0.410595250 1.082648190 0.262067870 N6 N 0.171951010 0.600416580 -0.028518080 #END data_T2_00693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.7763 _cell_length_b 12.5467 _cell_length_c 27.2194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018009070 0.037497090 0.323116170 C2 C -0.031522480 -0.066774030 0.337936940 C3 C -0.091880770 -0.128185420 0.308274240 C4 C -0.130003500 -0.220848410 0.328659050 C5 C -0.210091810 -0.378218280 0.344433880 C6 C -0.014068870 0.120765800 0.360818660 C7 C -0.059761650 0.217082540 0.350401810 C8 C -0.083203990 0.282184620 0.390036590 C9 C -0.136185400 0.415975610 0.441335040 C10 C 0.126709970 0.020489440 0.331484310 C11 C 0.199384580 0.032446580 0.296397090 C12 C 0.294335730 0.013159800 0.311354170 C13 C 0.459859190 -0.008802650 0.317107170 C14 C 0.057606960 -0.018079690 0.412161780 C15 C -0.009977060 -0.097013270 0.386386760 C16 C -0.048054690 -0.189696270 0.406827600 C17 C -0.108407990 -0.251158030 0.377221480 C18 C 0.007476530 0.090526390 0.409268810 C19 C -0.015935230 0.155570840 0.448956180 C20 C -0.061608680 0.251875090 0.438599170 C21 C 0.148255480 -0.009750120 0.379934440 C22 C 0.243210640 -0.029064590 0.394950950 C23 C 0.315931280 -0.017149730 0.359916480 H1 H 0.001271290 0.060982850 0.285483090 H2 H -0.108510050 -0.104831390 0.270854850 H3 H -0.076397940 0.240433200 0.312982760 H4 H 0.182739990 0.055793690 0.258978490 H5 H -0.220460590 -0.301484290 0.275968930 H6 H -0.152789850 0.425606840 0.364681720 H7 H 0.392876250 0.036698930 0.250949560 H8 H 0.074339630 -0.041570220 0.449794810 H9 H -0.031404850 -0.213050990 0.444244560 H10 H 0.000707750 0.132212870 0.486373490 H11 H 0.259845350 -0.052425590 0.432368840 H12 H -0.157825010 -0.389394670 0.416819860 H13 H -0.090152550 0.337698160 0.505532740 H14 H 0.455512080 -0.051209220 0.391800860 O1 O -0.260281870 -0.456754300 0.339736360 O2 O -0.171390000 0.498237180 0.456254270 O3 O 0.545302050 -0.012580370 0.306873270 N1 N -0.191335120 -0.298819280 0.309836670 N2 N -0.128049570 0.381284680 0.392817960 N3 N 0.382358670 0.017540350 0.286439040 N4 N -0.157601130 -0.346165320 0.385695080 N5 N -0.094316160 0.333938420 0.468676450 N6 N 0.416092360 -0.029806110 0.362297550 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.5223 _cell_length_b 23.8661 _cell_length_c 21.9376 _cell_angle_alpha 90.0 _cell_angle_beta 86.1138 _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 0.446710450 0.812322120 0.917728040 C2 C 0.346071990 0.855602910 0.893383850 C3 C 0.200100650 0.851213110 0.895241550 C4 C 0.126984600 0.895296270 0.870580480 C5 C -0.039774500 0.955489550 0.836631130 C6 C 0.550234160 0.797002390 0.863943310 C7 C 0.575962480 0.743325880 0.841032880 C8 C 0.674594780 0.738112530 0.791603520 C9 C 0.824809440 0.707327950 0.711952180 C10 C 0.532506960 0.843338070 0.963608750 C11 C 0.543282320 0.828636070 1.024506960 C12 C 0.626946580 0.862408910 1.058907330 C13 C 0.749529660 0.903578890 1.133971910 C14 C 0.576386560 0.898561570 0.870559280 C15 C 0.416629120 0.902525860 0.867719340 C16 C 0.343622940 0.946660690 0.843036480 C17 C 0.197705690 0.942328330 0.844856320 C18 C 0.620791690 0.843925610 0.838278550 C19 C 0.719486000 0.838774500 0.788827240 C20 C 0.745316030 0.785144610 0.765879150 C21 C 0.603064460 0.890261370 0.937944060 C22 C 0.686805160 0.924084080 0.972301490 C23 C 0.697667590 0.909440860 1.033183270 H1 H 0.391901720 0.775875540 0.937661850 H2 H 0.145615130 0.814975160 0.915068300 H3 H 0.521469210 0.707088300 0.860856420 H4 H 0.488780260 0.792398790 1.044326620 H5 H -0.095747800 0.878829900 0.878797310 H6 H 0.695791300 0.651636730 0.764657650 H7 H 0.626840930 0.831310790 1.151014410 H8 H 0.631187240 0.935009170 0.850623620 H9 H 0.398120270 0.982900920 0.823221370 H10 H 0.773975800 0.875015100 0.769008970 H11 H 0.741286860 0.960324850 0.952479210 H12 H 0.109372070 1.015242100 0.804186640 H13 H 0.900914090 0.788048610 0.690047520 H14 H 0.831963430 0.967722390 1.076403310 O1 O -0.151391580 0.975744040 0.824986170 O2 O 0.888254910 0.677340250 0.675076150 O3 O 0.797677190 0.913333840 1.182530580 N1 N -0.015804820 0.904384980 0.864991500 N2 N 0.724575010 0.691872670 0.758221150 N3 N 0.660115340 0.859926060 1.119606560 N4 N 0.094667270 0.977852840 0.824808340 N5 N 0.835046570 0.765340570 0.718037670 N6 N 0.770587000 0.933394090 1.079423210 #END data_T2_00695 loop_ _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 14.6087 _cell_length_b 9.7452 _cell_length_c 29.4971 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509726420 0.698420300 0.917494210 C2 C 0.466107980 0.591636340 0.886220910 C3 C 0.472418220 0.449863360 0.890973050 C4 C 0.427622300 0.369819330 0.858835220 C5 C 0.367274010 0.195129370 0.815620750 C6 C 0.569414090 0.789124320 0.887203640 C7 C 0.662616270 0.813436430 0.892778070 C8 C 0.704725990 0.899525760 0.861465580 C9 C 0.804757950 1.031448560 0.819779730 C10 C 0.431463650 0.789647340 0.934184740 C11 C 0.408648210 0.814353360 0.979261950 C12 C 0.334708520 0.900825520 0.987461610 C13 C 0.220557570 1.033448270 1.018698650 C14 C 0.418793390 0.808302370 0.851869050 C15 C 0.416631220 0.651423520 0.850514230 C16 C 0.371775860 0.571478130 0.818340860 C17 C 0.378030460 0.429745450 0.823045530 C18 C 0.519937130 0.848911810 0.851496680 C19 C 0.561972800 0.935052220 0.820145080 C20 C 0.655134270 0.959451980 0.825675740 C21 C 0.381986510 0.849434820 0.898477790 C22 C 0.308005480 0.935968580 0.906629330 C23 C 0.285116770 0.960751580 0.951672030 H1 H 0.548157120 0.651976890 0.945228390 H2 H 0.510623790 0.403696580 0.918552930 H3 H 0.700823680 0.767261370 0.920355800 H4 H 0.446858070 0.768168880 1.006837170 H5 H 0.447386150 0.155395000 0.873359270 H6 H 0.847901500 0.921058380 0.877169680 H7 H 0.313058940 0.922857150 1.059276410 H8 H 0.380362630 0.854737410 0.824133370 H9 H 0.333558520 0.617658770 0.790767520 H10 H 0.523757290 0.981224780 0.792569640 H11 H 0.269792700 0.982132360 0.879051310 H12 H 0.303549630 0.329204990 0.769554480 H13 H 0.704065040 1.094871350 0.773365330 H14 H 0.169223570 1.096669670 0.955471560 O1 O 0.347640580 0.082113290 0.801638450 O2 O 0.873688250 1.087774520 0.806646400 O3 O 0.171202650 1.090121310 1.045830600 N1 N 0.419932330 0.228524050 0.853498550 N2 N 0.794571600 0.944699160 0.857058860 N3 N 0.294308380 0.946415690 1.027398090 N4 N 0.342465860 0.322133530 0.797592220 N5 N 0.717105330 1.038308040 0.801152290 N6 N 0.216841790 1.040024690 0.971491570 #END data_T2_00696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.3204 _cell_length_b 19.7103 _cell_length_c 14.378 _cell_angle_alpha 90.0 _cell_angle_beta 130.7708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253073250 1.085076780 0.616011190 C2 C 0.251663840 1.009249800 0.636548870 C3 C 0.252770780 0.956597740 0.573650550 C4 C 0.251170090 0.890726640 0.606027500 C5 C 0.249385830 0.774921040 0.624166380 C6 C 0.200633460 1.115781660 0.586834730 C7 C 0.158815080 1.152721910 0.482113240 C8 C 0.114284400 1.176468270 0.472668010 C9 C 0.033278840 1.226059910 0.413632740 C10 C 0.303642100 1.114136400 0.740599580 C11 C 0.348448610 1.149668270 0.765180640 C12 C 0.390565510 1.172000300 0.885069560 C13 C 0.469477290 1.218977990 1.064733610 C14 C 0.248265110 1.061584700 0.785548880 C15 C 0.249047760 0.996467850 0.728794590 C16 C 0.247449310 0.930597380 0.761290550 C17 C 0.248547950 0.877914950 0.698487720 C18 C 0.198017280 1.102999590 0.679080910 C19 C 0.153493570 1.126721140 0.669755190 C20 C 0.111662080 1.163656540 0.565128150 C21 C 0.301026020 1.101354290 0.832845950 C22 C 0.343126990 1.123667710 0.952821370 C23 C 0.387943410 1.159188680 0.977529610 H1 H 0.255104750 1.095002880 0.544358640 H2 H 0.254796460 0.966473180 0.502417230 H3 H 0.160838310 1.162592990 0.410875140 H4 H 0.350468780 1.159534380 0.693936680 H5 H 0.253298010 0.818716290 0.496555720 H6 H 0.055454730 1.231740950 0.303817830 H7 H 0.454795400 1.225240250 0.899898070 H8 H 0.246232560 1.051654160 0.857198740 H9 H 0.245434230 0.920729140 0.832541540 H10 H 0.151476040 1.116848630 0.741001460 H11 H 0.341106260 1.113790530 1.024061730 H12 H 0.245692660 0.781557000 0.764727950 H13 H 0.047849670 1.194583190 0.571991010 H14 H 0.447189430 1.188082230 1.168069890 O1 O 0.249124660 0.714506880 0.608653780 O2 O -0.010725690 1.256994290 0.355512710 O3 O 0.513783860 1.248447680 1.138425290 N1 N 0.251624560 0.827798910 0.562967610 N2 N 0.066560470 1.214128020 0.382674970 N3 N 0.440087020 1.208065800 0.940227920 N4 N 0.247528610 0.807786050 0.707397930 N5 N 0.062464270 1.194114810 0.527104900 N6 N 0.435991000 1.188052580 1.084658250 #END data_T2_00697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5669 _cell_length_b 14.9145 _cell_length_c 13.1107 _cell_angle_alpha 90.0 _cell_angle_beta 128.753 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221048880 0.638245530 0.480978200 C2 C 0.265885820 0.733616260 0.493917790 C3 C 0.369197890 0.770129000 0.604889900 C4 C 0.394588910 0.858557370 0.596936970 C5 C 0.475463650 0.999106580 0.634194550 C6 C 0.097480270 0.647907580 0.440078450 C7 C 0.059155520 0.612344820 0.505779370 C8 C -0.057123930 0.628674250 0.452534810 C9 C -0.237702810 0.636152260 0.406198150 C10 C 0.204963780 0.596349720 0.364211060 C11 C 0.257053570 0.517455760 0.366132180 C12 C 0.231219230 0.490448210 0.249097120 C13 C 0.217570100 0.417947180 0.085031020 C14 C 0.082388820 0.730581540 0.269352120 C15 C 0.190440640 0.783856230 0.378771690 C16 C 0.215732530 0.872323980 0.370667560 C17 C 0.318968410 0.908914150 0.481523180 C18 C 0.022034570 0.698147970 0.324931710 C19 C -0.094311280 0.714541010 0.271554680 C20 C -0.132744750 0.679031250 0.337120910 C21 C 0.129518150 0.646590110 0.249064190 C22 C 0.103587430 0.619651390 0.131908840 C23 C 0.155598880 0.540804830 0.133683520 H1 H 0.279652240 0.599224560 0.570419420 H2 H 0.427466050 0.731321480 0.693810950 H3 H 0.117425930 0.573543180 0.594706050 H4 H 0.315326320 0.478660890 0.455065520 H5 H 0.557773480 0.899486740 0.779679260 H6 H -0.095135240 0.567193260 0.570940600 H7 H 0.321686680 0.367444180 0.276925950 H8 H 0.023789220 0.769607730 0.179915540 H9 H 0.157467380 0.911118420 0.281732320 H10 H -0.152574280 0.753341210 0.182624950 H11 H 0.045326150 0.658458190 0.042985490 H12 H 0.338443150 1.045542190 0.444932280 H13 H -0.314467080 0.713247030 0.236191900 H14 H 0.102354140 0.513498700 -0.057821940 O1 O 0.541005500 1.062818100 0.686636850 O2 O -0.316550690 0.626363530 0.412463570 O3 O 0.230928700 0.364014010 0.026300840 N1 N 0.488021560 0.914561850 0.687118730 N2 N -0.122695460 0.603750220 0.491877770 N3 N 0.267162540 0.416894020 0.216853150 N4 N 0.369896250 0.993223120 0.506833070 N5 N -0.240820710 0.682412030 0.311592490 N6 N 0.149037360 0.495555790 0.036567570 #END data_T2_00698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4546 _cell_length_b 15.1038 _cell_length_c 33.8828 _cell_angle_alpha 90.0 _cell_angle_beta 142.6567 _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 0.283928510 0.977566470 0.779600820 C2 C 0.213851030 1.054523080 0.731683060 C3 C 0.102423040 1.047946870 0.664143150 C4 C 0.053329540 1.126089190 0.628962050 C5 C -0.064482280 1.233322160 0.549899440 C6 C 0.430568700 0.981003530 0.823183180 C7 C 0.501411150 0.912596270 0.832593790 C8 C 0.634630080 0.928892770 0.874385660 C9 C 0.853276890 0.921983560 0.937382860 C10 C 0.283218420 1.000240990 0.823326490 C11 C 0.230113690 0.948026860 0.832836380 C12 C 0.239344710 0.980523440 0.874722330 C13 C 0.229153870 1.003515660 0.937890150 C14 C 0.394860350 1.128285270 0.837198740 C15 C 0.274209290 1.136529260 0.763022260 C16 C 0.225199550 1.214758470 0.727891080 C17 C 0.113828020 1.208286040 0.660374070 C18 C 0.490927400 1.063010260 0.854522540 C19 C 0.624188740 1.079409710 0.896342280 C20 C 0.695128930 1.011089780 0.905797740 C21 C 0.343577020 1.082247800 0.854665850 C22 C 0.352890840 1.114839320 0.896584560 C23 C 0.299843070 1.062720090 0.906134320 H1 H 0.237043400 0.913869970 0.755256420 H2 H 0.055805660 0.984611400 0.639943020 H3 H 0.454791290 0.849263010 0.808389840 H4 H 0.183491320 0.884696010 0.808628070 H5 H -0.118091350 1.098876580 0.526188940 H6 H 0.722122890 0.813842260 0.880936090 H7 H 0.150713630 0.888495650 0.881385720 H8 H 0.441740890 1.191984270 0.861539280 H9 H 0.271811800 1.278091470 0.752097600 H10 H 0.670798610 1.142744850 0.920545070 H11 H 0.399498960 1.178176760 0.920783300 H12 H 0.057378920 1.337281150 0.617296520 H13 H 0.897594960 1.052246060 0.972045070 H14 H 0.326186680 1.126899490 0.972494480 O1 O -0.146246640 1.269843930 0.497565120 O2 O 0.957323370 0.895466810 0.963508080 O3 O 0.206800760 0.993524320 0.964091310 N1 N -0.053719470 1.143207400 0.562503300 N2 N 0.732199860 0.876594700 0.894321560 N3 N 0.197752280 0.946411200 0.894757880 N4 N 0.040784020 1.271605470 0.611571430 N5 N 0.826703280 1.004992990 0.943389420 N6 N 0.292255560 1.074809630 0.943825800 #END data_T2_00699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.8542 _cell_length_b 7.131 _cell_length_c 23.8974 _cell_angle_alpha 90.0 _cell_angle_beta 89.7305 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363324690 0.428817870 0.849799200 C2 C 0.341834620 0.514346200 0.796827340 C3 C 0.309110870 0.427802490 0.761368550 C4 C 0.293780360 0.529567740 0.715111590 C5 C 0.257898210 0.635156860 0.634443900 C6 C 0.417838980 0.436336830 0.842080920 C7 C 0.449040050 0.284176040 0.844674930 C8 C 0.497647950 0.320318140 0.836485490 C9 C 0.579763160 0.304801680 0.826080310 C10 C 0.351462850 0.564904260 0.897373360 C11 C 0.326835070 0.520866370 0.946448380 C12 C 0.319597020 0.665158750 0.984748280 C13 C 0.298641160 0.849246340 1.060141650 C14 C 0.394276570 0.763871020 0.830610870 C15 C 0.358675600 0.696649000 0.786387050 C16 C 0.343367610 0.798630630 0.740131500 C17 C 0.310660470 0.712294400 0.704647040 C18 C 0.434680110 0.618640680 0.831640500 C19 C 0.483297080 0.655008110 0.823437560 C20 C 0.514528190 0.503044960 0.826020790 C21 C 0.368303930 0.747208360 0.886932960 C22 C 0.361092010 0.891696200 0.925211090 C23 C 0.336477070 0.847885040 0.974283790 H1 H 0.350243010 0.287215110 0.857906820 H2 H 0.296102650 0.287014540 0.769437190 H3 H 0.436031620 0.143385590 0.852739220 H4 H 0.313826530 0.380072670 0.954507590 H5 H 0.243634180 0.366887600 0.667007120 H6 H 0.538302700 0.064449650 0.842456540 H7 H 0.280927890 0.562892690 1.056728420 H8 H 0.407357120 0.905473080 0.822499610 H9 H 0.356372020 0.939430840 0.732073620 H10 H 0.496301310 0.795805850 0.815375410 H11 H 0.374096390 1.032490690 0.917143980 H12 H 0.292593380 0.896869500 0.636655470 H13 H 0.587262360 0.594431960 0.812106090 H14 H 0.329888040 1.092874030 1.026377290 O1 O 0.233421950 0.643013160 0.592786050 O2 O 0.620450010 0.245784850 0.823233980 O3 O 0.282400480 0.900459940 1.104661260 N1 N 0.262079730 0.486871980 0.672181560 N2 N 0.537707850 0.203971830 0.836286420 N3 N 0.296977640 0.670191870 1.036719920 N4 N 0.288447810 0.772305700 0.655835120 N5 N 0.564075950 0.489405430 0.819939610 N6 N 0.323345670 0.955625950 1.020373190 #END data_T2_00700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.3072 _cell_length_b 8.9014 _cell_length_c 21.8502 _cell_angle_alpha 71.0208 _cell_angle_beta 81.6927 _cell_angle_gamma 135.6008 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916714880 0.467250250 0.175543880 C2 C 0.750306990 0.169102200 0.215314690 C3 C 0.625870910 0.075720500 0.208100460 C4 C 0.483000690 -0.204647250 0.249182640 C5 C 0.227342680 -0.640479930 0.303932910 C6 C 0.934877700 0.478742920 0.241786010 C7 C 0.965653880 0.645761790 0.256844060 C8 C 0.978047700 0.625869070 0.320197280 C9 C 1.008954120 0.670775440 0.416038900 C10 C 1.042594020 0.526470740 0.128272450 C11 C 1.163898240 0.733547200 0.047878730 C12 C 1.266831150 0.753706310 0.015756370 C13 C 1.464828890 0.872520460 -0.064611200 C14 C 0.883988620 0.134650760 0.261456180 C15 C 0.732500920 -0.011865100 0.262059580 C16 C 0.589650570 -0.292391680 0.303185870 C17 C 0.465153200 -0.386035350 0.296036170 C18 C 0.917071350 0.297774290 0.288531300 C19 C 0.929432860 0.277645310 0.351930510 C20 C 0.960199930 0.444480440 0.367051120 C21 C 1.024787680 0.345501920 0.175017680 C22 C 1.127677430 0.365432900 0.142964750 C23 C 1.248983810 0.572318730 0.062609760 H1 H 0.930540120 0.607808170 0.139236300 H2 H 0.639637030 0.215497910 0.171992080 H3 H 0.979407490 0.785524130 0.220739640 H4 H 1.177637410 0.873292470 0.011779040 H5 H 0.310095830 -0.297878450 0.228765370 H6 H 1.025679750 0.902599440 0.331393440 H7 H 1.442995510 1.087243010 -0.108637890 H8 H 0.870152240 -0.005921710 0.297766160 H9 H 0.575912150 -0.432140920 0.339280500 H10 H 0.915682190 0.137881350 0.388029030 H11 H 1.113912800 0.225652490 0.179068180 H12 H 0.258330350 -0.823978620 0.364659930 H13 H 0.973918050 0.376504040 0.467287330 H14 H 1.391232230 0.561146220 0.027257100 O1 O 0.091088040 -0.831076930 0.321230670 O2 O 1.030979630 0.745694660 0.456019870 O3 O 1.579079550 0.988186790 -0.121932120 N1 N 0.337977930 -0.363553470 0.255057560 N2 N 1.007301700 0.759327990 0.351061530 N3 N 1.397682480 0.932093620 -0.060530560 N4 N 0.310098800 -0.646896140 0.328246520 N5 N 0.979421540 0.475984000 0.424250880 N6 N 1.369802500 0.648749500 0.012658660 #END data_T2_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 15.6089 _cell_length_b 27.4459 _cell_length_c 9.6437 _cell_angle_alpha 90.0 _cell_angle_beta 40.4122 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330901940 0.832154150 0.097448190 C2 C 0.219648630 0.814426960 0.329355520 C3 C 0.185228990 0.766062090 0.395793250 C4 C 0.080551430 0.757443380 0.615042580 C5 C -0.081991930 0.724181540 0.952985240 C6 C 0.266618710 0.866712820 0.072086610 C7 C 0.271686550 0.862320010 -0.077836770 C8 C 0.206517930 0.897686280 -0.075007210 C9 C 0.116908170 0.945601500 -0.136489840 C10 C 0.421000650 0.863692490 0.076779810 C11 C 0.555866400 0.856748080 -0.069136350 C12 C 0.620523630 0.889558990 -0.062286150 C13 C 0.770516840 0.932756420 -0.116338970 C14 C 0.205943310 0.902884830 0.369268820 C15 C 0.151658720 0.852911650 0.477253100 C16 C 0.046928220 0.844345010 0.696637050 C17 C 0.012403470 0.796017530 0.763284070 C18 C 0.198628180 0.905197750 0.219985220 C19 C 0.133384190 0.940603680 0.223010520 C20 C 0.138369530 0.936260510 0.073234640 C21 C 0.353010190 0.902177430 0.224678610 C22 C 0.417564700 0.935031350 0.231709120 C23 C 0.552375890 0.928133090 0.085954930 H1 H 0.383709280 0.802260380 -0.017424950 H2 H 0.237750650 0.736341760 0.281561450 H3 H 0.324199370 0.832597630 -0.192058030 H4 H 0.608368840 0.827023360 -0.183345770 H5 H 0.046448370 0.680353210 0.677196170 H6 H 0.228553670 0.883066440 -0.320235260 H7 H 0.826913730 0.871298580 -0.301745420 H8 H 0.153129190 0.932776490 0.484152660 H9 H -0.005568930 0.874068570 0.810851530 H10 H 0.080878350 0.970325240 0.337235300 H11 H 0.365048480 0.964750770 0.345945200 H12 H -0.151208910 0.792233950 1.107157440 H13 H 0.030898540 0.994947970 0.109722500 H14 H 0.629256880 0.983180060 0.128213050 O1 O -0.152936770 0.695162320 1.098676510 O2 O 0.086260070 0.961416030 -0.211400000 O3 O 0.872159790 0.945955550 -0.187094950 N1 N 0.021586780 0.714646300 0.733816640 N2 N 0.191909270 0.904257550 -0.199146440 N3 N 0.751611610 0.893259110 -0.181896010 N4 N -0.084865730 0.774902230 0.965381670 N5 N 0.085455940 0.964513360 0.032419520 N6 N 0.645158470 0.953514970 0.049670110 #END data_T2_00702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5896 _cell_length_b 12.4037 _cell_length_c 33.5878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830998770 0.225342680 0.410080390 C2 C 0.805910950 0.221000640 0.365547920 C3 C 0.708367830 0.244470520 0.348080890 C4 C 0.701651750 0.235746490 0.306863900 C5 C 0.649591120 0.233679510 0.241160990 C6 C 0.872532670 0.113457720 0.421244080 C7 C 0.831012740 0.046468130 0.450617580 C8 C 0.880341160 -0.052727720 0.456253540 C9 C 0.931718590 -0.221749890 0.477021910 C10 C 0.925089690 0.302421740 0.414561940 C11 C 0.927746310 0.394344160 0.438303720 C12 C 1.021257050 0.454102930 0.438303910 C13 C 1.154174790 0.578448800 0.448668930 C14 C 0.992630210 0.168075770 0.367836900 C15 C 0.893854910 0.189841700 0.342563250 C16 C 0.887257400 0.181089100 0.301326910 C17 C 0.789800160 0.204515190 0.283825780 C18 C 0.960477110 0.082298430 0.398259250 C19 C 1.009904070 -0.016913930 0.403863050 C20 C 0.968489650 -0.083959430 0.433215380 C21 C 1.013034230 0.271262600 0.391577080 C22 C 1.106636630 0.330962210 0.391549500 C23 C 1.109405310 0.422871730 0.415265860 H1 H 0.762686710 0.249544510 0.427932520 H2 H 0.640454080 0.268543970 0.365833750 H3 H 0.763093860 0.070537650 0.468368410 H4 H 0.859821430 0.418408770 0.456052290 H5 H 0.543916410 0.275849350 0.287059840 H6 H 0.802211600 -0.141092280 0.502993870 H7 H 1.005855900 0.591493660 0.477028090 H8 H 1.060937820 0.143872600 0.349982630 H9 H 0.955183030 0.157034130 0.283577030 H10 H 1.077824680 -0.040972800 0.386111180 H11 H 1.174551530 0.306898030 0.373795480 H12 H 0.799582660 0.185265600 0.220239800 H13 H 1.057879470 -0.231675750 0.436174540 H14 H 1.261523140 0.500908540 0.410208670 O1 O 0.596502440 0.241161780 0.211238840 O2 O 0.935764150 -0.306457630 0.494857060 O3 O 1.203230930 0.655750350 0.460748520 N1 N 0.618419710 0.252772680 0.280387860 N2 N 0.860015990 -0.137235390 0.482365600 N3 N 1.050512200 0.547992470 0.458087370 N4 N 0.756114650 0.203986910 0.244400470 N5 N 0.997710550 -0.186021600 0.446378040 N6 N 1.188207010 0.499206540 0.422099780 #END data_T2_00703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6225 _cell_length_b 12.5804 _cell_length_c 29.7153 _cell_angle_alpha 90.0 _cell_angle_beta 41.2061 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485836180 1.015129550 0.936334470 C2 C 0.528464060 1.123335480 0.901429710 C3 C 0.577759420 1.188944470 0.903833050 C4 C 0.611108490 1.284721080 0.868485040 C5 C 0.679606120 1.448333080 0.819739230 C6 C 0.381457340 1.022864760 0.981821330 C7 C 0.307108360 1.003986790 1.051842480 C8 C 0.216788490 1.015246500 1.084123370 C9 C 0.057058240 1.022865950 1.160183960 C10 C 0.528189940 0.935852760 0.879811760 C11 C 0.577252720 0.843835980 0.864040960 C12 C 0.610381070 0.781945190 0.810506200 C13 C 0.678490140 0.654562670 0.728183690 C14 C 0.457457880 1.068759080 0.869164670 C15 C 0.513023360 1.152515140 0.864882550 C16 C 0.546351080 1.248300070 0.829491230 C17 C 0.595631960 1.313968600 0.831852870 C18 C 0.366016440 1.052044750 0.945274020 C19 C 0.275699800 1.063343200 0.977499830 C20 C 0.201311700 1.044494260 1.047491300 C21 C 0.512749170 0.965032730 0.843264320 C22 C 0.545844110 0.903192090 0.789698870 C23 C 0.594904590 0.811192590 0.773874100 H1 H 0.497830450 0.992467870 0.964722110 H2 H 0.589689150 1.166398970 0.932054620 H3 H 0.319037700 0.981449370 1.080065240 H4 H 0.589181240 0.821307930 0.892265350 H5 H 0.684479260 1.371577260 0.879876640 H6 H 0.114535520 0.982050280 1.191553170 H7 H 0.683469880 0.644891130 0.796051010 H8 H 0.445465240 1.091427700 0.840776810 H9 H 0.534431270 1.270826590 0.801261240 H10 H 0.263779550 1.085877630 0.949271030 H11 H 0.533922580 0.925735640 0.761471910 H12 H 0.639590930 1.456407340 0.773628460 H13 H 0.069646500 1.066878040 1.085305090 H14 H 0.638579730 0.729720050 0.689803740 O1 O 0.721706280 1.530609170 0.802934760 O2 O -0.026876690 1.018978740 1.212299500 O3 O 0.720389680 0.576152120 0.692829340 N1 N 0.661826180 1.367099680 0.860269920 N2 N 0.128708660 1.002756640 1.151809560 N3 N 0.660853230 0.687367280 0.781878610 N4 N 0.637650600 1.412786610 0.803047530 N5 N 0.104532970 1.048444270 1.094587280 N6 N 0.636677750 0.733054770 0.724656110 #END data_T2_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 19.5221 _cell_length_b 14.6124 _cell_length_c 43.5332 _cell_angle_alpha 90.0 _cell_angle_beta 22.1684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215015470 0.844490770 0.811788630 C2 C 0.069765380 0.873136430 0.848911050 C3 C -0.086864660 0.824303390 0.906817730 C4 C -0.202578860 0.862125940 0.933039720 C5 C -0.433997800 0.894087980 0.995259420 C6 C 0.394540810 0.842490500 0.719584940 C7 C 0.511058160 0.767877080 0.668719960 C8 C 0.668557620 0.779919280 0.586146870 C9 C 0.941362640 0.764307070 0.447586480 C10 C 0.230550480 0.923293810 0.828318050 C11 C 0.209103750 0.916630030 0.868909450 C12 C 0.228589550 0.996638400 0.877820980 C13 C 0.246667410 1.106464970 0.908107740 C14 C 0.287863290 0.998680920 0.755404320 C15 C 0.109402190 0.957031480 0.818232240 C16 C -0.006238490 0.994957070 0.844413040 C17 C -0.162850040 0.946216060 0.902289640 C18 C 0.434177900 0.926386020 0.688905870 C19 C 0.591684840 0.938532540 0.606314740 C20 C 0.708286770 0.864009440 0.555396550 C21 C 0.270187400 1.007189460 0.797639080 C22 C 0.289730300 1.087284460 0.806504390 C23 C 0.268318350 1.080728360 0.847070980 H1 H 0.184223610 0.779325270 0.835619210 H2 H -0.117475840 0.759515010 0.930514000 H3 H 0.480440720 0.703086360 0.692416790 H4 H 0.178479600 0.851836420 0.892606640 H5 H -0.433694880 0.774464570 1.021968930 H6 H 0.825459550 0.655652780 0.520572150 H7 H 0.189425060 0.968897780 0.942192610 H8 H 0.318646560 1.063845200 0.731575800 H9 H 0.024372800 1.059754440 0.820722700 H10 H 0.622290090 1.003327610 0.582624900 H11 H 0.320329870 1.152076650 0.782814490 H12 H -0.318465190 1.018360200 0.932781110 H13 H 0.940692420 0.899548900 0.431383490 H14 H 0.304658780 1.212793220 0.853003150 O1 O -0.572764940 0.888519990 1.038109920 O2 O 1.081061210 0.732472210 0.379557360 O3 O 0.245649440 1.143899390 0.933336070 N1 N -0.366563240 0.832365780 0.988874250 N2 N 0.811219590 0.721226940 0.519876240 N3 N 0.216341510 1.014224690 0.914229370 N4 N -0.304503570 0.963721310 0.940840150 N5 N 0.873278880 0.852582300 0.471842110 N6 N 0.278400620 1.145580330 0.866195370 #END data_T2_00705 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2053 _cell_length_b 9.094 _cell_length_c 33.6616 _cell_angle_alpha 90.0 _cell_angle_beta 128.4144 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194962320 0.916664180 0.362472010 C2 C 0.165645380 0.964817950 0.309355170 C3 C 0.108625560 0.898315250 0.264000710 C4 C 0.090039880 0.958968080 0.219450710 C5 C 0.038965020 1.015374360 0.136874480 C6 C 0.277286320 0.888861350 0.392135070 C7 C 0.314163280 0.758465030 0.416398080 C8 C 0.389495180 0.755220110 0.441484960 C9 C 0.511744370 0.693709810 0.487429380 C10 C 0.188720470 1.051048810 0.386920240 C11 C 0.151102520 1.057043360 0.406779100 C12 C 0.151916030 1.190223640 0.427456380 C13 C 0.136631380 1.380500900 0.465259610 C14 C 0.263355300 1.142919190 0.363923940 C15 C 0.202858130 1.087923580 0.310145260 C16 C 0.184321140 1.148728480 0.265607710 C17 C 0.127339090 1.082359960 0.220242600 C18 C 0.314499340 1.011967640 0.392925120 C19 C 0.389859540 1.008880900 0.418004980 C20 C 0.426794600 0.878611970 0.442276850 C21 C 0.225933440 1.174155330 0.387710290 C22 C 0.226798500 1.307457640 0.408386060 C23 C 0.189215150 1.313615310 0.428248290 H1 H 0.166056620 0.821041820 0.361856690 H2 H 0.079883840 0.803248160 0.263393240 H3 H 0.285420830 0.663393890 0.415787370 H4 H 0.122359460 0.961967120 0.406164760 H5 H 0.000944020 0.837650930 0.154850420 H6 H 0.433775710 0.543171430 0.475788640 H7 H 0.090348000 1.171929780 0.455479160 H8 H 0.292259050 1.238539710 0.364535940 H9 H 0.213058480 1.243812570 0.266220250 H10 H 0.418596220 1.103960980 0.418614370 H11 H 0.255534970 1.402532540 0.408992050 H12 H 0.109126960 1.195537700 0.157147120 H13 H 0.541959440 0.901058880 0.478086520 H14 H 0.198532380 1.529815880 0.457776880 O1 O 0.000460790 1.012453570 0.091054510 O2 O 0.568957870 0.625680520 0.512590700 O3 O 0.117881130 1.451515470 0.485909090 N1 N 0.037151910 0.921081700 0.168770810 N2 N 0.442014900 0.645622840 0.468965750 N3 N 0.120798630 1.233737670 0.449982940 N4 N 0.095416260 1.113829780 0.170007830 N5 N 0.500279270 0.838370590 0.470202540 N6 N 0.179062920 1.426485880 0.451219740 #END data_T2_00706 loop_ _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 14.6619 _cell_length_b 9.5547 _cell_length_c 17.6302 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628407930 0.229023070 0.477825820 C2 C 0.686262270 0.323119050 0.528939510 C3 C 0.779467150 0.347183590 0.521624840 C4 C 0.819745960 0.436718100 0.574065480 C5 C 0.917201500 0.573361030 0.644773040 C6 C 0.582870820 0.122239780 0.530218570 C7 C 0.589127550 -0.022651140 0.523987000 C8 C 0.542430310 -0.102104380 0.577505910 C9 C 0.479361950 -0.277326200 0.650194190 C10 C 0.551666050 0.321375270 0.447005230 C11 C 0.531708700 0.343971230 0.370805240 C12 C 0.458797380 0.432053570 0.354339030 C13 C 0.347352060 0.566040360 0.297863920 C14 C 0.534206110 0.345500500 0.584126250 C15 C 0.635006820 0.386494490 0.586777600 C16 C 0.675206940 0.476097830 0.639275320 C17 C 0.768371370 0.500240960 0.632038040 C18 C 0.531615110 0.185615510 0.588057120 C19 C 0.484866410 0.106264600 0.641638760 C20 C 0.491055700 -0.038581720 0.635478730 C21 C 0.500410300 0.384751240 0.504843770 C22 C 0.427448110 0.472885940 0.488456420 C23 C 0.407422860 0.495576320 0.412311420 H1 H 0.668222870 0.179797750 0.432901730 H2 H 0.819046180 0.298244580 0.476950250 H3 H 0.628712290 -0.071590640 0.479316060 H4 H 0.571300020 0.295030620 0.326138620 H5 H 0.963321640 0.457066580 0.551084220 H6 H 0.562470850 -0.321739290 0.556042410 H7 H 0.441634660 0.450381440 0.233489850 H8 H 0.494396500 0.394728090 0.629052880 H9 H 0.635616420 0.525050200 0.683938560 H10 H 0.445281460 0.155216440 0.686305600 H11 H 0.387869390 0.521836150 0.533127680 H12 H 0.814314530 0.641308830 0.719228440 H13 H 0.413461830 -0.137497900 0.724185900 H14 H 0.292626180 0.634621370 0.401634220 O1 O 0.985204930 0.631280390 0.667812840 O2 O 0.458704960 -0.391629040 0.674319570 O3 O 0.300003570 0.622512210 0.250669530 N1 N 0.909068320 0.482656520 0.583140190 N2 N 0.534128790 -0.245827560 0.587784710 N3 N 0.421083240 0.476364130 0.286075570 N4 N 0.828817040 0.581884360 0.673697940 N5 N 0.453877920 -0.146599810 0.678342820 N6 N 0.340832240 0.575592290 0.376633620 #END data_T2_00707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.4006 _cell_length_b 11.5918 _cell_length_c 23.8224 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095583180 0.573703540 0.120768990 C2 C 0.112116900 0.594266450 0.059105280 C3 C 0.112285380 0.511293640 0.016878840 C4 C 0.128758870 0.547454300 -0.036802680 C5 C 0.152057340 0.562172360 -0.130878100 C6 C 0.152021420 0.614485260 0.154811480 C7 C 0.185759080 0.548512110 0.193074800 C8 C 0.235803460 0.601682400 0.219904230 C9 C 0.321049270 0.647794590 0.274417350 C10 C 0.042431850 0.657325090 0.134467260 C11 C -0.015986150 0.627369000 0.155602050 C12 C -0.058120910 0.716562450 0.165293970 C13 C -0.143001000 0.829158240 0.188175010 C14 C 0.124579750 0.785684330 0.100408370 C15 C 0.127893910 0.709605480 0.048027140 C16 C 0.144377980 0.745908500 -0.005655690 C17 C 0.144572520 0.663061460 -0.047906600 C18 C 0.167798630 0.729824970 0.143733260 C19 C 0.217852020 0.783129390 0.170539900 C20 C 0.251617350 0.717289730 0.208800310 C21 C 0.058208990 0.772664920 0.123388990 C22 C 0.016106740 0.861984930 0.133067360 C23 C -0.042307320 0.832169410 0.154190100 H1 H 0.083329350 0.484113670 0.129372170 H2 H 0.100094540 0.422220050 0.025436730 H3 H 0.173571440 0.459435760 0.201629580 H4 H -0.028169860 0.538289340 0.164153390 H5 H 0.125576130 0.404449390 -0.094371350 H6 H 0.280284450 0.482840320 0.276681830 H7 H -0.144552270 0.648872690 0.197712840 H8 H 0.136835320 0.875272000 0.091801790 H9 H 0.156556550 0.834989400 -0.014209700 H10 H 0.230033770 0.872207580 0.161982900 H11 H 0.028292560 0.951060020 0.124507160 H12 H 0.171442340 0.739757360 -0.126577360 H13 H 0.326150160 0.818149180 0.244477000 H14 H -0.098685540 0.984181140 0.165507970 O1 O 0.160556950 0.538379260 -0.179763710 O2 O 0.363751220 0.641344970 0.307594960 O3 O -0.194244710 0.859414750 0.203867280 N1 N 0.133668930 0.488765140 -0.087516010 N2 N 0.278386600 0.562086000 0.259555930 N3 N -0.118990390 0.717392720 0.185706450 N4 N 0.158371100 0.669352840 -0.104861210 N5 N 0.303089090 0.742673550 0.242210500 N6 N -0.094288070 0.897980520 0.168360970 #END data_T2_00708 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 15.8098 _cell_length_b 14.8727 _cell_length_c 12.612 _cell_angle_alpha 90.0 _cell_angle_beta 53.2143 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852999870 0.822791480 0.084506810 C2 C 0.811168510 0.796075980 0.225244130 C3 C 0.818497930 0.847270410 0.311822700 C4 C 0.775291310 0.810955970 0.436190570 C5 C 0.717631120 0.782132140 0.649224960 C6 C 0.927844080 0.747439280 -0.005865740 C7 C 1.033311840 0.757724500 -0.113655920 C8 C 1.088258150 0.680493020 -0.183705120 C9 C 1.211733130 0.576161850 -0.329477700 C10 C 0.758482380 0.818392500 0.080094320 C11 C 0.721517810 0.888348390 0.044636380 C12 C 0.633993200 0.870804670 0.046948150 C13 C 0.494521630 0.876633810 0.034732120 C14 C 0.763077760 0.667095860 0.151700990 C15 C 0.762241770 0.711361850 0.261804340 C16 C 0.718974410 0.674950580 0.386191370 C17 C 0.726250760 0.726044920 0.472835880 C18 C 0.878917160 0.662724530 0.030694720 C19 C 0.933787220 0.585402890 -0.039286210 C20 C 1.039217800 0.595581650 -0.147059860 C21 C 0.709555260 0.733677780 0.116654940 C22 C 0.621993960 0.716027640 0.119005460 C23 C 0.584952730 0.785893810 0.083593340 H1 H 0.891003540 0.888592530 0.056112410 H2 H 0.856277030 0.912699000 0.283584320 H3 H 1.071093620 0.823151960 -0.141888470 H4 H 0.759303070 0.953774440 0.016410190 H5 H 0.796387570 0.902128880 0.551202830 H6 H 1.248735800 0.713564070 -0.344809820 H7 H 0.592121590 0.988648850 -0.011344230 H8 H 0.725074430 0.601294660 0.180102470 H9 H 0.681180160 0.609528360 0.414425440 H10 H 0.895995650 0.519979540 -0.011046490 H11 H 0.584206180 0.650602620 0.147250920 H12 H 0.654150070 0.655852040 0.657489360 H13 H 1.106498250 0.467287100 -0.238525760 H14 H 0.449885420 0.742371220 0.094939570 O1 O 0.699329890 0.789660060 0.756751330 O2 O 1.293455350 0.541994210 -0.420111200 O3 O 0.431030320 0.903302520 0.017890250 N1 N 0.768911850 0.843112690 0.544304420 N2 N 1.192036350 0.666729870 -0.293801730 N3 N 0.577872630 0.924030440 0.018075420 N4 N 0.692306550 0.710474820 0.601547280 N5 N 1.115431310 0.534091800 -0.236558440 N6 N 0.501267240 0.791392370 0.075318900 #END data_T2_00709 loop_ _symmetry_equiv_pos_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 9.2979 _cell_length_b 23.2409 _cell_length_c 10.3251 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.498438660 0.419657360 0.942854190 C2 C 0.597720120 0.391195190 0.843600930 C3 C 0.747325420 0.393144750 0.844015030 C4 C 0.818400250 0.364322440 0.744774090 C5 C 0.983871150 0.324571800 0.605103620 C6 C 0.397621130 0.458799310 0.865754470 C7 C 0.378944900 0.517611190 0.884787690 C8 C 0.281689530 0.545660410 0.804179270 C9 C 0.136494330 0.610863750 0.698911640 C10 C 0.404386090 0.371529890 0.997991030 C11 C 0.391444410 0.356946850 1.128207250 C12 C 0.299936410 0.311580930 1.158807080 C13 C 0.165355050 0.241287830 1.258782820 C14 C 0.358663680 0.364905550 0.765579900 C15 C 0.521668160 0.361404680 0.747145940 C16 C 0.592625970 0.332546860 0.647812590 C17 C 0.742171550 0.334462640 0.648094880 C18 C 0.321568770 0.429008680 0.769298730 C19 C 0.224244070 0.457012610 0.688583080 C20 C 0.205460690 0.515800690 0.707499610 C21 C 0.328333720 0.341739160 0.901535300 C22 C 0.236744350 0.296348740 0.932003630 C23 C 0.223707800 0.281721170 1.062128160 H1 H 0.557515540 0.442796870 1.017772440 H2 H 0.806054030 0.416148660 0.918518040 H3 H 0.437681560 0.540616160 0.959283890 H4 H 0.450190260 0.379953280 1.202695440 H5 H 1.047493720 0.373595170 0.766359820 H6 H 0.271707360 0.635694830 0.852250400 H7 H 0.298161180 0.297343210 1.364799320 H8 H 0.299595020 0.341765910 0.690656600 H9 H 0.533884310 0.309535660 0.573329300 H10 H 0.165510300 0.434002480 0.614093090 H11 H 0.178019050 0.273340240 0.857505550 H12 H 0.826399610 0.286989580 0.485950360 H13 H 0.050610270 0.549089320 0.571842450 H14 H 0.077064470 0.210738390 1.084389920 O1 O 1.096297580 0.310864830 0.554667810 O2 O 0.077340780 0.655113820 0.667489790 O3 O 0.112102020 0.210707830 1.340684740 N1 N 0.963628230 0.357615730 0.716411380 N2 N 0.237983820 0.602781700 0.796739700 N3 N 0.262693780 0.286306010 1.276171760 N4 N 0.844552830 0.310972300 0.565390770 N5 N 0.118909000 0.556138380 0.645718410 N6 N 0.143618820 0.239662500 1.125150570 #END data_T2_00710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.4372 _cell_length_b 14.8243 _cell_length_c 9.8598 _cell_angle_alpha 90.0 _cell_angle_beta 45.2316 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057660320 0.219788110 0.447676820 C2 C -0.052415600 0.166272700 0.634217160 C3 C -0.042614970 0.074683120 0.655259440 C4 C -0.154433070 0.038436900 0.837720760 C5 C -0.307729410 -0.052631580 1.103998840 C6 C -0.038068190 0.262993580 0.420910310 C7 C -0.016215190 0.252741980 0.262557760 C8 C -0.115968200 0.297860330 0.265580570 C9 C -0.246979930 0.356959500 0.200690960 C10 C 0.115528420 0.297463220 0.484276090 C11 C 0.266526340 0.316172480 0.379254320 C12 C 0.295948270 0.390252640 0.435630230 C13 C 0.403339130 0.502800200 0.469216260 C14 C -0.158689820 0.318289790 0.734836590 C15 C -0.170131770 0.219867730 0.790460890 C16 C -0.282065510 0.183702320 0.973080300 C17 C -0.272422880 0.092156500 0.994327800 C18 C -0.155785260 0.316588870 0.577155050 C19 C -0.255668350 0.361762190 0.580382180 C20 C -0.233958550 0.351579960 0.422187850 C21 C -0.002188630 0.351058550 0.640521060 C22 C 0.027074390 0.425192090 0.697076800 C23 C 0.177958800 0.443972170 0.592236870 H1 H 0.149092870 0.178156000 0.326319060 H2 H 0.048309440 0.033297210 0.534587560 H3 H 0.074701770 0.211350500 0.141891940 H4 H 0.357434550 0.274774530 0.258595160 H5 H -0.114883690 -0.103354340 0.833560440 H6 H -0.059257430 0.271634720 0.006571480 H7 H 0.536096230 0.405133860 0.252436840 H8 H -0.250127750 0.359916740 0.856201370 H9 H -0.372967800 0.225099730 1.093746000 H10 H -0.346577960 0.403154130 0.701053820 H11 H -0.063844130 0.466577930 0.817754670 H12 H -0.457102660 0.052454250 1.287785070 H13 H -0.401474830 0.427445160 0.460793840 H14 H 0.193877180 0.560943750 0.706659220 O1 O -0.359805650 -0.117755360 1.207804790 O2 O -0.286732950 0.374776730 0.121600070 O3 O 0.495220790 0.550110540 0.444543160 N1 N -0.178612020 -0.048373250 0.908022460 N2 N -0.126593670 0.302375850 0.134480640 N3 N 0.430290990 0.427264920 0.364421220 N4 N -0.362921510 0.035541120 1.152655190 N5 N -0.310903920 0.386289810 0.379113920 N6 N 0.245980860 0.511179030 0.609054800 #END data_T2_00711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.2018 _cell_length_b 20.1013 _cell_length_c 22.6446 _cell_angle_alpha 90.0 _cell_angle_beta 117.9575 _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 0.183890840 0.419386840 0.988705240 C2 C 0.117272260 0.397355930 0.970344040 C3 C 0.072380180 0.375747190 0.907682300 C4 C 0.014257430 0.357778270 0.901124180 C5 C -0.087246550 0.323037360 0.864519280 C6 C 0.190901820 0.489862000 1.016830380 C7 C 0.207928120 0.546060220 0.993260270 C8 C 0.211743810 0.605912020 1.025808070 C9 C 0.224556650 0.714785300 1.061378260 C10 C 0.227424110 0.375362870 1.047220310 C11 C 0.275142230 0.335264940 1.049192450 C12 C 0.309652960 0.298793420 1.107285380 C13 C 0.379113530 0.229890540 1.189999920 C14 C 0.160377820 0.425861940 1.088545500 C15 C 0.104478930 0.400879040 1.024667320 C16 C 0.046356680 0.382913610 1.018182960 C17 C 0.001434330 0.361309520 0.955573720 C18 C 0.178108330 0.493385210 1.071153940 C19 C 0.181904230 0.553226660 1.103762010 C20 C 0.198920630 0.609443480 1.080257670 C21 C 0.214630630 0.378885980 1.101543920 C22 C 0.249118480 0.342431500 1.159693570 C23 C 0.296829940 0.302324650 1.161734840 H1 H 0.193825880 0.416650130 0.946508580 H2 H 0.082265860 0.373021740 0.865731810 H3 H 0.217809090 0.543336020 0.951306480 H4 H 0.285017780 0.332542420 1.007234810 H5 H -0.046732280 0.326330200 0.800268640 H6 H 0.238730600 0.684974890 0.980497880 H7 H 0.380212870 0.241046800 1.098241440 H8 H 0.150438540 0.428598300 1.130739240 H9 H 0.036481170 0.385629780 1.060140870 H10 H 0.172024110 0.555944080 1.145716700 H11 H 0.239233140 0.345150890 1.201644610 H12 H -0.083924650 0.336572350 0.958194480 H13 H 0.201539650 0.695217230 1.138424800 H14 H 0.343021370 0.251290070 1.256167980 O1 O -0.139759670 0.302877090 0.829270520 O2 O 0.235184250 0.773931360 1.065994920 O3 O 0.421005330 0.190856170 1.220638860 N1 N -0.039964550 0.334579570 0.847007130 N2 N 0.227044610 0.670052640 1.015584970 N3 N 0.359397050 0.254827070 1.125727900 N4 N -0.059995210 0.340095660 0.932061740 N5 N 0.207013560 0.675568880 1.100639330 N6 N 0.339366050 0.260343140 1.210782420 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6756 _cell_length_b 8.2839 _cell_length_c 43.0731 _cell_angle_alpha 90.0 _cell_angle_beta 141.5684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013983510 0.345324880 0.097214830 C2 C -0.026970670 0.481789150 0.060863980 C3 C -0.062696170 0.466110720 0.016613290 C4 C -0.096928020 0.605419940 -0.011396330 C5 C -0.160742030 0.794874180 -0.070179590 C6 C 0.118682880 0.396921850 0.147986340 C7 C 0.205465540 0.309875250 0.177008710 C8 C 0.293764430 0.377794820 0.222289900 C9 C 0.456076070 0.435484560 0.298766750 C10 C -0.047954260 0.345810540 0.102561950 C11 C -0.101319520 0.215808620 0.093369730 C12 C -0.153208620 0.240766170 0.100422720 C13 C -0.249631060 0.219169270 0.106343170 C14 C 0.016642500 0.621050170 0.126124290 C15 C -0.025523880 0.631811400 0.076593700 C16 C -0.059753320 0.771276170 0.048609550 C17 C -0.095477950 0.755790970 0.004369930 C18 C 0.120129780 0.546945160 0.163716170 C19 C 0.208408330 0.615044050 0.209005210 C20 C 0.295214790 0.528166290 0.238056260 C21 C -0.046507520 0.495833940 0.118291740 C22 C -0.098376520 0.520975710 0.125366140 C23 C -0.151758590 0.391136840 0.116188960 H1 H 0.012859260 0.228798680 0.084995770 H2 H -0.063819700 0.350240520 0.004465180 H3 H 0.204343340 0.194010890 0.164858980 H4 H -0.102439770 0.099950890 0.081218270 H5 H -0.147970050 0.550467250 -0.077678080 H6 H 0.416726830 0.221437270 0.260095410 H7 H -0.229359900 0.023418330 0.083920740 H8 H 0.017765790 0.737581540 0.138341100 H9 H -0.058642530 0.887133400 0.060757500 H10 H 0.209520480 0.730906990 0.221151600 H11 H -0.097261960 0.636845250 0.137511100 H12 H -0.143764170 0.986604980 -0.031949530 H13 H 0.420933170 0.657573450 0.305824810 H14 H -0.225152240 0.459555350 0.129650390 O1 O -0.196382880 0.857977180 -0.106995030 O2 O 0.545307250 0.425809210 0.336650730 O3 O -0.303293120 0.165731770 0.105250930 N1 N -0.136591650 0.632646260 -0.056370810 N2 N 0.391619730 0.324887300 0.259574530 N3 N -0.212691860 0.139649440 0.094799250 N4 N -0.134326550 0.867537870 -0.031742640 N5 N 0.393885040 0.559779500 0.284202600 N6 N -0.210426840 0.374541750 0.119427280 #END data_T2_00713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9217 _cell_length_b 13.7273 _cell_length_c 18.4517 _cell_angle_alpha 90.0 _cell_angle_beta 49.4041 _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 0.853073900 0.416415980 0.391178230 C2 C 0.847354600 0.379572060 0.315604670 C3 C 0.775586780 0.298452380 0.324001870 C4 C 0.783338810 0.276907200 0.246912670 C5 C 0.762948680 0.211116860 0.141948420 C6 C 1.004092070 0.419927270 0.342787210 C7 C 1.064156700 0.372736510 0.374038600 C8 C 1.203765260 0.385138440 0.319813730 C9 C 1.426707440 0.382008860 0.257056120 C10 C 0.804512770 0.522266570 0.411151710 C11 C 0.696728500 0.561116850 0.499879340 C12 C 0.668440420 0.659576910 0.503143220 C13 C 0.581509720 0.815273860 0.546484840 C14 C 0.994555120 0.522446050 0.239100420 C15 C 0.924334670 0.437263260 0.232859080 C16 C 0.932174460 0.415803820 0.155686210 C17 C 0.860497770 0.334732540 0.163974730 C18 C 1.081072780 0.477618730 0.260041010 C19 C 1.220745920 0.490089080 0.205721090 C20 C 1.280924730 0.442963710 0.236875470 C21 C 0.881493360 0.579958140 0.328405490 C22 C 0.853317110 0.678468690 0.331562730 C23 C 0.745599160 0.717402180 0.420205480 H1 H 0.793279960 0.371602320 0.455448660 H2 H 0.716126380 0.253905570 0.387912750 H3 H 1.004698630 0.328183450 0.437945310 H4 H 0.637273540 0.516556410 0.563781180 H5 H 0.664643440 0.149087030 0.276860830 H6 H 1.272313250 0.305547320 0.382247830 H7 H 0.498523550 0.702187760 0.647210410 H8 H 1.054348660 0.567254830 0.174826710 H9 H 0.991618380 0.460367510 0.091786620 H10 H 1.280192200 0.534646650 0.141817390 H11 H 0.912767110 0.723019050 0.267654120 H12 H 0.888436110 0.316803930 0.036306700 H13 H 1.496106300 0.473265930 0.141694670 H14 H 0.722318280 0.869905280 0.406656430 O1 O 0.730383490 0.158818940 0.106884270 O2 O 1.528514280 0.364328910 0.245309470 O3 O 0.512184100 0.885284510 0.593316980 N1 N 0.725783200 0.203070440 0.231612240 N2 N 1.294192700 0.349409810 0.330181990 N3 N 0.570432110 0.720426310 0.578027540 N4 N 0.846311650 0.293398320 0.102056540 N5 N 1.414721520 0.439737190 0.200625850 N6 N 0.690960700 0.810753970 0.448471420 #END data_T2_00714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7687 _cell_length_b 14.9301 _cell_length_c 15.9288 _cell_angle_alpha 90.0 _cell_angle_beta 107.4705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084050950 0.790361520 0.479648860 C2 C 0.092909220 0.850460090 0.560364470 C3 C 0.105800200 0.941585980 0.564612230 C4 C 0.112211410 0.984508600 0.644464990 C5 C 0.126886260 1.084773900 0.758841960 C6 C 0.128398210 0.713732180 0.508417900 C7 C 0.171144600 0.689868360 0.468983200 C8 C 0.207411840 0.617770310 0.505138940 C9 C 0.277178810 0.505758970 0.538862920 C10 C 0.022943520 0.748222810 0.462132630 C11 C -0.022988090 0.753391540 0.383792370 C12 C -0.075421120 0.710340490 0.381035710 C13 C -0.169359390 0.651942450 0.342945580 C14 C 0.072507940 0.704568420 0.614143780 C15 C 0.086628610 0.803779840 0.633543180 C16 C 0.093024650 0.846632350 0.713467620 C17 C 0.105916170 0.937719870 0.717813850 C18 C 0.122117640 0.667051650 0.581597160 C19 C 0.158368910 0.594913890 0.617840260 C20 C 0.201116760 0.570981450 0.578488030 C21 C 0.016662870 0.701542310 0.535311930 C22 C -0.035763600 0.658437480 0.532648600 C23 C -0.081716380 0.663551840 0.454384370 H1 H 0.088930250 0.826622400 0.422809590 H2 H 0.110644760 0.977634860 0.508090530 H3 H 0.175992380 0.725921420 0.412465740 H4 H -0.018136400 0.789449270 0.327279770 H5 H 0.131907220 1.124124790 0.634561160 H6 H 0.269496210 0.594029570 0.433164100 H7 H -0.139307830 0.727880210 0.253813620 H8 H 0.067630420 0.668312250 0.670986680 H9 H 0.088168050 0.810578670 0.769979330 H10 H 0.153515510 0.558864270 0.674356110 H11 H -0.040612970 0.622392090 0.589169290 H12 H 0.113648560 0.988418490 0.847302970 H13 H 0.251237000 0.458321550 0.645904790 H14 H -0.157566070 0.592172150 0.466554970 O1 O 0.136728260 1.153062850 0.801751850 O2 O 0.317437390 0.456811190 0.537223670 O3 O -0.219500360 0.632625390 0.301663540 N1 N 0.124813410 1.072859820 0.671101210 N2 N 0.253517880 0.577024240 0.482725180 N3 N -0.128863180 0.702201930 0.314955240 N4 N 0.114979690 0.999772050 0.785677960 N5 N 0.243684470 0.503936730 0.597302340 N6 N -0.138696780 0.629114410 0.429532420 #END data_T2_00715 loop_ _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 22.1379 _cell_length_b 45.796 _cell_length_c 7.164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029900420 0.106023510 0.680081550 C2 C -0.031440600 0.097568910 0.597981360 C3 C -0.083027320 0.090468740 0.699319510 C4 C -0.134627420 0.083363420 0.598217280 C5 C -0.229855910 0.070245390 0.500007130 C6 C 0.075723630 0.084573940 0.597977150 C7 C 0.114263610 0.066540490 0.699312160 C8 C 0.152813610 0.048502560 0.598203480 C9 C 0.223962400 0.015212300 0.499986070 C10 C 0.045416580 0.135930990 0.597973220 C11 C 0.058448360 0.161083220 0.699303820 C12 C 0.071478510 0.186241630 0.598192560 C13 C 0.095524540 0.232674370 0.499969630 C14 C 0.029898080 0.106022300 0.319893340 C15 C -0.031441760 0.097568280 0.402002600 C16 C -0.083029860 0.090467430 0.300672580 C17 C -0.134628640 0.083362800 0.401782930 C18 C 0.075722450 0.084573270 0.401997120 C19 C 0.114260950 0.066539170 0.300661070 C20 C 0.152812440 0.048501860 0.401768710 C21 C 0.045415350 0.135930350 0.401993060 C22 C 0.058445780 0.161081860 0.300654960 C23 C 0.071477330 0.186241020 0.401758600 H1 H 0.029899570 0.106023470 0.832306670 H2 H -0.083024540 0.090472300 0.850675560 H3 H 0.114263270 0.066542300 0.850668220 H4 H 0.058444540 0.161082940 0.850660040 H5 H -0.207905110 0.073270050 0.784875500 H6 H 0.207570930 0.022889410 0.784856320 H7 H 0.089970810 0.221974410 0.784840880 H8 H 0.029895350 0.106021290 0.167668230 H9 H -0.083029330 0.090470020 0.149316510 H10 H 0.114258450 0.066540040 0.149305000 H11 H 0.058440120 0.161080560 0.149298760 H12 H -0.207908710 0.073268200 0.215135490 H13 H 0.207568590 0.022887890 0.215116040 H14 H 0.089968510 0.221972400 0.215100440 O1 O -0.282443930 0.063001430 0.500010870 O2 O 0.263261290 -0.003167540 0.499985430 O3 O 0.108793440 0.258317430 0.499965640 N1 N -0.192538680 0.075389080 0.653427360 N2 N 0.196085690 0.028260640 0.653409220 N3 N 0.086103370 0.214478560 0.653395000 N4 N -0.192540550 0.075388140 0.346581110 N5 N 0.196083590 0.028259540 0.346562810 N6 N 0.086101230 0.214477540 0.346548320 #END data_T2_00716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.5933 _cell_length_b 7.2936 _cell_length_c 25.9849 _cell_angle_alpha 90.0 _cell_angle_beta 99.9649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444170620 0.974579680 0.119112370 C2 C 0.427579820 0.922108640 0.061970790 C3 C 0.428819770 1.033789730 0.018808690 C4 C 0.412019250 0.960332640 -0.030175630 C5 C 0.388878850 0.905605650 -0.118042720 C6 C 0.403229510 0.946093590 0.146997390 C7 C 0.383984200 1.077956650 0.175342290 C8 C 0.346697960 1.024675640 0.197884770 C9 C 0.285756980 1.007178740 0.242026440 C10 C 0.479765580 0.830253120 0.141300880 C11 C 0.524879870 0.864707170 0.164836050 C12 C 0.551969470 0.713995110 0.182563160 C13 C 0.609840480 0.516679310 0.217814710 C14 C 0.412082980 0.645156680 0.108774370 C15 C 0.410120960 0.742869160 0.056345960 C16 C 0.393306070 0.669192840 0.007366910 C17 C 0.394519820 0.780676430 -0.035813560 C18 C 0.385770460 0.766853080 0.141372510 C19 C 0.348470120 0.713355960 0.163900270 C20 C 0.329198360 0.845019260 0.192246820 C21 C 0.462306580 0.651012390 0.135675970 C22 C 0.489365890 0.500108640 0.153394140 C23 C 0.534470110 0.534339260 0.176925270 H1 H 0.457731000 1.113803980 0.123479740 H2 H 0.442307830 1.172210760 0.023155560 H3 H 0.397469870 1.216381830 0.179685850 H4 H 0.538362630 1.003137490 0.169175890 H5 H 0.417573910 1.158052750 -0.090263740 H6 H 0.323168740 1.251037860 0.239384920 H7 H 0.619865680 0.801989550 0.217205670 H8 H 0.398521240 0.505934980 0.104403590 H9 H 0.379826840 0.530757570 0.003025210 H10 H 0.334988530 0.574924780 0.159555340 H11 H 0.475881290 0.361682440 0.149045740 H12 H 0.366818280 0.636976490 -0.106616140 H13 H 0.272413500 0.729960500 0.223033690 H14 H 0.569109710 0.280913180 0.200854280 O1 O 0.380931940 0.924989320 -0.165009100 O2 O 0.256940620 1.047112480 0.267967760 O3 O 0.646632850 0.457318130 0.238830200 N1 N 0.408189960 1.032162830 -0.080310950 N2 N 0.319880430 1.119146990 0.228031460 N3 N 0.597400690 0.699120480 0.207300120 N4 N 0.380854460 0.751525390 -0.089117830 N5 N 0.292544680 0.838509790 0.219224330 N6 N 0.570065060 0.418482820 0.198492980 #END data_T2_00717 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 25.8947 _cell_length_b 25.8657 _cell_length_c 14.1619 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.563186900 0.563107230 0.152987970 C2 C 0.611905160 0.545017080 0.204368670 C3 C 0.619569050 0.496457850 0.244315160 C4 C 0.666817110 0.487508650 0.288123490 C5 C 0.736734300 0.453699560 0.367311510 C6 C 0.545121180 0.611888040 0.204350950 C7 C 0.496617170 0.619569310 0.244296040 C8 C 0.487684630 0.666874940 0.288092040 C9 C 0.453917930 0.736885350 0.367243010 C10 C 0.580691970 0.580617030 0.054907550 C11 C 0.562112890 0.561989200 -0.030804130 C12 C 0.583115390 0.582975740 -0.112693820 C13 C 0.604598820 0.604409830 -0.265506660 C14 C 0.633606600 0.633593280 0.159826050 C15 C 0.650220540 0.583368680 0.208089150 C16 C 0.697507730 0.574470000 0.251883230 C17 C 0.705221610 0.525949360 0.291852570 C18 C 0.583436800 0.650239870 0.208071580 C19 C 0.574556740 0.697582200 0.251864260 C20 C 0.526089150 0.705315790 0.291821410 C21 C 0.619007670 0.618968850 0.058628090 C22 C 0.640051950 0.640001730 -0.023235800 C23 C 0.621519780 0.621416380 -0.108964820 H1 H 0.533426530 0.533317000 0.150100420 H2 H 0.589977740 0.466838920 0.241431420 H3 H 0.467027060 0.589948960 0.241418970 H4 H 0.532524040 0.532367330 -0.033673270 H5 H 0.669350770 0.410175340 0.344080450 H6 H 0.410429990 0.669434530 0.344008940 H7 H 0.548386750 0.548144620 -0.235262800 H8 H 0.663368680 0.663381670 0.162718250 H9 H 0.727099270 0.604089320 0.254746390 H10 H 0.604149450 0.727200150 0.254734000 H11 H 0.669645760 0.669618400 -0.020358100 H12 H 0.780739530 0.521669100 0.354896580 H13 H 0.521818180 0.780929000 0.354823580 H14 H 0.659774770 0.659639280 -0.224446670 O1 O 0.764740860 0.424414940 0.410011870 O2 O 0.424663650 0.764937010 0.409907710 O3 O 0.605865190 0.605625980 -0.350924420 N1 N 0.686866570 0.444455390 0.334089770 N2 N 0.444678190 0.686960030 0.334034920 N3 N 0.573708640 0.573519360 -0.207804410 N4 N 0.746857460 0.504502880 0.339914840 N5 N 0.504669200 0.747007470 0.339860600 N6 N 0.633699740 0.633566790 -0.201978990 #END data_T2_00718 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 52.9469 _cell_length_b 12.5863 _cell_length_c 16.4598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553569040 0.634198380 0.781210470 C2 C 0.573569460 0.556346810 0.750327520 C3 C 0.581695410 0.464961680 0.790117950 C4 C 0.600148360 0.404336740 0.751762300 C5 C 0.629701520 0.279022780 0.715099290 C6 C 0.566280550 0.743301490 0.783414250 C7 C 0.568279550 0.809152480 0.851036650 C8 C 0.580601570 0.905801300 0.840514540 C9 C 0.598836180 1.070739770 0.855216100 C10 C 0.533412860 0.640386960 0.714798290 C11 C 0.507777400 0.619660550 0.724718010 C12 C 0.492458940 0.629701710 0.656478860 C13 C 0.459680880 0.634791970 0.564657270 C14 C 0.571933990 0.688954260 0.642164010 C15 C 0.583561820 0.586139680 0.674672180 C16 C 0.602021230 0.525564100 0.636224920 C17 C 0.610163940 0.434198790 0.675931040 C18 C 0.576273010 0.773094580 0.707758480 C19 C 0.588605620 0.869755350 0.697142000 C20 C 0.590617240 0.935663560 0.764683240 C21 C 0.543405290 0.670179940 0.639142410 C22 C 0.528103390 0.680263280 0.570824320 C23 C 0.502474470 0.659563720 0.580647770 H1 H 0.545808200 0.611054680 0.839975600 H2 H 0.573975670 0.441952190 0.848543670 H3 H 0.560561580 0.786139770 0.909464050 H4 H 0.500061530 0.596644420 0.783147550 H5 H 0.609519230 0.268041460 0.824781030 H6 H 0.581259580 0.992864750 0.953056200 H7 H 0.453866430 0.593731530 0.687048910 H8 H 0.579696160 0.712093280 0.583399630 H9 H 0.609735940 0.548572480 0.577792060 H10 H 0.596322070 0.892760630 0.638710810 H11 H 0.535821920 0.703265740 0.512395240 H12 H 0.638568570 0.354653530 0.604839470 H13 H 0.610308510 1.079478560 0.733114340 H14 H 0.482915710 0.680345930 0.467107600 O1 O 0.643256250 0.201574750 0.715790860 O2 O 0.606136360 1.153587420 0.884269170 O3 O 0.438815090 0.629339540 0.534885150 N1 N 0.612258440 0.310653170 0.773832070 N2 N 0.585828000 0.988636160 0.893821660 N3 N 0.466665700 0.615327080 0.645009520 N4 N 0.627903560 0.357300120 0.655377550 N5 N 0.601473290 1.035282920 0.775367260 N6 N 0.482310950 0.661973740 0.526554900 #END data_T2_00719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.827 _cell_length_b 12.7551 _cell_length_c 15.6621 _cell_angle_alpha 90.0 _cell_angle_beta 111.489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361092330 1.230948650 0.930684080 C2 C 0.350938830 1.271998960 1.013587230 C3 C 0.308908810 1.321678870 1.010958710 C4 C 0.306662170 1.353330260 1.094300260 C5 C 0.285148630 1.419640900 1.210583440 C6 C 0.407626700 1.284316650 0.933984540 C7 C 0.413273600 1.344371010 0.864409480 C8 C 0.458715540 1.386387010 0.880787990 C9 C 0.525211430 1.471810740 0.873484250 C10 C 0.373119970 1.114556860 0.949069230 C11 C 0.349739460 1.031868770 0.892196930 C12 C 0.366143910 0.931108980 0.921284660 C13 C 0.379046800 0.753027170 0.937439920 C14 C 0.431883440 1.198837430 1.083627160 C15 C 0.389456390 1.254527060 1.096803630 C16 C 0.387258580 1.286138860 1.180232070 C17 C 0.345269240 1.335817710 1.177710150 C18 C 0.446144510 1.266844810 1.017201500 C19 C 0.491624130 1.308830720 1.033684710 C20 C 0.497322750 1.368874730 0.964198040 C21 C 0.411637770 1.097084880 1.032286270 C22 C 0.428089620 0.996328820 1.061471160 C23 C 0.404750910 0.913596400 1.004694350 H1 H 0.331173430 1.244522160 0.866047740 H2 H 0.279161080 1.335161230 0.946688060 H3 H 0.383525030 1.357860430 0.800141470 H4 H 0.319990010 1.045366610 0.827931850 H5 H 0.238568300 1.427734570 1.072432510 H6 H 0.458347500 1.475486910 0.763813720 H7 H 0.324527110 0.817450510 0.822377150 H8 H 0.461801010 1.185268670 1.148266390 H9 H 0.417005520 1.272634030 1.244499240 H10 H 0.521370280 1.295332820 1.097954460 H11 H 0.457835100 0.982839410 1.125743720 H12 H 0.350544590 1.376941290 1.314355370 H13 H 0.570324330 1.424692080 1.005735690 H14 H 0.436504160 0.766657350 1.064299230 O1 O 0.262608080 1.461095060 1.251768070 O2 O 0.551274940 1.523803750 0.846413650 O3 O 0.375506800 0.659518950 0.923338630 N1 N 0.270988570 1.403892960 1.116212130 N2 N 0.476565280 1.448572500 0.827539670 N3 N 0.351402060 0.833060440 0.882304900 N4 N 0.331295930 1.376536890 1.246505050 N5 N 0.536872630 1.421217050 0.957832850 N6 N 0.411709400 0.805704670 1.012598220 #END data_T2_00720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.6566 _cell_length_b 8.4355 _cell_length_c 16.7374 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906614480 0.302070620 0.820530630 C2 C 0.869668500 0.368989070 0.852471330 C3 C 0.846758380 0.298172560 0.909554210 C4 C 0.814152630 0.378384510 0.930752610 C5 C 0.758201900 0.460469880 0.985534430 C6 C 0.902115050 0.291409900 0.729799990 C7 C 0.906489050 0.155337330 0.683708120 C8 C 0.901177500 0.170287330 0.601709600 C9 C 0.895604220 0.131935530 0.466043110 C10 C 0.936277750 0.429589060 0.835659410 C11 C 0.969369210 0.409720930 0.878606010 C12 C 0.992780070 0.540904930 0.885673380 C13 C 1.040215320 0.717076220 0.914389770 C14 C 0.889379780 0.570795370 0.756674960 C15 C 0.860291160 0.515202520 0.817727330 C16 C 0.827683530 0.595590180 0.838880430 C17 C 0.804753470 0.524937930 0.895927910 C18 C 0.892737590 0.437624170 0.695055720 C19 C 0.887413910 0.452758080 0.613033690 C20 C 0.891778260 0.316840820 0.566884660 C21 C 0.926900320 0.575803560 0.800915220 C22 C 0.950294170 0.707139850 0.807931820 C23 C 0.983380970 0.687458050 0.850848750 H1 H 0.913897070 0.188499840 0.847518710 H2 H 0.854004160 0.185257380 0.936390090 H3 H 0.913731950 0.042419220 0.710544400 H4 H 0.976608770 0.296799070 0.905442520 H5 H 0.783645700 0.245907850 1.019397750 H6 H 0.909441710 -0.054862500 0.543801530 H7 H 1.041825460 0.480836930 0.954275240 H8 H 0.882094750 0.684365120 0.729688760 H9 H 0.820444700 0.708518930 0.812050550 H10 H 0.880172270 0.565683950 0.586204170 H11 H 0.943049250 0.820061910 0.781102080 H12 H 0.756384210 0.670972540 0.918391860 H13 H 0.882181030 0.370202650 0.442794840 H14 H 1.014564350 0.905900990 0.853267780 O1 O 0.729899370 0.465334640 1.025402560 O2 O 0.895128560 0.070297250 0.400737550 O3 O 1.069002630 0.773905990 0.939875290 N1 N 0.785629030 0.342561080 0.984447940 N2 N 0.903291510 0.061219920 0.539583090 N3 N 1.027126270 0.562288980 0.923510940 N4 N 0.770946830 0.571489300 0.930048960 N5 N 0.888609060 0.290147960 0.485184040 N6 N 1.012443860 0.791217450 0.869112030 #END data_T2_00721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.776 _cell_length_b 20.0927 _cell_length_c 9.4392 _cell_angle_alpha 90.0 _cell_angle_beta 43.65 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173457130 0.444095530 0.253732970 C2 C 0.236300460 0.487858560 0.061899440 C3 C 0.225539090 0.556111880 0.058472430 C4 C 0.290379670 0.587010220 -0.132577760 C5 C 0.377031360 0.660347230 -0.403276910 C6 C 0.131588940 0.389083150 0.222948080 C7 C 0.032755950 0.374265610 0.354959330 C8 C 0.009509430 0.322070380 0.299384670 C9 C -0.066402610 0.242053570 0.278724580 C10 C 0.244473770 0.409879210 0.248105610 C11 C 0.240582870 0.412570560 0.401231410 C12 C 0.312305230 0.377893900 0.366769150 C13 C 0.411670350 0.330212380 0.385067630 C14 C 0.307967930 0.377611040 -0.080044180 C15 C 0.309487890 0.451684180 -0.119708820 C16 C 0.374412150 0.482528520 -0.310943270 C17 C 0.363737300 0.550751780 -0.314608270 C18 C 0.204776790 0.352908560 0.041338560 C19 C 0.181630660 0.300681600 -0.014460470 C20 C 0.082867040 0.285811840 0.117353700 C21 C 0.317661780 0.373704640 0.066495930 C22 C 0.389456580 0.338986890 0.031813740 C23 C 0.385662720 0.341635520 0.184739110 H1 H 0.116609740 0.472195470 0.394792180 H2 H 0.169019760 0.584047430 0.198737770 H3 H -0.023764040 0.402204360 0.495216820 H4 H 0.184061790 0.440512920 0.541480070 H5 H 0.259130030 0.691847310 -0.097879790 H6 H -0.146834160 0.308894110 0.526504930 H7 H 0.290850810 0.389618000 0.623833710 H8 H 0.364816220 0.349514630 -0.221110960 H9 H 0.430939710 0.454588930 -0.451193920 H10 H 0.238157530 0.272745120 -0.154718790 H11 H 0.445982150 0.311053670 -0.108453210 H12 H 0.471897130 0.586683100 -0.625842970 H13 H 0.065932660 0.203728620 -0.001455880 H14 H 0.503616800 0.284452520 0.095872110 O1 O 0.404628240 0.710857910 -0.502504380 O2 O -0.128577890 0.207869130 0.317595660 O3 O 0.446298180 0.313902100 0.445417800 N1 N 0.300158620 0.652823830 -0.190688180 N2 N -0.079575250 0.294620930 0.393337450 N3 N 0.329808410 0.370111460 0.484404910 N4 N 0.414749160 0.596185220 -0.475034390 N5 N 0.035015220 0.237982520 0.108990480 N6 N 0.444399180 0.313473010 0.200057760 #END data_T2_00722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7412 _cell_length_b 17.4452 _cell_length_c 15.567 _cell_angle_alpha 90.0 _cell_angle_beta 62.5629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789613570 0.631514020 0.036293940 C2 C 0.796119120 0.717763310 0.016690020 C3 C 0.883112460 0.765584520 0.003135560 C4 C 0.873264830 0.842775040 -0.013932140 C5 C 0.897363680 0.972424140 -0.043879350 C6 C 0.684847930 0.618720890 0.131002620 C7 C 0.678255880 0.583250690 0.213599610 C8 C 0.574800940 0.577124780 0.292697790 C9 C 0.426149360 0.553002810 0.440216940 C10 C 0.770043040 0.593765970 -0.043103530 C11 C 0.835111260 0.537336200 -0.106927340 C12 C 0.803339920 0.510250990 -0.174289740 C13 C 0.786990120 0.447450300 -0.297080200 C14 C 0.617300690 0.683737310 0.030034610 C15 C 0.702363460 0.746177900 0.013284290 C16 C 0.692401060 0.823383800 -0.003792180 C17 C 0.779291260 0.871255730 -0.017345860 C18 C 0.591091620 0.647135740 0.127597000 C19 C 0.487542570 0.641050720 0.206671740 C20 C 0.480827020 0.605605600 0.289284370 C21 C 0.676286760 0.622180850 -0.046509310 C22 C 0.644398880 0.595135890 -0.113854940 C23 C 0.709366530 0.538731560 -0.177703490 H1 H 0.862438640 0.609445620 0.038939640 H2 H 0.955522560 0.743634260 0.005757990 H3 H 0.750666840 0.561305690 0.216225020 H4 H 0.907523020 0.515397210 -0.104298100 H5 H 1.017260360 0.904520480 -0.032420450 H6 H 0.585861320 0.520532170 0.410767080 H7 H 0.916222860 0.423916740 -0.264234690 H8 H 0.544477670 0.705810680 0.027389530 H9 H 0.619994910 0.845323700 -0.006430570 H10 H 0.415137220 0.662995770 0.204036320 H11 H 0.571993870 0.617086690 -0.116486170 H12 H 0.744698550 0.987126310 -0.042321500 H13 H 0.313298600 0.603136330 0.400865960 H14 H 0.643659500 0.506521400 -0.274134350 O1 O 0.936619560 1.036156640 -0.059474870 O2 O 0.370003880 0.531805220 0.522618200 O3 O 0.803919250 0.404915510 -0.363957520 N1 N 0.942908140 0.904951990 -0.030155260 N2 N 0.539385400 0.545784640 0.384401070 N3 N 0.848379960 0.455395340 -0.246962480 N4 N 0.796113860 0.949441070 -0.035487790 N5 N 0.392591070 0.590274170 0.379068860 N6 N 0.701585630 0.499884830 -0.252295000 #END data_T2_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 11.9587 _cell_length_b 21.0406 _cell_length_c 24.1437 _cell_angle_alpha 90.0 _cell_angle_beta 81.0632 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169509670 0.922110200 0.879614220 C2 C 0.259497300 0.901435390 0.914532650 C3 C 0.300612990 0.937834550 0.955095430 C4 C 0.382781410 0.910321730 0.982371300 C5 C 0.516531200 0.887453010 1.038507300 C6 C 0.223513840 0.914841130 0.818223880 C7 C 0.234381150 0.962518370 0.777785560 C8 C 0.286282380 0.946282630 0.724042370 C9 C 0.364156270 0.944224220 0.630657470 C10 C 0.075424930 0.872283790 0.889917110 C11 C -0.038217030 0.884173970 0.909783240 C12 C -0.110852140 0.832142770 0.916363640 C13 C -0.262819410 0.764020090 0.934314450 C14 C 0.242509780 0.808390080 0.855964270 C15 C 0.299216550 0.839560140 0.901664620 C16 C 0.381407450 0.811972070 0.928920260 C17 C 0.422592990 0.848302610 0.969473410 C18 C 0.263233510 0.852965510 0.805355740 C19 C 0.315176610 0.836654570 0.751610200 C20 C 0.326094310 0.884263460 0.711144330 C21 C 0.115144530 0.810408100 0.877049050 C22 C 0.042578080 0.758310910 0.883607910 C23 C -0.071040720 0.770123790 0.903465780 H1 H 0.138661020 0.970171730 0.889610270 H2 H 0.269925830 0.985618880 0.965034910 H3 H 0.203702110 1.010304030 0.787725880 H4 H -0.068886540 0.931961290 0.919724320 H5 H 0.432555510 0.975516780 1.042786940 H6 H 0.293045110 1.027489260 0.669398240 H7 H -0.280934730 0.862513090 0.947406730 H8 H 0.273364540 0.760329310 0.845970040 H9 H 0.412071730 0.764182830 0.918983900 H10 H 0.345848840 0.788866650 0.741674640 H11 H 0.073259830 0.710524620 0.873672800 H12 H 0.548025680 0.795636070 1.005377780 H13 H 0.408513320 0.847608220 0.631988370 H14 H -0.165464920 0.682632400 0.909996380 O1 O 0.579399420 0.891948540 1.073068870 O2 O 0.396149310 0.960208820 0.582646080 O3 O -0.357729540 0.743523490 0.947798060 N1 N 0.440816040 0.932699950 1.024059000 N2 N 0.310334810 0.981316570 0.674798310 N3 N -0.226560820 0.827003520 0.934825350 N4 N 0.503004860 0.835821110 1.003911450 N5 N 0.372524380 0.884437800 0.654650780 N6 N -0.164371490 0.730124590 0.914677900 #END data_T2_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 8.704 _cell_length_b 16.5394 _cell_length_c 17.0498 _cell_angle_alpha 90.0 _cell_angle_beta 94.6529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903440990 0.020214950 0.775128520 C2 C 0.987528320 -0.041296680 0.830168940 C3 C 0.957377960 -0.056752770 0.907680590 C4 C 1.047048030 -0.115330180 0.948096850 C5 C 1.160255040 -0.204605390 1.038895470 C6 C 1.027653490 0.076621630 0.747698900 C7 C 1.031264670 0.160343060 0.755858310 C8 C 1.154694060 0.200962990 0.726898690 C9 C 1.330186450 0.294756610 0.689654360 C10 C 0.840892590 -0.027147270 0.702355500 C11 C 0.687460480 -0.030705870 0.672407830 C12 C 0.653807240 -0.077392000 0.605337110 C13 C 0.539389110 -0.144733510 0.497758190 C14 C 1.116598450 -0.056499850 0.709095580 C15 C 1.103507390 -0.083037250 0.794240210 C16 C 1.193294950 -0.141658710 0.834596950 C17 C 1.163296670 -0.157167820 0.912084620 C18 C 1.143633480 0.034880860 0.711770030 C19 C 1.267184190 0.075436130 0.682774050 C20 C 1.270943300 0.159125440 0.690886480 C21 C 0.956872510 -0.068888170 0.666426590 C22 C 0.923378870 -0.115612180 0.599323970 C23 C 0.770055580 -0.119229570 0.569324900 H1 H 0.813357080 0.052635770 0.803038320 H2 H 0.867794860 -0.024519010 0.935422430 H3 H 0.941688190 0.192576510 0.783605620 H4 H 0.597891930 0.001527540 0.700161470 H5 H 0.978973760 -0.128177200 1.066041790 H6 H 1.134537560 0.328990490 0.746303430 H7 H 0.410569540 -0.073374590 0.570638980 H8 H 1.206686460 -0.088922420 0.681190670 H9 H 1.282855190 -0.173898500 0.806843100 H10 H 1.356750980 0.043196080 0.655025560 H11 H 1.012953910 -0.147851970 0.571581530 H12 H 1.316142640 -0.249523460 0.961591780 H13 H 1.471705330 0.207644850 0.641851690 H14 H 0.747739150 -0.194719510 0.466187890 O1 O 1.190673320 -0.242354210 1.098980930 O2 O 1.394986090 0.358105860 0.679017180 O3 O 0.444102240 -0.170381200 0.448301080 N1 N 1.047864880 -0.145146420 1.024381760 N2 N 1.193389070 0.282480750 0.725313150 N3 N 0.516210490 -0.093863170 0.560985920 N4 N 1.229454530 -0.210500180 0.968127720 N5 N 1.374979440 0.217126980 0.669059520 N6 N 0.697800690 -0.159217150 0.504732150 #END data_T2_00725 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 28.112 _cell_length_b 13.6174 _cell_length_c 12.5541 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570737650 0.981625380 0.000986680 C2 C 0.578405950 0.871363050 0.016716400 C3 C 0.544108010 0.798561790 0.004233850 C4 C 0.558225060 0.702066960 0.022271210 C5 C 0.563138330 0.534314700 0.042258540 C6 C 0.585498180 1.030534760 0.105581390 C7 C 0.557162660 1.091596720 0.167850300 C8 C 0.577246210 1.129001590 0.260647040 C9 C 0.593172190 1.208372300 0.418590990 C10 C 0.607222830 1.014178520 -0.082230130 C11 C 0.597152700 1.061450240 -0.177899800 C12 C 0.635505060 1.085053360 -0.243083020 C13 C 0.685147570 1.138946170 -0.376707670 C14 C 0.656885780 0.939507280 0.055270500 C15 C 0.625279260 0.848446720 0.046252200 C16 C 0.639454540 0.751946670 0.064313650 C17 C 0.605207340 0.679097310 0.051875630 C18 C 0.632371770 1.007618240 0.135117550 C19 C 0.652510170 1.044980920 0.227930720 C20 C 0.624228560 1.106031900 0.290251840 C21 C 0.654096470 0.991261920 -0.052694130 C22 C 0.692499670 1.014834800 -0.117819500 C23 C 0.682487260 1.062083800 -0.213478720 H1 H 0.534328650 0.999422410 -0.021954010 H2 H 0.507909120 0.816265030 -0.018586650 H3 H 0.520962500 1.109294050 0.145034450 H4 H 0.560951030 1.079140910 -0.200709920 H5 H 0.499286580 0.603643600 -0.001869930 H6 H 0.526784270 1.220752990 0.342657270 H7 H 0.610985150 1.157168650 -0.385439740 H8 H 0.693293810 0.921704050 0.078213280 H9 H 0.675656910 0.734252270 0.087114530 H10 H 0.688711300 1.027280750 0.250736210 H11 H 0.728699360 0.997128410 -0.095007940 H12 H 0.635554380 0.537022030 0.083995160 H13 H 0.663052460 1.154133550 0.428521810 H14 H 0.747253140 1.090548970 -0.299573510 O1 O 0.552879110 0.448018640 0.045121690 O2 O 0.588997530 1.258560270 0.497628380 O3 O 0.699588690 1.175034240 -0.458682230 N1 N 0.533724730 0.613492060 0.017094710 N2 N 0.559443440 1.190716150 0.339368720 N3 N 0.638204430 1.131268130 -0.341663490 N4 N 0.607114850 0.577611680 0.063339140 N5 N 0.632833480 1.154835290 0.385613640 N6 N 0.711594580 1.095387230 -0.295418870 #END data_T2_00726 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.1454 _cell_length_b 13.1559 _cell_length_c 12.4412 _cell_angle_alpha 99.7793 _cell_angle_beta 107.3854 _cell_angle_gamma 57.3277 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.939625070 0.256841600 0.708319630 C2 C 0.931137120 0.312301610 0.605396390 C3 C 1.039981910 0.285968480 0.566287640 C4 C 1.011025750 0.346317250 0.470773970 C5 C 1.017752850 0.419872820 0.319127770 C6 C 0.868376500 0.362732590 0.785000730 C7 C 0.924442090 0.378825860 0.896948200 C8 C 0.842688200 0.481602600 0.952524010 C9 C 0.751973930 0.633445440 1.079717050 C10 C 0.851679890 0.200929870 0.665941160 C11 C 0.893720320 0.080962880 0.677737190 C12 C 0.797942690 0.047644590 0.633129370 C13 C 0.681348030 -0.051689110 0.575418490 C14 C 0.694425140 0.411046220 0.607983110 C15 C 0.797723500 0.396204400 0.550803300 C16 C 0.768600950 0.456638010 0.455237830 C17 C 0.877301970 0.430415070 0.416053890 C18 C 0.734962070 0.446636070 0.730407350 C19 C 0.653058360 0.549497210 0.785897060 C20 C 0.708964190 0.565700880 0.897804000 C21 C 0.718265350 0.284833270 0.611347590 C22 C 0.622338100 0.251633470 0.566686880 C23 C 0.664219170 0.131742180 0.578409420 H1 H 1.043254740 0.191672130 0.750722520 H2 H 1.143014900 0.221160260 0.608448740 H3 H 1.027478450 0.314022750 0.939107110 H4 H 0.996760650 0.016165910 0.719893960 H5 H 1.194717920 0.290651020 0.427129380 H6 H 0.951392260 0.486170520 1.123453880 H7 H 0.886745350 -0.141066730 0.661747700 H8 H 0.590798630 0.476218600 0.565576350 H9 H 0.665561260 0.521427510 0.413072880 H10 H 0.550021980 0.614291760 0.743730010 H11 H 0.519305310 0.316434440 0.524518140 H12 H 0.806864410 0.534569260 0.268418720 H13 H 0.563537480 0.730088000 0.964744570 H14 H 0.498890780 0.102852310 0.503039090 O1 O 1.058390970 0.437271660 0.250492650 O2 O 0.738793380 0.694065940 1.165072340 O3 O 0.653889570 -0.129769670 0.558640140 N1 N 1.093357500 0.341833960 0.410565380 N2 N 0.865760260 0.524729300 1.061892770 N3 N 0.805280170 -0.061967410 0.630053040 N4 N 0.884470200 0.473201450 0.325088220 N5 N 0.656873140 0.656097330 0.976415470 N6 N 0.596392820 0.069400460 0.544575480 #END data_T2_00727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6313 _cell_length_b 10.293 _cell_length_c 30.804 _cell_angle_alpha 90.0 _cell_angle_beta 150.2433 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340264730 0.256958540 0.076958880 C2 C 0.477758510 0.321735370 0.096831680 C3 C 0.465788240 0.449782980 0.077958330 C4 C 0.605470550 0.490441460 0.101388990 C5 C 0.797037860 0.603634030 0.126146360 C6 C 0.254268520 0.137484240 0.021216230 C7 C 0.054325420 0.110572690 -0.061261950 C8 C 0.006000110 -0.003768500 -0.101442970 C9 C -0.149400330 -0.176633370 -0.194074060 C10 C 0.473292180 0.205306600 0.164319380 C11 C 0.457564320 0.235464860 0.202184840 C12 C 0.593507310 0.178217310 0.282378820 C13 C 0.778198130 0.110729720 0.411912960 C14 C 0.610079480 0.101439640 0.152239270 C15 C 0.624564930 0.237117220 0.137791870 C16 C 0.764412210 0.277658650 0.161276790 C17 C 0.752618380 0.405626670 0.142444450 C18 C 0.401075740 0.052865560 0.062176570 C19 C 0.352952700 -0.061553240 0.022057410 C20 C 0.153147880 -0.088583570 -0.060387660 C21 C 0.620099740 0.120687940 0.205279870 C22 C 0.756189620 0.063339720 0.285503550 C23 C 0.740654830 0.093402650 0.323434240 H1 H 0.226235150 0.322687880 0.045142700 H2 H 0.352415310 0.515132160 0.046331560 H3 H -0.059047940 0.175926560 -0.092891940 H4 H 0.344189840 0.300823920 0.170550800 H5 H 0.556448080 0.690768700 0.065633350 H6 H -0.310018210 -0.023574330 -0.227525100 H7 H 0.539219270 0.239531510 0.327258260 H8 H 0.724111680 0.035715950 0.184054180 H9 H 0.877799670 0.212305920 0.192917960 H10 H 0.466339660 -0.126901430 0.053695390 H11 H 0.869574950 -0.002003940 0.317137300 H12 H 0.983236870 0.444771220 0.184710840 H13 H 0.116769700 -0.269573940 -0.108447220 H14 H 0.966005650 -0.006468370 0.446334920 O1 O 0.862198130 0.689561480 0.128482330 O2 O -0.275847450 -0.248688360 -0.256556980 O3 O 0.839582720 0.096897200 0.472117270 N1 N 0.635881710 0.608904790 0.092430270 N2 N -0.174598390 -0.059272570 -0.181791480 N3 N 0.619722760 0.186799740 0.337128770 N4 N 0.865738440 0.476417220 0.156562250 N5 N 0.055258300 -0.191759870 -0.117659810 N6 N 0.849580020 0.054312410 0.401260750 #END data_T2_00728 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7277 _cell_length_b 21.1636 _cell_length_c 40.9302 _cell_angle_alpha 90.0 _cell_angle_beta 57.077 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.463556100 0.911998100 0.591351590 C2 C 0.368079480 0.877919730 0.589684130 C3 C 0.380567070 0.849368650 0.556978730 C4 C 0.282817030 0.820668770 0.561466330 C5 C 0.150528450 0.767774330 0.553507140 C6 C 0.417956100 0.978656760 0.606295960 C7 C 0.472384850 1.034833440 0.587559320 C8 C 0.416589950 1.090878100 0.606021500 C9 C 0.361740900 1.194377890 0.623854440 C10 C 0.470527230 0.879233680 0.623335510 C11 C 0.569147190 0.851788690 0.618922600 C12 C 0.557551980 0.824187040 0.651710580 C13 C 0.584275160 0.773306830 0.695982550 C14 C 0.267442590 0.911737880 0.657534650 C15 C 0.261374030 0.877778170 0.625694440 C16 C 0.163513830 0.849080620 0.630228450 C17 C 0.175863510 0.820526850 0.597560350 C18 C 0.311249890 0.978515260 0.642306470 C19 C 0.255329230 1.034545330 0.660809760 C20 C 0.309636090 1.090736330 0.642115560 C21 C 0.363820970 0.879092080 0.659346050 C22 C 0.352092780 0.851500730 0.692172630 C23 C 0.450598730 0.824045100 0.687804530 H1 H 0.546436960 0.912107480 0.563380230 H2 H 0.462982100 0.849474800 0.529169470 H3 H 0.554795450 1.034939810 0.559748590 H4 H 0.651552730 0.851895570 0.591110160 H5 H 0.323798600 0.780155030 0.507157720 H6 H 0.517170100 1.170711450 0.571562750 H7 H 0.720888170 0.785211590 0.637592230 H8 H 0.184557990 0.911627340 0.685504780 H9 H 0.081109510 0.848967820 0.658041210 H10 H 0.172920580 1.034432790 0.688621100 H11 H 0.269679010 0.851389010 0.719982350 H12 H 0.013589490 0.779743390 0.611845080 H13 H 0.206962110 1.170300290 0.676250580 H14 H 0.410679440 0.784801170 0.742279870 O1 O 0.107005960 0.738603320 0.539145700 O2 O 0.360993360 1.251573130 0.623739760 O3 O 0.628558860 0.745238570 0.710463350 N1 N 0.264950810 0.788580510 0.535508450 N2 N 0.445819460 1.153901490 0.595749370 N3 N 0.636382060 0.793329940 0.657514860 N4 N 0.097880850 0.788358790 0.591890220 N5 N 0.278749060 1.153679850 0.652131050 N6 N 0.469311620 0.793108130 0.713896610 #END data_T2_00729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3182 _cell_length_b 7.2075 _cell_length_c 38.8143 _cell_angle_alpha 90.0 _cell_angle_beta 43.3165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.995325530 0.904616590 0.632371470 C2 C 0.932110590 0.946023760 0.610848620 C3 C 0.919487850 0.819364580 0.586837580 C4 C 0.858650180 0.884552320 0.569858350 C5 C 0.767446530 0.921110430 0.535440070 C6 C 1.131229670 1.040927520 0.607072420 C7 C 1.286088240 0.994088270 0.579878310 C8 C 1.392759010 1.139115890 0.559721150 C9 C 1.610683030 1.323013600 0.519445240 C10 C 0.863949330 0.960322370 0.687767510 C11 C 0.794023180 0.845686600 0.728425330 C12 C 0.675847230 0.922895270 0.776135870 C13 C 0.478790200 0.981624660 0.861115800 C14 C 0.909533200 1.245963770 0.644899540 C15 C 0.885430890 1.131751150 0.617665240 C16 C 0.824535050 1.197158730 0.600703390 C17 C 0.811861840 1.070711440 0.576690820 C18 C 1.084549860 1.226656140 0.613888990 C19 C 1.191134330 1.371886320 0.593744220 C20 C 1.345971020 1.325275550 0.566553490 C21 C 0.817269240 1.146051040 0.694584140 C22 C 0.699070150 1.223482640 0.742291100 C23 C 0.629058950 1.109053990 0.782968360 H1 H 1.031583630 0.760353400 0.627075550 H2 H 0.955527810 0.675923660 0.581578530 H3 H 1.322131800 0.850646980 0.574615800 H4 H 0.830071510 0.702244940 0.723158730 H5 H 0.850927360 0.664168990 0.534252510 H6 H 1.622907960 1.032112800 0.519613740 H7 H 0.586646560 0.719561890 0.832408050 H8 H 0.873275020 1.390225460 0.650193090 H9 H 0.788472240 1.340595200 0.605973290 H10 H 1.155075120 1.515322460 0.599010720 H11 H 0.663016290 1.366918980 0.747553480 H12 H 0.715222260 1.204106580 0.554069340 H13 H 1.487203010 1.572051220 0.539431330 H14 H 0.450943770 1.259501030 0.852224840 O1 O 0.729999490 0.889897450 0.514546730 O2 O 1.743939590 1.373168240 0.495324960 O3 O 0.382868510 0.962646930 0.906158260 N1 N 0.830549440 0.797858260 0.544934370 N2 N 1.552654890 1.142026900 0.531235280 N3 N 0.583390930 0.849689110 0.823816220 N4 N 0.757462260 1.088653770 0.555607270 N5 N 1.479568110 1.432822560 0.541907870 N6 N 0.510303630 1.140484900 0.834488970 #END data_T2_00730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4158 _cell_length_b 11.4039 _cell_length_c 23.5303 _cell_angle_alpha 90.0 _cell_angle_beta 48.5857 _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 0.367513140 1.019119020 0.211999780 C2 C 0.343065130 1.024566870 0.163943750 C3 C 0.373618210 1.103750520 0.105664190 C4 C 0.343458370 1.094280620 0.068589120 C5 C 0.314288950 1.115527730 -0.009088040 C6 C 0.286441930 1.030433530 0.294486380 C7 C 0.269365440 1.114563440 0.346000000 C8 C 0.191569760 1.110029780 0.418742940 C9 C 0.074496270 1.140376210 0.543735700 C10 C 0.399177070 0.894459150 0.203374060 C11 C 0.476904780 0.864255580 0.178247090 C12 C 0.493938750 0.745362610 0.174324610 C13 C 0.551883230 0.564648570 0.157820310 C14 C 0.259500850 0.861355370 0.249741610 C15 C 0.284295570 0.938727380 0.184479170 C16 C 0.254073090 0.929141680 0.147435860 C17 C 0.284552220 1.008241550 0.089172230 C18 C 0.227671910 0.944593630 0.315021990 C19 C 0.149819060 0.939952850 0.387771980 C20 C 0.132663300 1.023990760 0.439326250 C21 C 0.340407100 0.808619080 0.223909570 C22 C 0.357358960 0.689646100 0.220019010 C23 C 0.435032750 0.659323660 0.194907700 H1 H 0.413161420 1.085796210 0.196047720 H2 H 0.419012170 1.170035860 0.089803010 H3 H 0.314756740 1.180854610 0.330137430 H4 H 0.522292840 0.930553740 0.162383160 H5 H 0.399650060 1.225488390 -0.018662170 H6 H 0.180122760 1.248229640 0.487451280 H7 H 0.617171620 0.721159460 0.134131030 H8 H 0.213851430 0.794682150 0.265691010 H9 H 0.208690660 0.862838060 0.163293620 H10 H 0.104434010 0.873654960 0.403628410 H11 H 0.311970380 0.623355130 0.235874500 H12 H 0.228798030 0.975940110 0.041037260 H13 H 0.009270960 0.998679960 0.547151730 H14 H 0.446318780 0.471611070 0.193832100 O1 O 0.314445710 1.151017590 -0.057667380 O2 O 0.026115070 1.180877680 0.607081510 O3 O 0.600152220 0.488608360 0.143010180 N1 N 0.360191620 1.157535850 0.009304170 N2 N 0.154844210 1.178818070 0.482712590 N3 N 0.563641360 0.685808210 0.152246330 N4 N 0.268175520 1.023135860 0.041456670 N5 N 0.062827790 1.044418540 0.514865040 N6 N 0.471625060 0.551408300 0.184398670 #END data_T2_00731 loop_ _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 29.3987 _cell_length_b 13.4118 _cell_length_c 12.2805 _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 0.643766270 0.931820990 0.163557220 C2 C 0.686369840 0.994294150 0.184967880 C3 C 0.731126390 0.961956120 0.174162020 C4 C 0.765282180 1.030475870 0.197560610 C5 C 0.832951940 1.112897390 0.225834580 C6 C 0.615924910 0.934871810 0.268735440 C7 C 0.601438010 0.852555120 0.328394380 C8 C 0.576333380 0.871087670 0.422264350 C9 C 0.534632920 0.861256100 0.580580730 C10 C 0.616091640 0.989013300 0.078557380 C11 C 0.601761360 0.952234970 -0.021710920 C12 C 0.576817270 1.016318640 -0.087809780 C13 C 0.535415480 1.090558020 -0.224732440 C14 C 0.624886630 1.111266690 0.224394800 C15 C 0.676097320 1.091930710 0.218069590 C16 C 0.710230820 1.160561940 0.241495350 C17 C 0.754985790 1.128339440 0.230739210 C18 C 0.605652340 1.032508970 0.301837530 C19 C 0.580542340 1.051163080 0.395728410 C20 C 0.566036990 0.968951360 0.455443350 C21 C 0.605819100 1.086650590 0.111659320 C22 C 0.580865770 1.150841730 0.045622950 C23 C 0.566520880 1.114182010 -0.054631310 H1 H 0.651746840 0.855982880 0.137846880 H2 H 0.739057330 0.886552110 0.148587200 H3 H 0.609371910 0.777151190 0.302824530 H4 H 0.609698590 0.876830910 -0.047274680 H5 H 0.831099900 0.963256390 0.175024690 H6 H 0.557984140 0.732877930 0.499789170 H7 H 0.558711980 0.942809870 -0.237475120 H8 H 0.616909020 1.187105620 0.250107520 H9 H 0.702294990 1.235969240 0.267049880 H10 H 0.572609350 1.126570420 0.421287870 H11 H 0.572935900 1.226248910 0.071188840 H12 H 0.801236280 1.247100770 0.271256400 H13 H 0.528119490 1.016722130 0.596020240 H14 H 0.528847490 1.226653740 -0.141242320 O1 O 0.873164410 1.131391700 0.232286980 O2 O 0.514440330 0.828804770 0.658836140 O3 O 0.515401880 1.104539860 -0.309514640 N1 N 0.812457970 1.023340940 0.195332010 N2 N 0.556994900 0.807848650 0.499120830 N3 N 0.557663570 1.004204420 -0.190487150 N4 N 0.796374170 1.176211710 0.247159600 N5 N 0.540911330 0.960719460 0.550948940 N6 N 0.541579970 1.157075480 -0.138659340 #END data_T2_00732 loop_ _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 15.9894 _cell_length_b 17.2007 _cell_length_c 17.1358 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632560620 0.756246660 0.530061080 C2 C 0.656153310 0.692587290 0.588378060 C3 C 0.648559510 0.697242060 0.669152890 C4 C 0.673541980 0.632743780 0.712235370 C5 C 0.705444510 0.543900980 0.808211300 C6 C 0.711382540 0.772539890 0.482185630 C7 C 0.750248690 0.844438880 0.473654640 C8 C 0.821694430 0.847198880 0.427404620 C9 C 0.939334900 0.882483870 0.358509460 C10 C 0.569759740 0.719476690 0.473734920 C11 C 0.489532150 0.746739390 0.458122910 C12 C 0.441853500 0.704849120 0.404796340 C13 C 0.339637840 0.657725200 0.322844270 C14 C 0.690504530 0.633216630 0.462967860 C15 C 0.687680580 0.625646560 0.551872420 C16 C 0.712690240 0.561075640 0.594895780 C17 C 0.705142510 0.565647410 0.675644900 C18 C 0.742910140 0.705598760 0.445679820 C19 C 0.814380100 0.708270950 0.399396870 C20 C 0.853295280 0.780102430 0.390814110 C21 C 0.601287250 0.652535450 0.437229090 C22 C 0.553663370 0.610572300 0.383865530 C23 C 0.473453920 0.637752890 0.368205920 H1 H 0.608073050 0.808241560 0.558418920 H2 H 0.624202930 0.748940240 0.697341960 H3 H 0.725896130 0.896136070 0.501848530 H4 H 0.465184460 0.798435660 0.486322320 H5 H 0.655905170 0.653949110 0.834936390 H6 H 0.870027140 0.963924000 0.423226810 H7 H 0.321005600 0.758148070 0.390593090 H8 H 0.714994180 0.581220020 0.434614770 H9 H 0.737031190 0.509375740 0.566698120 H10 H 0.838725020 0.656570130 0.371203920 H11 H 0.578013400 0.558870700 0.355677720 H12 H 0.747559790 0.459342140 0.728809230 H13 H 0.961681190 0.769317590 0.317097960 H14 H 0.412660960 0.563541940 0.284464580 O1 O 0.714336530 0.513365340 0.871315550 O2 O 0.995565550 0.920498380 0.330554670 O3 O 0.274460450 0.650220210 0.287701110 N1 N 0.674445810 0.617971970 0.792008930 N2 N 0.874739560 0.907915980 0.406910650 N3 N 0.361205180 0.715451150 0.376367430 N4 N 0.723808330 0.513162050 0.734851640 N5 N 0.924102490 0.803105960 0.349753710 N6 N 0.410567910 0.610640940 0.319210420 #END data_T2_00733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.6553 _cell_length_b 18.3597 _cell_length_c 12.5484 _cell_angle_alpha 35.8593 _cell_angle_beta 67.5859 _cell_angle_gamma 53.0427 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683212240 0.207400400 0.970037570 C2 C 0.717033330 0.088989650 1.180393850 C3 C 0.769346190 0.079515470 1.266007600 C4 C 0.793274540 -0.037006430 1.460111520 C5 C 0.849855460 -0.205346770 1.770998150 C6 C 0.745847690 0.124864830 0.937812090 C7 C 0.822410750 0.145547630 0.819418260 C8 C 0.870581420 0.059200800 0.809457350 C9 C 0.971886010 -0.053431680 0.743720070 C10 C 0.552179560 0.278143530 0.923855960 C11 C 0.465893320 0.427698990 0.793784740 C12 C 0.351175970 0.470253490 0.772155800 C13 C 0.151855540 0.595517930 0.684892950 C14 C 0.632674340 0.016981050 1.162999820 C15 C 0.689535440 -0.014617530 1.285384500 C16 C 0.713412000 -0.131235540 1.479573000 C17 C 0.765712700 -0.140854450 1.565346320 C18 C 0.718349820 0.021256820 1.042803530 C19 C 0.766476030 -0.065205730 1.032986240 C20 C 0.843019870 -0.044647740 0.914692450 C21 C 0.524681510 0.174535550 1.028847530 C22 C 0.409959130 0.216946700 1.007351370 C23 C 0.323614110 0.366405760 0.877390280 H1 H 0.704573400 0.287873440 0.888492060 H2 H 0.790570650 0.159544170 1.184912440 H3 H 0.843642640 0.225567990 0.738333870 H4 H 0.487134140 0.507709590 0.712712480 H5 H 0.873607040 -0.027912230 1.558857300 H6 H 0.985316550 0.111177520 0.618367150 H7 H 0.234587600 0.705274030 0.564551480 H8 H 0.611317990 -0.063498280 1.244555970 H9 H 0.692162930 -0.211240640 1.560649310 H10 H 0.745234290 -0.145219020 1.114073040 H11 H 0.388726380 0.136923570 1.088449810 H12 H 0.793666700 -0.329114270 1.864081620 H13 H 0.905374650 -0.190022610 0.923587930 H14 H 0.154647560 0.404072190 0.869773090 O1 O 0.888711300 -0.269635570 1.913622980 O2 O 1.035422930 -0.086937670 0.678334700 O3 O 0.049391800 0.693363150 0.607670570 N1 N 0.843799010 -0.078608300 1.587594490 N2 N 0.948303800 0.051478970 0.707893750 N3 N 0.246091820 0.607191380 0.657513640 N4 N 0.800745130 -0.240827200 1.751979630 N5 N 0.905250580 -0.110740720 0.872279800 N6 N 0.203038220 0.444971840 0.821899780 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0425 _cell_length_b 16.5014 _cell_length_c 24.7644 _cell_angle_alpha 90.0 _cell_angle_beta 132.5303 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322191330 0.436028350 0.515343450 C2 C 0.387828320 0.510039520 0.549494270 C3 C 0.486893700 0.508517910 0.598487240 C4 C 0.533851090 0.582764000 0.623383560 C5 C 0.643273230 0.686715660 0.679868100 C6 C 0.261444530 0.442620450 0.534869020 C7 C 0.254223290 0.384399550 0.571571660 C8 C 0.194862430 0.401931800 0.584166200 C9 C 0.108065130 0.401211740 0.617937500 C10 C 0.253872820 0.447600470 0.432320900 C11 C 0.240314330 0.393583090 0.382801070 C12 C 0.174622020 0.415322820 0.309154330 C13 C 0.076143660 0.422370570 0.183760300 C14 C 0.229444260 0.570819980 0.472443440 C15 C 0.337364380 0.583379710 0.526152210 C16 C 0.384243570 0.657701730 0.551006500 C17 C 0.483269870 0.656274690 0.599987220 C18 C 0.210980330 0.515961140 0.511526930 C19 C 0.151572260 0.533585010 0.524090520 C20 C 0.144281150 0.475442680 0.560770000 C21 C 0.203408620 0.520941220 0.408978720 C22 C 0.137663810 0.542767680 0.335320270 C23 C 0.124040870 0.488833350 0.285757990 H1 H 0.361391580 0.379063190 0.533476120 H2 H 0.525862210 0.451874490 0.616506840 H3 H 0.293197420 0.327758720 0.589596450 H4 H 0.279294880 0.336945150 0.400832000 H5 H 0.685576160 0.564621970 0.698081550 H6 H 0.195584320 0.303238880 0.641377090 H7 H 0.166381150 0.322620520 0.243897420 H8 H 0.190249570 0.627787820 0.454314600 H9 H 0.345265200 0.714341120 0.532971790 H10 H 0.112599370 0.590226940 0.506060880 H11 H 0.098696920 0.599412390 0.317296740 H12 H 0.538870140 0.777833180 0.630222800 H13 H 0.048876290 0.516449250 0.573517070 H14 H 0.019673480 0.535831060 0.176038450 O1 O 0.717666010 0.723823750 0.717520680 O2 O 0.074085240 0.380510370 0.643035110 O3 O 0.035739110 0.405971910 0.120975130 N1 N 0.629987600 0.602968300 0.671416890 N2 N 0.171666690 0.358479270 0.618385720 N3 N 0.144328900 0.376596750 0.246588610 N4 N 0.550975630 0.717797900 0.634869880 N5 N 0.092655130 0.473309140 0.581839160 N6 N 0.065317230 0.491426710 0.210041840 #END data_T2_00735 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 26.7121 _cell_length_b 26.7121 _cell_length_c 13.1651 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464025340 0.034956590 0.295900080 C2 C 0.479335110 0.062487940 0.198869140 C3 C 0.520592650 0.051372590 0.138374770 C4 C 0.528123990 0.080966280 0.052774340 C5 C 0.556756720 0.117818700 -0.094243560 C6 C 0.461459580 0.074703090 0.379386000 C7 C 0.487688690 0.073865690 0.470713520 C8 C 0.480183010 0.113736680 0.536970320 C9 C 0.481059470 0.169550380 0.670209680 C10 C 0.410230240 0.017198990 0.278911040 C11 C 0.393388080 -0.031992330 0.285713620 C12 C 0.342802480 -0.040487420 0.267416560 C13 C 0.264171710 -0.073937730 0.244598160 C14 C 0.404002600 0.107377860 0.251255830 C15 C 0.446676600 0.101892390 0.174578280 C16 C 0.454160980 0.131526520 0.088963710 C17 C 0.495389560 0.120462320 0.028426940 C18 C 0.428800920 0.114107840 0.355095010 C19 C 0.421256380 0.154020490 0.421301750 C20 C 0.447448600 0.153232900 0.512623010 C21 C 0.377571530 0.056603730 0.254619910 C22 C 0.326956180 0.048162070 0.236302320 C23 C 0.310068080 -0.000991480 0.243069230 H1 H 0.489393770 0.004350090 0.314765650 H2 H 0.545810870 0.020936660 0.157134530 H3 H 0.512909950 0.043431820 0.489470210 H4 H 0.418612930 -0.062423770 0.304467120 H5 H 0.593856000 0.056598690 -0.027854910 H6 H 0.524550970 0.103956430 0.672008160 H7 H 0.325996690 -0.118954780 0.282338590 H8 H 0.378636530 0.137985640 0.232385790 H9 H 0.428934470 0.161955410 0.070202730 H10 H 0.396032840 0.184451380 0.402537810 H11 H 0.301736130 0.078595510 0.217535690 H12 H 0.498912850 0.171153430 -0.098472420 H13 H 0.429607020 0.218510830 0.601392250 H14 H 0.231053270 -0.004399790 0.211723200 O1 O 0.581607080 0.127264280 -0.168709130 O2 O 0.490574800 0.189462460 0.750519630 O3 O 0.229789410 -0.103316580 0.238702200 N1 N 0.564686410 0.080264910 -0.022389760 N2 N 0.499864970 0.124566400 0.632246030 N3 N 0.314138190 -0.083938270 0.267788000 N4 N 0.513552570 0.141960880 -0.060422360 N5 N 0.448731380 0.186262590 0.594213250 N6 N 0.263004450 -0.022242140 0.229755030 #END data_T2_00736 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 12.2291 _cell_length_b 11.7979 _cell_length_c 24.3859 _cell_angle_alpha 90.0 _cell_angle_beta 76.4791 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387574400 0.787929220 0.415801660 C2 C 0.366960490 0.723718500 0.471779220 C3 C 0.448188800 0.668128650 0.493325420 C4 C 0.412317130 0.614445330 0.545218610 C5 C 0.397235540 0.514509530 0.627741120 C6 C 0.309734270 0.734199970 0.382281910 C7 C 0.342833110 0.687409150 0.328557450 C8 C 0.258818860 0.642540230 0.305162590 C9 C 0.154891680 0.558888680 0.248738100 C10 C 0.343547120 0.908232430 0.430260730 C11 C 0.405089640 1.007771250 0.416899500 C12 C 0.349529720 1.109265030 0.433881710 C13 C 0.298119040 1.295738130 0.451979750 C14 C 0.179218890 0.791362640 0.469783040 C15 C 0.253594000 0.725586800 0.501150480 C16 C 0.217586350 0.671928820 0.553070590 C17 C 0.298687130 0.616318000 0.574658190 C18 C 0.196367050 0.736068110 0.411653350 C19 C 0.112228300 0.691209260 0.388303330 C20 C 0.145188550 0.644412590 0.334602160 C21 C 0.230179850 0.910100690 0.459632250 C22 C 0.174486040 1.011571180 0.476644960 C23 C 0.235899940 1.111137780 0.463321210 H1 H 0.475631700 0.786475140 0.392988850 H2 H 0.535742920 0.666698220 0.470641760 H3 H 0.430388120 0.685970530 0.305875370 H4 H 0.492645650 1.006322890 0.394219110 H5 H 0.552403240 0.535044770 0.569420010 H6 H 0.330535710 0.575684830 0.222439560 H7 H 0.461667010 1.250256510 0.408518500 H8 H 0.091162960 0.792810860 0.492598120 H9 H 0.130032870 0.673383910 0.575754610 H10 H 0.024675680 0.692656290 0.410988890 H11 H 0.086934080 1.013008480 0.499331970 H12 H 0.222829760 0.540475970 0.654806880 H13 H 0.000961560 0.581117940 0.307825650 H14 H 0.132092590 1.255687850 0.493904330 O1 O 0.420282060 0.458804860 0.665184110 O2 O 0.128872150 0.512195500 0.209445720 O3 O 0.301108590 1.398196460 0.453854130 N1 N 0.469632330 0.552585570 0.578179620 N2 N 0.262102240 0.590584870 0.253622280 N3 N 0.384750140 1.221567660 0.427661340 N4 N 0.292133120 0.555510910 0.624166610 N5 N 0.084603000 0.593509480 0.299609380 N6 N 0.207250790 1.224492590 0.473648550 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3011 _cell_length_b 12.6422 _cell_length_c 37.671 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047494760 0.030250310 0.628691960 C2 C 0.016652170 0.138510490 0.613094200 C3 C -0.074561290 0.204401400 0.624373190 C4 C -0.088205930 0.300205730 0.606671560 C5 C -0.147275130 0.463959670 0.586648910 C6 C 0.042923600 -0.048010520 0.597752750 C7 C -0.026208220 -0.138989490 0.596125990 C8 C -0.017753750 -0.200092930 0.565517570 C9 C -0.036026040 -0.325919070 0.521678930 C10 C 0.177325200 0.036629280 0.639974570 C11 C 0.221196860 0.016861950 0.673852700 C12 C 0.342678690 0.026996330 0.678758420 C13 C 0.533007490 0.032652230 0.700464640 C14 C 0.185544260 0.083442890 0.577134010 C15 C 0.091765210 0.167452480 0.585041480 C16 C 0.078228440 0.263273500 0.567310230 C17 C -0.012918250 0.329215070 0.578553640 C18 C 0.118036970 -0.019068360 0.569699820 C19 C 0.126583010 -0.080116580 0.539062430 C20 C 0.057533850 -0.171083640 0.537399520 C21 C 0.252438730 0.065571580 0.611921660 C22 C 0.373987120 0.075734370 0.616789410 C23 C 0.417966260 0.056005570 0.650640570 H1 H -0.010851390 0.007772400 0.650481380 H2 H -0.132561410 0.182048200 0.646040910 H3 H -0.084215430 -0.161338660 0.617792460 H4 H 0.163181220 -0.005482880 0.695517690 H5 H -0.234165460 0.387489940 0.628800420 H6 H -0.132307330 -0.335651520 0.569321890 H7 H 0.388629270 -0.007355150 0.732999630 H8 H 0.243885100 0.105926040 0.555343930 H9 H 0.136248890 0.285625310 0.545647250 H10 H 0.184596490 -0.057760870 0.517398210 H11 H 0.431992330 0.098093880 0.595123620 H12 H -0.015800680 0.471629010 0.547246910 H13 H 0.086059290 -0.251514290 0.487768540 H14 H 0.606994520 0.076781720 0.651445890 O1 O -0.200682980 0.546380170 0.583355600 O2 O -0.066888040 -0.403424680 0.505236340 O3 O 0.617322740 0.027783870 0.720216680 N1 N -0.168170990 0.382818860 0.610949330 N2 N -0.072907150 -0.293589460 0.555311740 N3 N 0.414371060 0.013460230 0.708410060 N4 N -0.050565530 0.428133760 0.567026900 N5 N 0.044697750 -0.248274270 0.511389170 N6 N 0.531976300 0.058775570 0.664487520 #END data_T2_00738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.205 _cell_length_b 9.8205 _cell_length_c 13.8447 _cell_angle_alpha 62.449 _cell_angle_beta 68.3402 _cell_angle_gamma 84.6126 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321298170 0.755803430 0.124176760 C2 C 0.311553860 0.730974840 0.026299060 C3 C 0.401731610 0.764639820 -0.081097910 C4 C 0.375042970 0.733456770 -0.158694440 C5 C 0.376805140 0.704248270 -0.314935720 C6 C 0.224249550 0.858774370 0.149021130 C7 C 0.240999980 0.999941070 0.144824390 C8 C 0.140865750 1.076270080 0.170464150 C9 C 0.007086010 1.245461560 0.204762110 C10 C 0.285894490 0.598723540 0.233513930 C11 C 0.354497740 0.521200880 0.300332900 C12 C 0.306233990 0.378783970 0.396997820 C13 C 0.268188320 0.144256310 0.562374750 C14 C 0.113356500 0.640399910 0.177249570 C15 C 0.198412530 0.668183570 0.055176260 C16 C 0.171587160 0.636914050 -0.022358140 C17 C 0.261638650 0.670519440 -0.129750130 C18 C 0.111107470 0.795982910 0.177898380 C19 C 0.010853210 0.872213940 0.203564570 C20 C 0.027461080 1.013333070 0.199408340 C21 C 0.172752390 0.535931810 0.262391230 C22 C 0.124352150 0.393474780 0.359072740 C23 C 0.192829920 0.315846710 0.425942150 H1 H 0.409180770 0.804577450 0.101742740 H2 H 0.489112670 0.813120730 -0.103389590 H3 H 0.328381940 1.048428230 0.122523810 H4 H 0.441880640 0.569695840 0.278022000 H5 H 0.527789340 0.794998050 -0.317562490 H6 H 0.189309380 1.290472070 0.158233980 H7 H 0.428358110 0.282316190 0.485602530 H8 H 0.025475650 0.591628590 0.199675780 H9 H 0.084208500 0.588406300 -0.000046280 H10 H -0.076524600 0.823712380 0.225867720 H11 H 0.036974860 0.344981360 0.381365940 H12 H 0.198870460 0.612454310 -0.233612470 H13 H -0.139610330 1.107927510 0.242186700 H14 H 0.099437930 0.099773880 0.569554100 O1 O 0.409091070 0.705495970 -0.409209140 O2 O -0.035481620 1.356258810 0.215731930 O3 O 0.278499040 0.032108000 0.645697390 N1 N 0.442470590 0.752505700 -0.270638920 N2 N 0.125863010 1.215975860 0.174397900 N3 N 0.349449540 0.272988950 0.480633100 N4 N 0.265323930 0.654192470 -0.225425510 N5 N -0.051283700 1.117663210 0.219610590 N6 N 0.172302770 0.174675770 0.525846000 #END data_T2_00739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.7585 _cell_length_b 12.5485 _cell_length_c 24.6511 _cell_angle_alpha 62.8616 _cell_angle_beta 69.5999 _cell_angle_gamma 124.979 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300045510 0.976106090 0.932494790 C2 C 0.442582640 1.079392850 0.845170380 C3 C 0.461985010 0.979463920 0.865464600 C4 C 0.600742330 1.101432270 0.774389100 C5 C 0.804753680 1.229690070 0.654916780 C6 C 0.399685630 1.190497630 0.893949330 C7 C 0.383029690 1.184029940 0.955263700 C8 C 0.485705890 1.399470430 0.905220330 C9 C 0.623104840 1.700209500 0.861481810 C10 C 0.203034090 0.928374590 0.922875940 C11 C 0.021037890 0.701480630 1.008500720 C12 C -0.041662930 0.696436240 0.982771710 C13 C -0.209479630 0.590248340 0.983905370 C14 C 0.512350780 1.370883910 0.734361560 C15 C 0.558097900 1.294191750 0.737365980 C16 C 0.696958740 1.416393570 0.646175970 C17 C 0.716526130 1.316730450 0.666334070 C18 C 0.515201870 1.405298140 0.786144170 C19 C 0.618006030 1.620964170 0.735972690 C20 C 0.601490290 1.614769540 0.797165010 C21 C 0.318550260 1.143175000 0.815070730 C22 C 0.256013100 1.138412720 0.789210920 C23 C 0.074120530 0.911733900 0.874716930 H1 H 0.210323730 0.809264240 1.016229670 H2 H 0.372756330 0.813558800 0.948726690 H3 H 0.293811550 1.018131840 1.038522460 H4 H -0.068167860 0.535591040 1.091755720 H5 H 0.603163310 0.912712320 0.826703260 H6 H 0.436849260 1.343464660 1.015818590 H7 H -0.325360720 0.327296180 1.127887170 H8 H 0.602080460 1.537729200 0.650623730 H9 H 0.786157400 1.582270400 0.562921240 H10 H 0.707215060 1.786847970 0.652714720 H11 H 0.345234600 1.304305710 0.705949170 H12 H 0.938984060 1.537165400 0.513299340 H13 H 0.772667580 1.967917030 0.702415510 H14 H 0.010459770 0.951751070 0.814483610 O1 O 0.885445470 1.241070680 0.618775940 O2 O 0.666986860 1.806825000 0.867171450 O3 O -0.334118500 0.472150830 1.014361960 N1 N 0.657050630 1.053444080 0.764959980 N2 N 0.501502210 1.456376310 0.941849470 N3 N -0.211461470 0.505891330 1.046684760 N4 N 0.837914130 1.389757060 0.596169360 N5 N 0.682366730 1.792690160 0.773058480 N6 N -0.030597150 0.842205030 0.877893690 #END data_T2_00740 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 22.1684 _cell_length_b 22.1684 _cell_length_c 22.1684 _cell_angle_alpha 117.9684 _cell_angle_beta 117.9684 _cell_angle_gamma 117.9684 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771174400 0.544698030 0.378594560 C2 C 0.840846590 0.648445570 0.510306510 C3 C 0.988681410 0.792953270 0.653689010 C4 C 1.030495240 0.869460750 0.758335000 C5 C 1.153967030 1.040352410 0.968397610 C6 C 0.686429750 0.412624060 0.308122740 C7 C 0.704404540 0.358801510 0.281474380 C8 C 0.616317510 0.236926950 0.216037750 C9 C 0.500045200 0.041695590 0.112194770 C10 C 0.657210710 0.490257720 0.270172800 C11 C 0.650652730 0.501766870 0.211662000 C12 C 0.538036560 0.445252310 0.114366820 C13 C 0.376498510 0.370656350 -0.048267020 C14 C 0.582491480 0.423665090 0.309611850 C15 C 0.738183810 0.582591220 0.472772660 C16 C 0.779851940 0.658997080 0.577340540 C17 C 0.927593840 0.803453390 0.720713940 C18 C 0.583766400 0.346769300 0.270588770 C19 C 0.495573100 0.224844180 0.205125420 C20 C 0.513415950 0.170919340 0.178416730 C21 C 0.554547310 0.424403050 0.232638840 C22 C 0.441822410 0.367810080 0.135313390 C23 C 0.435135290 0.379245030 0.076745760 H1 H 0.850920650 0.595853640 0.407753500 H2 H 1.067961000 0.843809790 0.682666570 H3 H 0.783691870 0.409664420 0.310462090 H4 H 0.729949010 0.552636870 0.240661320 H5 H 1.262876820 1.089080830 0.970202340 H6 H 0.664199450 0.174799420 0.186332990 H7 H 0.551119390 0.475995640 0.039465610 H8 H 0.502752640 0.372517000 0.280462620 H9 H 0.700557570 0.608134770 0.548343660 H10 H 0.416286300 0.173988090 0.176138440 H11 H 0.362543970 0.316960310 0.106337400 H12 H 0.964420930 0.897632680 0.861086260 H13 H 0.365740850 -0.016651510 0.077213500 H14 H 0.252661380 0.284544480 -0.069652990 O1 O 1.250564870 1.152950190 1.094788800 O2 O 0.464229480 -0.047908190 0.065212340 O3 O 0.315719360 0.347710400 -0.127671360 N1 N 1.165787040 1.012008360 0.908088490 N2 N 0.605807140 0.156814760 0.174887170 N3 N 0.500007770 0.438507150 0.037475510 N4 N 1.005046710 0.908899510 0.849321310 N5 N 0.445067350 0.053706320 0.116120770 N6 N 0.339267760 0.335398710 -0.021291040 #END data_T2_00741 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 20.185 _cell_length_b 20.185 _cell_length_c 20.185 _cell_angle_alpha 115.834 _cell_angle_beta 115.834 _cell_angle_gamma 115.834 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578717710 0.033101150 0.796498920 C2 C 0.695533090 0.112456920 0.916431200 C3 C 0.796582320 0.164650730 0.953629310 C4 C 0.894318610 0.234160060 1.066491630 C5 C 1.076149810 0.354872430 1.241754680 C6 C 0.490932790 -0.080256200 0.748122760 C7 C 0.419910420 -0.190147360 0.643768900 C8 C 0.345530180 -0.282756370 0.615045330 C9 C 0.209710030 -0.461232430 0.529003620 C10 C 0.545627640 0.088171640 0.816986960 C11 C 0.520642280 0.119945220 0.770576100 C12 C 0.492320680 0.169043730 0.799817260 C13 C 0.441512790 0.252107820 0.820760510 C14 C 0.572781570 0.063896080 0.931094120 C15 C 0.692303040 0.129212390 0.989664440 C16 C 0.790012250 0.198733760 1.102595680 C17 C 0.891081120 0.250954580 1.139895200 C18 C 0.487702750 -0.063500720 0.821356470 C19 C 0.413340530 -0.156063810 0.792737020 C20 C 0.342292620 -0.265962080 0.688448950 C21 C 0.542397680 0.104927320 0.890220810 C22 C 0.514072270 0.154028310 0.919543240 C23 C 0.489083150 0.185838210 0.873220630 H1 H 0.581230040 0.020087880 0.739617960 H2 H 0.799073110 0.151714870 0.897069170 H3 H 0.422407340 -0.203082660 0.587212730 H4 H 0.523145990 0.107010100 0.714024200 H5 H 1.038561470 0.304630110 1.103367700 H6 H 0.245325450 -0.442516840 0.450836880 H7 H 0.457570190 0.210565570 0.717962900 H8 H 0.570276160 0.076912240 0.987980040 H9 H 0.787514690 0.211679320 1.159153520 H10 H 0.410848920 -0.143117780 0.849298710 H11 H 0.511586830 0.166973960 0.976108800 H12 H 1.029171610 0.353341060 1.316268140 H13 H 0.235933130 -0.393807000 0.663735650 H14 H 0.448177840 0.259274200 0.930861460 O1 O 1.177456980 0.416896790 1.318272930 O2 O 0.135584290 -0.564432360 0.461210670 O3 O 0.414368810 0.293359990 0.812074770 N1 N 1.006790960 0.297749940 1.130127850 N2 N 0.264820970 -0.401119060 0.519767600 N3 N 0.463315200 0.209728020 0.769602840 N4 N 1.001733690 0.323984320 1.244790070 N5 N 0.259764160 -0.374884710 0.634430150 N6 N 0.458258440 0.235962660 0.884265590 #END data_T2_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 25.3286 _cell_length_b 12.7815 _cell_length_c 19.2876 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.643695390 0.193767880 0.394875240 C2 C 0.699631570 0.165068830 0.417949940 C3 C 0.746236580 0.196725320 0.385995780 C4 C 0.793368320 0.162116470 0.415075640 C5 C 0.880128710 0.127154940 0.442089570 C6 C 0.614737360 0.090160850 0.383475740 C7 C 0.589947020 0.058806610 0.322522310 C8 C 0.565663310 -0.038820550 0.322601130 C9 C 0.520620270 -0.190071750 0.296096630 C10 C 0.617341450 0.245469370 0.457471840 C11 C 0.594760580 0.344720660 0.458745120 C12 C 0.572691410 0.377733700 0.521066260 C13 C 0.531738430 0.467592620 0.609436730 C14 C 0.644610840 0.075881180 0.503476200 C15 C 0.700129570 0.100926610 0.477039870 C16 C 0.747249710 0.066251470 0.506192530 C17 C 0.793867500 0.097825180 0.474302960 C18 C 0.615235380 0.026018100 0.442565970 C19 C 0.590960270 -0.071668600 0.442720330 C20 C 0.566162500 -0.103112250 0.381828440 C21 C 0.617839520 0.181326710 0.516562190 C22 C 0.595773780 0.214245990 0.578942370 C23 C 0.573190560 0.313442590 0.580293470 H1 H 0.643310300 0.243589080 0.348977150 H2 H 0.745848990 0.246270920 0.340363990 H3 H 0.589562860 0.108348420 0.276888660 H4 H 0.594380310 0.394257820 0.413109130 H5 H 0.859464820 0.221040230 0.356797440 H6 H 0.530329330 -0.069376590 0.223142910 H7 H 0.540521600 0.532716170 0.510006260 H8 H 0.644999440 0.026058310 0.549373460 H9 H 0.747631730 0.016721990 0.551832090 H10 H 0.591345630 -0.121201830 0.488358050 H11 H 0.596162790 0.164707780 0.624577730 H12 H 0.860912760 0.034569040 0.528580800 H13 H 0.531776050 -0.255847430 0.394926590 H14 H 0.541968520 0.346243930 0.681789340 O1 O 0.927902820 0.125600090 0.440654070 O2 O 0.495599750 -0.255837560 0.265110560 O3 O 0.508993280 0.534974450 0.641887710 N1 N 0.845837160 0.178480460 0.396853300 N2 N 0.537974980 -0.093178020 0.271831580 N3 N 0.547493980 0.469994800 0.540151860 N4 N 0.846616890 0.078052330 0.489371140 N5 N 0.538754990 -0.193606560 0.364349280 N6 N 0.548273970 0.369566420 0.632669770 #END data_T2_00743 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 11.7824 _cell_length_b 13.2029 _cell_length_c 37.1108 _cell_angle_alpha 90.0 _cell_angle_beta 39.2702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011068390 0.267970510 0.056979450 C2 C 0.008396040 0.227753780 0.096288850 C3 C -0.143845470 0.202043230 0.153374120 C4 C -0.117879340 0.166663640 0.181915010 C5 C -0.147768490 0.105606120 0.247059510 C6 C 0.111443770 0.368939000 0.033650760 C7 C 0.045862220 0.461979440 0.038060630 C8 C 0.158517260 0.545371660 0.013908650 C9 C 0.288618020 0.703501960 -0.018198270 C10 C 0.130219320 0.195441740 0.006248970 C11 C 0.080401740 0.142567050 -0.012366970 C12 C 0.208817240 0.080003060 -0.059546440 C13 C 0.368002350 -0.031246320 -0.134150490 C14 C 0.328172250 0.250765780 0.006169870 C15 C 0.180932730 0.218392680 0.068643200 C16 C 0.207116920 0.183001430 0.097139320 C17 C 0.055058420 0.157280700 0.154205090 C18 C 0.283981490 0.359577950 0.006004990 C19 C 0.396828140 0.442937360 -0.018174660 C20 C 0.331455340 0.535988990 -0.013801270 C21 C 0.302757160 0.186080540 -0.021396820 C22 C 0.431365730 0.123525310 -0.068601950 C23 C 0.381754680 0.070620120 -0.087256320 H1 H -0.122950710 0.275241400 0.078454740 H2 H -0.277091890 0.209266080 0.174720860 H3 H -0.087389360 0.469204120 0.059411220 H4 H -0.052855840 0.149794250 0.008988050 H5 H -0.371743960 0.132204340 0.269035710 H6 H 0.027775740 0.679577190 0.026186450 H7 H 0.100434400 0.006904470 -0.079955770 H8 H 0.462186410 0.243494320 -0.015301940 H9 H 0.340373120 0.175764590 0.075784430 H10 H 0.530079320 0.435702350 -0.039525780 H11 H 0.564611450 0.116293260 -0.089948840 H12 H 0.129846100 0.104990080 0.188665780 H13 H 0.529367740 0.652363250 -0.054184710 H14 H 0.602026080 -0.020308080 -0.160326510 O1 O -0.212025060 0.074478650 0.290685540 O2 O 0.312725890 0.793414050 -0.028286900 O3 O 0.408149270 -0.090104740 -0.167692110 N1 N -0.237240400 0.135014320 0.237742360 N2 N 0.136455220 0.647021950 0.010591730 N3 N 0.204436260 0.017841600 -0.088702370 N4 N 0.032902310 0.120357390 0.194457230 N5 N 0.406597660 0.632365250 -0.032693110 N6 N 0.474578980 0.003184600 -0.131987310 #END data_T2_00744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9529 _cell_length_b 16.5589 _cell_length_c 22.6993 _cell_angle_alpha 90.0 _cell_angle_beta 37.2269 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354485490 0.786622850 0.026633220 C2 C 0.399161240 0.765462150 0.071935680 C3 C 0.287810770 0.781616980 0.167224890 C4 C 0.353374440 0.757412540 0.194581430 C5 C 0.397155090 0.730376430 0.274729160 C6 C 0.515907680 0.838051330 -0.063172640 C7 C 0.502753140 0.915264800 -0.081512630 C8 C 0.666532370 0.952126060 -0.167814900 C9 C 0.891560110 1.037780700 -0.297428300 C10 C 0.363629860 0.707232900 -0.011533590 C11 C 0.222408920 0.674432850 0.013577430 C12 C 0.258084420 0.601251740 -0.029255970 C13 C 0.246682290 0.483811050 -0.078639390 C14 C 0.669253690 0.714804540 -0.094258790 C15 C 0.570426940 0.726385700 0.006158120 C16 C 0.636187960 0.702130270 0.033424730 C17 C 0.525038240 0.718245200 0.128650990 C18 C 0.687174580 0.798974730 -0.128950640 C19 C 0.851133920 0.835777230 -0.215314050 C20 C 0.838196780 0.912958860 -0.233745560 C21 C 0.534896750 0.668156160 -0.077311550 C22 C 0.570787950 0.594945900 -0.120223360 C23 C 0.429747810 0.562084460 -0.095186290 H1 H 0.221455970 0.816975710 0.077727500 H2 H 0.155534560 0.811789660 0.218024050 H3 H 0.370478830 0.945440270 -0.030710130 H4 H 0.090137040 0.704611860 0.064383640 H5 H 0.157899230 0.788894160 0.344270470 H6 H 0.610525720 1.070319960 -0.179545610 H7 H 0.020132260 0.563158120 0.020773780 H8 H 0.802283040 0.684452690 -0.145348990 H9 H 0.768451380 0.671944660 -0.017376760 H10 H 0.983399250 0.805594410 -0.266112300 H11 H 0.703056320 0.564766770 -0.171018390 H12 H 0.655794530 0.675292970 0.153045320 H13 H 1.108421430 0.956718460 -0.370772320 H14 H 0.518029340 0.449557730 -0.170453150 O1 O 0.373932930 0.726260710 0.337193890 O2 O 0.968425290 1.095890630 -0.350809270 O3 O 0.192975900 0.429764080 -0.087693190 N1 N 0.279550090 0.763881380 0.281899460 N2 N 0.702933750 1.027127840 -0.208064250 N3 N 0.150711320 0.552751290 -0.020712700 N4 N 0.547702690 0.702698820 0.178910780 N5 N 0.971086700 0.965945530 -0.311052740 N6 N 0.418864260 0.491568700 -0.123701200 #END data_T2_00745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6891 _cell_length_b 11.3878 _cell_length_c 17.8753 _cell_angle_alpha 94.5983 _cell_angle_beta 55.479 _cell_angle_gamma 66.2298 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292922590 0.391572270 0.628927320 C2 C 0.287052470 0.357634220 0.711675020 C3 C 0.418997090 0.300195010 0.709945840 C4 C 0.388303080 0.277120560 0.792972230 C5 C 0.402674770 0.219499390 0.909196890 C6 C 0.235040520 0.311245940 0.601426470 C7 C 0.323250880 0.214773180 0.506972420 C8 C 0.248801880 0.152672070 0.497254550 C9 C 0.182416280 0.023045390 0.442316500 C10 C 0.158760650 0.547695650 0.676799600 C11 C 0.182843710 0.650048460 0.645747970 C12 C 0.044256940 0.786820810 0.699452270 C13 C -0.140499290 1.024234020 0.761569430 C14 C 0.003520350 0.452755190 0.779714790 C15 C 0.129588290 0.390924070 0.793718570 C16 C 0.098694120 0.367910860 0.876833470 C17 C 0.230472820 0.310487860 0.875206550 C18 C 0.077575430 0.344535770 0.683470510 C19 C 0.002944660 0.282489670 0.673861910 C20 C 0.090971430 0.186039020 0.579488940 C21 C 0.001295400 0.580985700 0.758843800 C22 C -0.137460660 0.717764320 0.812636390 C23 C -0.113573040 0.820188140 0.781686430 H1 H 0.415234060 0.365711940 0.565201700 H2 H 0.540600800 0.274499690 0.646584040 H3 H 0.444860160 0.189069250 0.443611870 H4 H 0.304459630 0.624334160 0.582388590 H5 H 0.610058700 0.188237750 0.772629050 H6 H 0.408404230 0.008394910 0.345197080 H7 H 0.112788530 0.924973970 0.637485860 H8 H -0.118786540 0.478610120 0.843442720 H9 H -0.022923710 0.393635470 0.940197930 H10 H -0.118667700 0.308205800 0.737227570 H11 H -0.259066760 0.743469940 0.876003000 H12 H 0.152286620 0.285016240 1.011142270 H13 H -0.049369620 0.105175140 0.583709560 H14 H -0.344984520 1.021751960 0.875997920 O1 O 0.454190570 0.178466200 0.950673900 O2 O 0.189321920 -0.057732280 0.389268350 O3 O -0.198943700 1.146132540 0.773177320 N1 N 0.489385300 0.222568920 0.815539420 N2 N 0.300770610 0.054331140 0.415728360 N3 N 0.024248790 0.911672980 0.689110360 N4 N 0.242841710 0.274691410 0.943996060 N5 N 0.054227390 0.106452860 0.544185120 N6 N -0.222294810 0.963795150 0.817567340 #END data_T2_00746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9773 _cell_length_b 14.0884 _cell_length_c 11.9326 _cell_angle_alpha 90.0 _cell_angle_beta 130.0713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295889690 0.574283850 0.975055240 C2 C 0.234133820 0.577424460 1.015613730 C3 C 0.204765340 0.658991540 1.040791360 C4 C 0.148555490 0.646789740 1.076545780 C5 C 0.056545450 0.665211390 1.137949750 C6 C 0.378545850 0.512450840 1.091062560 C7 C 0.470638740 0.539375410 1.179715350 C8 C 0.535914300 0.472514500 1.278944020 C9 C 0.668104240 0.390060580 1.457470500 C10 C 0.242328050 0.518874230 0.831312030 C11 C 0.219850700 0.551214470 0.701540640 C12 C 0.170522170 0.489774810 0.582290750 C13 C 0.091195260 0.417328190 0.357593620 C14 C 0.248140520 0.407431710 0.993836180 C15 C 0.208153490 0.486639970 1.025832300 C16 C 0.151917780 0.474323890 1.061577430 C17 C 0.122514700 0.555794220 1.086788030 C18 C 0.352565440 0.421665790 1.101281430 C19 C 0.417790510 0.354705900 1.200501700 C20 C 0.509873670 0.381518770 1.289186770 C21 C 0.216347480 0.428089130 0.841530690 C22 C 0.167002970 0.366545960 0.722327150 C23 C 0.144481410 0.398779460 0.592532910 H1 H 0.316068820 0.644801330 0.967120450 H2 H 0.224826070 0.729103210 1.032884220 H3 H 0.490699510 0.609489510 1.171816630 H4 H 0.239911880 0.621331370 0.693652130 H5 H 0.112515690 0.782440650 1.110122410 H6 H 0.672399390 0.530536210 1.402633400 H7 H 0.144225360 0.555509600 0.395702230 H8 H 0.227959530 0.336916770 1.001775870 H9 H 0.131848390 0.404208560 1.069454120 H10 H 0.397721210 0.284592940 1.208386710 H11 H 0.146934490 0.296435480 0.730222640 H12 H 0.036986760 0.518516490 1.139829490 H13 H 0.596871170 0.266611030 1.432339000 H14 H 0.068698130 0.291584450 0.425410280 O1 O 0.012924540 0.700509730 1.169030610 O2 O 0.748294840 0.369645970 1.553211610 O3 O 0.054564550 0.402452120 0.230673360 N1 N 0.107831740 0.711234110 1.107880670 N2 N 0.631538560 0.475610770 1.381506280 N3 N 0.137519990 0.498959290 0.439655840 N4 N 0.067153920 0.569091760 1.123879830 N5 N 0.590860780 0.333468530 1.397506240 N6 N 0.096841960 0.356816930 0.455655360 #END data_T2_00747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7054 _cell_length_b 10.0861 _cell_length_c 15.1701 _cell_angle_alpha 90.0 _cell_angle_beta 84.9414 _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 0.237759830 0.597633030 0.815818830 C2 C 0.215177350 0.551453730 0.910532210 C3 C 0.238786160 0.434995890 0.948948650 C4 C 0.211796090 0.410770560 1.036377880 C5 C 0.184061330 0.325772020 1.176338440 C6 C 0.163643620 0.618488970 0.772937930 C7 C 0.143903320 0.558396270 0.695634350 C8 C 0.073559020 0.590562250 0.667315230 C9 C -0.034178320 0.609647920 0.593655420 C10 C 0.272909380 0.735218810 0.823605110 C11 C 0.345055020 0.773261120 0.788936590 C12 C 0.366621020 0.903580260 0.803269290 C13 C 0.428513670 1.103814050 0.808332030 C14 C 0.147743340 0.761779450 0.902998990 C15 C 0.166199330 0.640766170 0.957966910 C16 C 0.139158320 0.616669030 1.045437320 C17 C 0.162704240 0.500290630 1.083922900 C18 C 0.114665190 0.707801830 0.820372920 C19 C 0.044274440 0.740071180 0.792124200 C20 C 0.024466880 0.680082280 0.714860280 C21 C 0.223931020 0.824531790 0.871040220 C22 C 0.245426570 0.954934940 0.885425780 C23 C 0.317529310 0.993100200 0.850814190 H1 H 0.275802560 0.528257030 0.778976340 H2 H 0.276617980 0.366029730 0.912312840 H3 H 0.181732420 0.489422120 0.659002030 H4 H 0.382880800 0.704277520 0.752308070 H5 H 0.255990060 0.225858440 1.080608350 H6 H 0.056194700 0.485758080 0.547155820 H7 H 0.479789750 0.938148250 0.743711090 H8 H 0.109699380 0.831149000 0.939845700 H9 H 0.101337920 0.685655910 1.082070500 H10 H 0.006451350 0.809050210 0.828760760 H11 H 0.207599920 1.023904830 0.922065800 H12 H 0.113603510 0.485502950 1.218508460 H13 H -0.086191580 0.745404880 0.685054490 H14 H 0.337402470 1.197793760 0.881609640 O1 O 0.182300460 0.254115310 1.240501410 O2 O -0.080113480 0.595488810 0.539841330 O3 O 0.476252610 1.189665490 0.798013440 N1 N 0.223659260 0.306709070 1.093674800 N2 N 0.036768720 0.549800930 0.594697710 N3 N 0.432982310 0.972969160 0.778527810 N4 N 0.146973870 0.446546660 1.167943910 N5 N -0.039916970 0.689637900 0.668967100 N6 N 0.356296740 1.112806490 0.852797360 #END data_T2_00748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.8414 _cell_length_b 19.7986 _cell_length_c 29.2119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.489317340 0.127752580 0.093033920 C2 C 0.395534910 0.082244830 0.111623260 C3 C 0.285114900 0.079188620 0.095431990 C4 C 0.212174770 0.034274020 0.117045190 C5 C 0.061178130 -0.030337060 0.140435920 C6 C 0.531564990 0.169302790 0.133725500 C7 C 0.535539770 0.239469460 0.136126780 C8 C 0.577031610 0.267791380 0.176334460 C9 C 0.637233870 0.338337420 0.234037010 C10 C 0.586495340 0.080776940 0.079742060 C11 C 0.636625690 0.076487660 0.036747380 C12 C 0.724276080 0.030332170 0.031547120 C13 C 0.869663350 -0.036579400 0.005444780 C14 C 0.556050600 0.053280160 0.160290670 C15 C 0.431844760 0.041724350 0.148217700 C16 C 0.358973690 -0.003235530 0.169869980 C17 C 0.248569010 -0.006340730 0.153724690 C18 C 0.567874960 0.128782090 0.170320220 C19 C 0.609399120 0.157044390 0.210565550 C20 C 0.613425800 0.227176700 0.213014140 C21 C 0.622805330 0.040256130 0.116336760 C22 C 0.710484660 -0.005936840 0.111185790 C23 C 0.760670310 -0.010282490 0.068226520 H1 H 0.461110230 0.159226140 0.064609810 H2 H 0.257081360 0.110480030 0.067166870 H3 H 0.507498090 0.270761180 0.107863140 H4 H 0.608574640 0.107779980 0.008485520 H5 H 0.047397020 0.038773790 0.086078690 H6 H 0.574788320 0.376295920 0.171768750 H7 H 0.787551630 0.033051600 -0.037507140 H8 H 0.584250240 0.021805680 0.188715520 H9 H 0.387024280 -0.034533050 0.198129230 H10 H 0.637441750 0.125747210 0.238826270 H11 H 0.738518330 -0.037233200 0.139448420 H12 H 0.152954900 -0.079025530 0.192464300 H13 H 0.680348800 0.258496920 0.278154190 H14 H 0.893111230 -0.084746750 0.068878820 O1 O -0.032256140 -0.054803200 0.143225200 O2 O 0.660450160 0.388509370 0.255771230 O3 O 0.939888750 -0.062324340 -0.019099580 N1 N 0.099059190 0.018741810 0.109805630 N2 N 0.592358420 0.334455410 0.189961550 N3 N 0.791396420 0.013406570 -0.005787210 N4 N 0.155909970 -0.044701690 0.167101940 N5 N 0.649208560 0.271011960 0.247258030 N6 N 0.848246750 -0.050037090 0.051509230 #END data_T2_00749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4597 _cell_length_b 21.153 _cell_length_c 32.7188 _cell_angle_alpha 90.0 _cell_angle_beta 135.3621 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343676090 1.310050460 0.378962150 C2 C 0.185616440 1.331488360 0.350453610 C3 C 0.124146790 1.391721280 0.329055100 C4 C -0.022257180 1.401810640 0.304576530 C5 C -0.255375430 1.442330830 0.260752720 C6 C 0.425139310 1.284451640 0.438941820 C7 C 0.565115760 1.305130110 0.491969580 C8 C 0.620205840 1.275650650 0.541931370 C9 C 0.758954680 1.243141170 0.635484990 C10 C 0.316954490 1.253183750 0.343738880 C11 C 0.365909160 1.247581890 0.316696220 C12 C 0.329944390 1.191819050 0.286564480 C13 C 0.300635140 1.110802760 0.232295470 C14 C 0.192597360 1.220814210 0.373484230 C15 C 0.103414550 1.282934750 0.347473080 C16 C -0.043063140 1.292956870 0.322992250 C17 C -0.104650270 1.353144160 0.301589040 C18 C 0.342936900 1.235897770 0.435961340 C19 C 0.397903840 1.206364740 0.485906610 C20 C 0.537812710 1.226984130 0.538944030 C21 C 0.234751880 1.204629820 0.340758300 C22 C 0.198698400 1.148817080 0.310633430 C23 C 0.247551520 1.143152640 0.283576980 H1 H 0.407522520 1.347765600 0.381276880 H2 H 0.187633390 1.429215730 0.331353660 H3 H 0.628597200 1.342627920 0.494268680 H4 H 0.429385040 1.285083630 0.318996190 H5 H -0.091652850 1.497958860 0.274841450 H6 H 0.836976030 1.315595790 0.617909150 H7 H 0.417353100 1.194449710 0.248781510 H8 H 0.128744180 1.183102020 0.371168730 H9 H -0.106547910 1.255454840 0.320686770 H10 H 0.334414040 1.168865990 0.483601690 H11 H 0.135203660 1.111322070 0.308329650 H12 H -0.330626660 1.356806270 0.266176530 H13 H 0.598004520 1.174442130 0.609244560 H14 H 0.178382020 1.053296460 0.240117640 O1 O -0.361361130 1.478144930 0.237376530 O2 O 0.858339630 1.238617820 0.687972510 O3 O 0.307176090 1.079504940 0.203142670 N1 N -0.115818560 1.454924930 0.279669460 N2 N 0.752797420 1.284351280 0.600570780 N3 N 0.360331880 1.171025590 0.255311380 N4 N -0.244523170 1.378903940 0.275002730 N5 N 0.624092410 1.208330530 0.595904160 N6 N 0.231626600 1.095004720 0.250644580 #END data_T2_00750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9605 _cell_length_b 20.2419 _cell_length_c 17.9994 _cell_angle_alpha 90.0 _cell_angle_beta 115.0773 _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 0.102092250 0.671871820 0.081333120 C2 C 0.056852570 0.742879670 0.095595650 C3 C 0.123371040 0.799850380 0.073947070 C4 C 0.065611150 0.860093180 0.092250560 C5 C 0.013300340 0.969854140 0.108604290 C6 C 0.182361890 0.638471150 0.165501150 C7 C 0.354456750 0.607635420 0.202654380 C8 C 0.402281580 0.580046870 0.279767200 C9 C 0.544814420 0.527707010 0.404645200 C10 C -0.084187270 0.638224520 0.031495360 C11 C -0.136245530 0.607205850 -0.044043880 C12 C -0.312631030 0.579439910 -0.079653590 C13 C -0.583902460 0.526776300 -0.162817020 C14 C -0.119053670 0.677666150 0.152405850 C15 C -0.063473250 0.746032240 0.134266360 C16 C -0.121387660 0.806263300 0.152608440 C17 C -0.054994490 0.863253120 0.131011110 C18 C 0.062035530 0.641623790 0.204172200 C19 C 0.109695480 0.614048570 0.281316560 C20 C 0.281676150 0.583206820 0.318528080 C21 C -0.204513960 0.641377190 0.070166340 C22 C -0.381005130 0.613618900 0.034618010 C23 C -0.433236490 0.582599800 -0.040893150 H1 H 0.195555990 0.669425260 0.051296530 H2 H 0.216285850 0.797411720 0.044074630 H3 H 0.447378190 0.605201130 0.172785010 H4 H -0.043315810 0.604776530 -0.073909490 H5 H 0.186359770 0.940336800 0.053090500 H6 H 0.672953690 0.535544140 0.324112700 H7 H -0.360388410 0.534709030 -0.195400750 H8 H -0.212514400 0.680117130 0.182443660 H9 H -0.214330340 0.808694650 0.182467330 H10 H 0.016759360 0.616484160 0.311178480 H11 H -0.473932720 0.616059170 0.064483990 H12 H -0.163445630 0.949502050 0.165512110 H13 H 0.323147280 0.544707860 0.436534040 H14 H -0.710192520 0.543873010 -0.082978220 O1 O 0.017713300 1.029595230 0.106932760 O2 O 0.656812030 0.497920020 0.462897940 O3 O -0.700418730 0.496831400 -0.219451560 N1 N 0.104352470 0.924992180 0.079509900 N2 N 0.559516930 0.546363130 0.333025550 N3 N -0.407028980 0.545563960 -0.152905030 N4 N -0.084043300 0.929928220 0.140056980 N5 N 0.371121740 0.551299510 0.393572960 N6 N -0.595424790 0.550500320 -0.092357790 #END data_T2_00751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 15.5081 _cell_length_b 20.3106 _cell_length_c 12.4575 _cell_angle_alpha 90.0 _cell_angle_beta 43.0966 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318292230 1.115734050 0.766711410 C2 C 0.457018040 1.095627980 0.631591550 C3 C 0.505470160 1.032899060 0.605536300 C4 C 0.634980670 1.024601040 0.475387090 C5 C 0.838627600 0.985521980 0.280642140 C6 C 0.313932060 1.172452210 0.851379100 C7 C 0.242053130 1.174333970 1.010177620 C8 C 0.251197370 1.230663920 1.064921130 C9 C 0.232692630 1.310857770 1.211399540 C10 C 0.282515170 1.145358260 0.690517080 C11 C 0.184253780 1.124440900 0.714005640 C12 C 0.167016510 1.157961850 0.633397200 C13 C 0.099827620 1.196057280 0.530063950 C14 C 0.462469290 1.212593410 0.581526320 C15 C 0.535464730 1.148329320 0.530832270 C16 C 0.665041440 1.140100520 0.400578280 C17 C 0.713609760 1.077424880 0.374393450 C18 C 0.392379350 1.225153890 0.750619250 C19 C 0.401626290 1.281536460 0.805217240 C20 C 0.329826710 1.283487900 0.963927540 C21 C 0.360962500 1.198059950 0.589756980 C22 C 0.343826000 1.231642860 0.509046700 C23 C 0.245645370 1.210785590 0.532403800 H1 H 0.257362770 1.074797470 0.844973390 H2 H 0.444877620 0.992198330 0.683350540 H3 H 0.181467960 1.133631240 1.087989850 H4 H 0.123677010 1.083735930 0.791816070 H5 H 0.686722010 0.924011600 0.460350690 H6 H 0.131977100 1.221860000 1.312464360 H7 H 0.010364790 1.116749710 0.688677120 H8 H 0.523405760 1.253527600 0.503260090 H9 H 0.725619680 1.180802880 0.322757270 H10 H 0.462211740 1.322236880 0.727394310 H11 H 0.404419550 1.272341340 0.431222480 H12 H 0.914778790 1.077222270 0.167427840 H13 H 0.360031580 1.375071590 1.019542990 H14 H 0.238419990 1.269961420 0.395756740 O1 O 0.929377380 0.949355710 0.200983250 O2 O 0.200745220 1.340563110 1.320181430 O3 O 0.041027230 1.202502050 0.500864260 N1 N 0.712815070 0.969927660 0.416041730 N2 N 0.193928480 1.248527010 1.213092260 N3 N 0.080149920 1.150222110 0.629652100 N4 N 0.835639980 1.052442740 0.258281590 N5 N 0.316754040 1.331041990 1.055331960 N6 N 0.202975510 1.232737140 0.471891410 #END data_T2_00752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4822 _cell_length_b 15.4137 _cell_length_c 20.3224 _cell_angle_alpha 90.0 _cell_angle_beta 134.6657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477506880 0.179136510 0.294858010 C2 C 0.606870130 0.115910210 0.375139520 C3 C 0.784634510 0.132913230 0.456064470 C4 C 0.880457950 0.066541650 0.521080390 C5 C 1.093108380 -0.019561460 0.648017650 C6 C 0.410843400 0.133500320 0.208480240 C7 C 0.423760280 0.165291780 0.149239930 C8 C 0.354680920 0.113715400 0.074055880 C9 C 0.262981140 0.054925110 -0.057751250 C10 C 0.315045330 0.186571790 0.281580900 C11 C 0.247457510 0.262982880 0.283844890 C12 C 0.097866230 0.256036160 0.270188390 C13 C -0.142418790 0.279612900 0.251941330 C14 C 0.331642280 0.030810180 0.266524550 C15 C 0.527504710 0.035205780 0.359723120 C16 C 0.623195130 -0.031250410 0.424705670 C17 C 0.800908070 -0.014350390 0.505628220 C18 C 0.331477660 0.052795310 0.193063730 C19 C 0.262319510 0.001126360 0.117880990 C20 C 0.275131080 0.032823080 0.058603560 C21 C 0.235679500 0.105866760 0.266164490 C22 C 0.086017630 0.098818330 0.252485960 C23 C 0.018316410 0.175144330 0.254736230 H1 H 0.539158970 0.241821930 0.306834940 H2 H 0.845915160 0.195246300 0.467969570 H3 H 0.485053390 0.227621740 0.161148740 H4 H 0.308765060 0.325309240 0.295757740 H5 H 1.150289620 0.108272350 0.639388090 H6 H 0.390289500 0.176469170 -0.006750140 H7 H 0.019184270 0.382164070 0.276795250 H8 H 0.270001450 -0.031877630 0.254552380 H9 H 0.561887620 -0.093574950 0.412798990 H10 H 0.201024200 -0.061201220 0.105977890 H11 H 0.024736100 0.036487080 0.240586370 H12 H 0.919562880 -0.126347780 0.594570560 H13 H 0.159558800 -0.058150290 -0.051569400 H14 H -0.211545020 0.147543980 0.231975680 O1 O 1.232505780 -0.044774810 0.722383290 O2 O 0.234276380 0.044801880 -0.126282450 O3 O -0.253128150 0.314966290 0.246147430 N1 N 1.056314710 0.061513220 0.607318370 N2 N 0.345444470 0.125297790 0.002937090 N3 N -0.001713730 0.317703870 0.268131090 N4 N 0.932051300 -0.064846620 0.583180810 N5 N 0.221182020 -0.001062380 -0.021200240 N6 N -0.125976490 0.191343680 0.243993850 #END data_T2_00753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.2799 _cell_length_b 12.3006 _cell_length_c 14.7119 _cell_angle_alpha 54.7081 _cell_angle_beta 126.7674 _cell_angle_gamma 132.4134 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722385710 0.975489650 0.595516550 C2 C 0.799273950 0.960971550 0.614409750 C3 C 0.786874430 0.883132530 0.560100660 C4 C 0.866047170 0.883301110 0.589169830 C5 C 0.972186700 0.849523310 0.606435580 C6 C 0.718768540 0.912233840 0.718507610 C7 C 0.638660870 0.793385370 0.751758330 C8 C 0.650110800 0.752551540 0.868401510 C9 C 0.631263630 0.643120710 1.047275590 C10 C 0.760525830 1.148223040 0.555062470 C11 C 0.715548350 1.227813700 0.450859420 C12 C 0.762140070 1.385466540 0.430010860 C13 C 0.808153200 1.642362000 0.355128750 C14 C 0.885302040 1.114322610 0.743856930 C15 C 0.887916830 1.036510860 0.695121890 C16 C 0.967185930 1.036789400 0.724279870 C17 C 0.954896140 0.959016090 0.670069540 C18 C 0.807411980 0.987773410 0.799220360 C19 C 0.818974360 0.947043800 0.915939210 C20 C 0.738959920 0.828266260 0.949301680 C21 C 0.849169380 1.223762850 0.635775160 C22 C 0.895860750 1.381471020 0.615039580 C23 C 0.850988860 1.461181460 0.510910360 H1 H 0.653534020 0.916812420 0.532824310 H2 H 0.718414690 0.824807460 0.497758510 H3 H 0.570202620 0.735051820 0.689419100 H4 H 0.647091650 1.169469880 0.388523870 H5 H 0.829112950 0.756233580 0.494457430 H6 H 0.516994890 0.567282590 0.898043710 H7 H 0.678947600 1.482079370 0.264378110 H8 H 0.954155830 1.172994560 0.806549870 H9 H 1.035645800 1.095143510 0.786606830 H10 H 0.887435680 1.005389550 0.978269080 H11 H 0.964323490 1.439806420 0.677373580 H12 H 1.086811370 0.975837660 0.729099790 H13 H 0.774692680 0.786888430 1.132686080 H14 H 0.936645240 1.701683010 0.499021910 O1 O 1.006267910 0.809964350 0.593632380 O2 O 0.596319200 0.561802790 1.123712010 O3 O 0.809038680 1.763326780 0.291428980 N1 N 0.878609430 0.818471480 0.552326680 N2 N 0.586661740 0.641714330 0.929840620 N3 N 0.738135080 1.497388600 0.337140230 N4 N 1.017398680 0.936744440 0.678698480 N5 N 0.725451140 0.759986550 1.056212810 N6 N 0.876924670 1.615661350 0.463512250 #END data_T2_00754 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 40.0727 _cell_length_b 7.3696 _cell_length_c 12.5752 _cell_angle_alpha 90.0 _cell_angle_beta 41.2348 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374022600 0.869157850 0.474608940 C2 C 0.358973880 0.728045500 0.427251690 C3 C 0.333094720 0.762661050 0.395020690 C4 C 0.322936400 0.615144730 0.353714770 C5 C 0.297313470 0.422395370 0.281472740 C6 C 0.350833910 0.805207880 0.635156210 C7 C 0.318101800 0.904712240 0.777796470 C8 C 0.301094790 0.822103660 0.911390420 C9 C 0.262839240 0.749156110 1.161915000 C10 C 0.431405330 0.852643980 0.350351970 C11 C 0.466422230 0.992015080 0.253471030 C12 C 0.517180100 0.949279880 0.147477550 C13 C 0.603990870 0.949918800 -0.044184320 C14 C 0.402009300 0.545133890 0.458454210 C15 C 0.374201530 0.551743880 0.418461870 C16 C 0.364069740 0.404039890 0.377140950 C17 C 0.338199490 0.438433230 0.344904410 C18 C 0.366061600 0.628905050 0.626366540 C19 C 0.349077110 0.546087170 0.759916440 C20 C 0.316357740 0.645391680 0.902580510 C21 C 0.446633080 0.676341040 0.341562030 C22 C 0.497397290 0.633392020 0.235591450 C23 C 0.532443180 0.772568810 0.138667130 H1 H 0.362193550 1.006096580 0.481436420 H2 H 0.321339570 0.898826470 0.401797080 H3 H 0.306343390 1.040872310 0.784576870 H4 H 0.454659920 1.128169110 0.260256680 H5 H 0.282844160 0.702725200 0.309884000 H6 H 0.251287170 1.001882710 1.115926000 H7 H 0.563607140 1.185664730 0.011728440 H8 H 0.413836180 0.408190440 0.451626830 H9 H 0.375835410 0.267886380 0.370339920 H10 H 0.360839580 0.409928440 0.753119420 H11 H 0.509155840 0.497227200 0.228800350 H12 H 0.327113190 0.190189400 0.284330520 H13 H 0.295556930 0.489348280 1.090372690 H14 H 0.607876110 0.673129490 -0.013822520 O1 O 0.278949400 0.364745720 0.244010580 O2 O 0.237506390 0.757677390 1.302687520 O3 O 0.647717000 0.999056310 -0.147613650 N1 N 0.298428300 0.601326180 0.314923190 N2 N 0.268904540 0.881143740 1.068889960 N3 N 0.561041010 1.053063340 0.036081330 N4 N 0.322270480 0.325288660 0.301160640 N5 N 0.292746420 0.605105660 1.055127870 N6 N 0.584883070 0.777025110 0.022318750 #END data_T2_00755 loop_ _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 23.0714 _cell_length_b 23.761 _cell_length_c 14.0328 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392078670 0.380276210 0.590827430 C2 C 0.377990220 0.429088080 0.658020780 C3 C 0.366858210 0.484394460 0.630970030 C4 C 0.354857420 0.522766580 0.703201810 C5 C 0.333099150 0.600986410 0.793170340 C6 C 0.450238340 0.356455240 0.624183770 C7 C 0.499875580 0.350680220 0.568677460 C8 C 0.548653690 0.327951670 0.612446250 C9 C 0.639058570 0.293403020 0.649880230 C10 C 0.346940560 0.334661080 0.611066630 C11 C 0.309704830 0.310577710 0.544539490 C12 C 0.271586100 0.269540660 0.577285830 C13 C 0.201612870 0.201204570 0.594378440 C14 C 0.390529060 0.350122320 0.767462210 C15 C 0.377147060 0.412681210 0.754127870 C16 C 0.365143090 0.451020860 0.826464760 C17 C 0.354012260 0.506321590 0.799532350 C18 C 0.449395250 0.340048330 0.720291510 C19 C 0.498160400 0.317306370 0.764174280 C20 C 0.547808700 0.311506680 0.708777030 C21 C 0.346097400 0.318254140 0.707174460 C22 C 0.307989810 0.277204030 0.740035210 C23 C 0.270740930 0.253095680 0.673616140 H1 H 0.392733680 0.393021970 0.516177820 H2 H 0.367504890 0.497061420 0.556743520 H3 H 0.500523840 0.363351180 0.494452950 H4 H 0.310355160 0.323253280 0.470317200 H5 H 0.339241990 0.604910700 0.643836020 H6 H 0.619346580 0.323312000 0.512650830 H7 H 0.218860620 0.238917590 0.461845560 H8 H 0.389874220 0.337380300 0.842113660 H9 H 0.364487250 0.438345820 0.900687090 H10 H 0.497506140 0.304635260 0.838398590 H11 H 0.307337830 0.264537310 0.814261780 H12 H 0.336790760 0.557213620 0.923234060 H13 H 0.616895360 0.275613620 0.792048370 H14 H 0.216410260 0.191219610 0.741243390 O1 O 0.321316730 0.648722670 0.816255520 O2 O 0.689213240 0.278855130 0.643949470 O3 O 0.163197780 0.168014900 0.577222810 N1 N 0.342114950 0.579954500 0.701549880 N2 N 0.604123420 0.316558530 0.578844940 N3 N 0.229529270 0.237605180 0.531316750 N4 N 0.340794720 0.554266070 0.852025910 N5 N 0.602803370 0.290870420 0.729321210 N6 N 0.228209040 0.211916990 0.681793120 #END data_T2_00756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.5995 _cell_length_b 15.4234 _cell_length_c 18.6889 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637454570 0.629686440 0.854167130 C2 C 0.607881080 0.602415490 0.783282730 C3 C 0.588575320 0.519096230 0.765396060 C4 C 0.562637810 0.507520020 0.697933200 C5 C 0.517672920 0.454824410 0.595058700 C6 C 0.699511100 0.671423340 0.834953420 C7 C 0.757274530 0.646135960 0.860516900 C8 C 0.808420440 0.692611610 0.836519350 C9 C 0.905710340 0.747057270 0.813869800 C10 C 0.596896810 0.702533010 0.883967180 C11 C 0.568357380 0.703387910 0.950730640 C12 C 0.533175710 0.776007470 0.967940210 C13 C 0.471137440 0.878701860 1.021339980 C14 C 0.625656500 0.757358910 0.765984080 C15 C 0.601461750 0.671882330 0.735302350 C16 C 0.575517500 0.660400890 0.667797430 C17 C 0.556203510 0.577148330 0.649841280 C18 C 0.693091800 0.740890560 0.786972660 C19 C 0.744216510 0.787441980 0.762917150 C20 C 0.801986300 0.762240010 0.788427220 C21 C 0.590477410 0.772000290 0.835986410 C22 C 0.555299590 0.844693150 0.853131410 C23 C 0.526741410 0.845635680 0.919848420 H1 H 0.642440400 0.575726640 0.891433740 H2 H 0.593529310 0.465451130 0.802457040 H3 H 0.762229250 0.592486580 0.897573540 H4 H 0.573313210 0.649733560 0.987782270 H5 H 0.536625960 0.374019530 0.682971350 H6 H 0.891874290 0.641565080 0.883299290 H7 H 0.494015170 0.762072450 1.073226310 H8 H 0.620670000 0.811314820 0.728713760 H9 H 0.570555820 0.714055080 0.630746780 H10 H 0.739255590 0.841092010 0.725862260 H11 H 0.550340050 0.898338490 0.816071580 H12 H 0.517963910 0.575969970 0.543484920 H13 H 0.873212550 0.843516940 0.743814040 H14 H 0.475354230 0.964023880 0.933740390 O1 O 0.494618280 0.406498750 0.551527020 O2 O 0.961212430 0.757908870 0.814651170 O3 O 0.438645620 0.916181070 1.064102790 N1 N 0.539053160 0.434736840 0.663514210 N2 N 0.871348450 0.684987280 0.850890020 N3 N 0.499214720 0.797719320 1.028552960 N4 N 0.529002260 0.543501890 0.588390780 N5 N 0.861297650 0.793752040 0.775766190 N6 N 0.489163750 0.906484240 0.953429170 #END data_T2_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 12.3839 _cell_length_b 11.5151 _cell_length_c 30.7404 _cell_angle_alpha 90.0 _cell_angle_beta 143.9587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.548516590 0.782427340 0.132656560 C2 C 0.493397720 0.777313290 0.066724770 C3 C 0.566573840 0.844859430 0.057263230 C4 C 0.497767060 0.827022050 -0.006832840 C5 C 0.432738550 0.831398890 -0.101286350 C6 C 0.372099060 0.806775560 0.100577050 C7 C 0.343243270 0.899112700 0.119579250 C8 C 0.172390580 0.906061090 0.083958800 C9 C -0.080947240 0.956170250 0.042066940 C10 C 0.607331000 0.659276430 0.164215080 C11 C 0.776293370 0.627584200 0.236717950 C12 C 0.803312120 0.510473880 0.254609150 C13 C 0.915166790 0.331620650 0.311476300 C14 C 0.295916350 0.630485450 0.035472090 C15 C 0.355957760 0.694641430 0.013846700 C16 C 0.287002600 0.676693970 -0.050297940 C17 C 0.360007650 0.744157970 -0.059833850 C18 C 0.234658030 0.724103340 0.047698560 C19 C 0.063669130 0.730945530 0.012016860 C20 C 0.034630460 0.823197110 0.030957570 C21 C 0.469890070 0.576604020 0.111336600 C22 C 0.496720500 0.459418130 0.129156150 C23 C 0.665553060 0.427609940 0.201608310 H1 H 0.655271040 0.846643780 0.173727550 H2 H 0.672731740 0.908698440 0.098107080 H3 H 0.449395760 0.962957070 0.160418850 H4 H 0.882439220 0.691435050 0.277552620 H5 H 0.631631310 0.941009460 -0.008761200 H6 H 0.161357830 1.055231000 0.122484790 H7 H 1.073303010 0.483461310 0.369118960 H8 H 0.189159700 0.566272360 -0.005602300 H9 H 0.180868570 0.612836730 -0.091130690 H10 H -0.042470270 0.667093560 -0.028820050 H11 H 0.390573860 0.395572640 0.088314290 H12 H 0.232072440 0.700669960 -0.162485920 H13 H -0.238200650 0.814890330 -0.031238880 H14 H 0.673742370 0.243122000 0.215394530 O1 O 0.434865530 0.856695780 -0.138812200 O2 O -0.182799590 1.006709930 0.033577220 O3 O 1.014985320 0.255729100 0.357511070 N1 N 0.538836990 0.878159850 -0.033257820 N2 N 0.098940290 0.985010490 0.089499940 N3 N 0.951935000 0.450193660 0.320202570 N4 N 0.323645780 0.748719440 -0.116049610 N5 N -0.116251570 0.855570540 0.006707760 N6 N 0.736743340 0.320753320 0.237410430 #END data_T2_00758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0241 _cell_length_b 8.2332 _cell_length_c 28.5635 _cell_angle_alpha 90.0 _cell_angle_beta 42.2027 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365091420 0.411423060 0.167759680 C2 C 0.299477950 0.276988800 0.164533570 C3 C 0.194146130 0.296816950 0.174650360 C4 C 0.148413820 0.158755650 0.169504480 C5 C 0.037964190 -0.027128170 0.166685740 C6 C 0.356050160 0.357639330 0.222443980 C7 C 0.298280670 0.445289500 0.281274120 C8 C 0.300136720 0.375070570 0.324846010 C9 C 0.277529180 0.314404380 0.411928790 C10 C 0.512310660 0.407562350 0.097713260 C11 C 0.585917110 0.537169650 0.051652190 C12 C 0.719175730 0.508914570 -0.009694230 C13 C 0.939081260 0.525692960 -0.116249330 C14 C 0.471182170 0.130533420 0.140591510 C15 C 0.357202250 0.124156600 0.149751310 C16 C 0.311564790 -0.014064280 0.144581260 C17 C 0.206272330 0.005568130 0.154687810 C18 C 0.413774650 0.204806070 0.207661720 C19 C 0.415700400 0.134404880 0.251204700 C20 C 0.357995050 0.221882610 0.310029510 C21 C 0.570035290 0.254729000 0.082930890 C22 C 0.703336070 0.226286760 0.021583090 C23 C 0.777034210 0.355727430 -0.024510930 H1 H 0.320250890 0.530131970 0.179242430 H2 H 0.149578120 0.414857040 0.186060340 H3 H 0.253703330 0.563323990 0.292687230 H4 H 0.541328750 0.655197790 0.063069180 H5 H -0.013816070 0.220215680 0.187114490 H6 H 0.205518590 0.532897140 0.411631040 H7 H 0.811149410 0.726314920 -0.071916640 H8 H 0.516015450 0.011819570 0.129110200 H9 H 0.356158240 -0.132091870 0.133158180 H10 H 0.460284700 0.016371800 0.239784740 H11 H 0.747909550 0.108247340 0.010167180 H12 H 0.153996920 -0.224090960 0.144140180 H13 H 0.373334070 0.088591970 0.368656300 H14 H 0.978963210 0.282008940 -0.114890280 O1 O -0.039005130 -0.087481780 0.169220070 O2 O 0.249090910 0.323213140 0.464102920 O3 O 1.044539190 0.577247600 -0.171007010 N1 N 0.047402190 0.135348430 0.176453160 N2 N 0.252547750 0.427815660 0.386468210 N3 N 0.819052500 0.608748920 -0.065822690 N4 N 0.137781910 -0.103942740 0.153308280 N5 N 0.342926680 0.188523920 0.363323630 N6 N 0.909431820 0.369457080 -0.088967510 #END data_T2_00759 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 42.18 _cell_length_b 7.132 _cell_length_c 23.9281 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924650930 0.820956900 0.849732210 C2 C 0.932732880 0.687363100 0.897672360 C3 C 0.948840910 0.734554470 0.946447180 C4 C 0.953879770 0.592190560 0.985187000 C5 C 0.968019130 0.412188960 1.061065140 C6 C 0.939063780 0.734452490 0.797038800 C7 C 0.960500610 0.821239010 0.761177810 C8 C 0.970865900 0.718483990 0.715260930 C9 C 0.994831120 0.611595770 0.634902000 C10 C 0.888677400 0.810447400 0.842265950 C11 C 0.867746210 0.961120820 0.844456880 C12 C 0.835733510 0.922266550 0.836606190 C13 C 0.781486200 0.933310400 0.826505100 C14 C 0.904946850 0.483723430 0.831861220 C15 C 0.922011820 0.503874160 0.887948650 C16 C 0.927032910 0.361313350 0.926667980 C17 C 0.943133790 0.408275050 0.975440740 C18 C 0.928342700 0.550962280 0.787315040 C19 C 0.938692400 0.447993870 0.741398530 C20 C 0.960119980 0.534567930 0.705514570 C21 C 0.877956290 0.626957090 0.832542240 C22 C 0.845938180 0.587877730 0.824677610 C23 C 0.824987520 0.738351480 0.826859910 H1 H 0.932979070 0.963478510 0.857286420 H2 H 0.957117590 0.876271580 0.953956280 H3 H 0.968779270 0.962950770 0.768689100 H4 H 0.876027270 1.102826450 0.851970550 H5 H 0.979105340 0.699197750 1.056586980 H6 H 1.003649170 0.881762440 0.666430590 H7 H 0.808334410 1.176278780 0.841856340 H8 H 0.896620010 0.341197460 0.824309840 H9 H 0.918749730 0.219609960 0.919158070 H10 H 0.930411170 0.306285240 0.733890730 H11 H 0.837659340 0.446162820 0.817171880 H12 H 0.947937670 0.165767330 1.028318870 H13 H 0.972481070 0.348333210 0.638161430 H14 H 0.777166790 0.642848540 0.813586980 O1 O 0.978794410 0.363568210 1.105658710 O2 O 1.011028060 0.603362900 0.593210590 O3 O 0.754495590 0.990185860 0.823627790 N1 N 0.968763090 0.590340730 1.037034920 N2 N 0.991724590 0.761099070 0.672092460 N3 N 0.809032140 1.036592200 0.836164870 N4 N 0.951976980 0.303049950 1.021810450 N5 N 0.974938660 0.473807700 0.656868130 N6 N 0.792246100 0.749300710 0.820940590 #END data_T2_00760 loop_ _symmetry_equiv_pos_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 15.4849 _cell_length_b 12.1337 _cell_length_c 12.4321 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753857120 0.636934720 0.908893920 C2 C 0.713462810 0.615578710 0.798559080 C3 C 0.675593580 0.694359420 0.732257960 C4 C 0.642371710 0.658206530 0.634457440 C5 C 0.579008730 0.641659950 0.467711750 C6 C 0.707044350 0.560764010 0.987718410 C7 C 0.663764600 0.593443310 1.080506090 C8 C 0.625141060 0.511176500 1.141832750 C9 C 0.551821960 0.409528380 1.268763230 C10 C 0.846750660 0.594616500 0.902096530 C11 C 0.920941980 0.655772250 0.922846160 C12 C 0.999816830 0.601992410 0.912108300 C13 C 1.143351380 0.552920940 0.906030900 C14 C 0.762155070 0.432434350 0.852879950 C15 C 0.717977860 0.504309820 0.768081970 C16 C 0.684777660 0.468023720 0.670263230 C17 C 0.646897290 0.546678970 0.603909410 C18 C 0.711559290 0.449494390 0.957241120 C19 C 0.672948710 0.367105300 1.018510500 C20 C 0.629666380 0.399648660 1.111284770 C21 C 0.851265700 0.483346830 0.871619110 C22 C 0.930125900 0.429435420 0.860851110 C23 C 1.004342440 0.490465080 0.881560380 H1 H 0.750348090 0.723362690 0.932564170 H2 H 0.672116040 0.780293670 0.755796760 H3 H 0.660281110 0.679378330 1.104040800 H4 H 0.917451370 0.741708150 0.946376470 H5 H 0.587572580 0.794358620 0.546925120 H6 H 0.562690880 0.581840600 1.280295350 H7 H 1.104227250 0.713122740 0.948189190 H8 H 0.765660040 0.346007640 0.829204390 H9 H 0.688273960 0.382090320 0.646725860 H10 H 0.676439150 0.281172630 0.994969180 H11 H 0.933609180 0.343503320 0.837305890 H12 H 0.600698360 0.470883130 0.458323230 H13 H 0.575817960 0.258364490 1.191695330 H14 H 1.117352940 0.389646360 0.859589540 O1 O 0.542768230 0.663316940 0.384063960 O2 O 0.510096900 0.384187150 1.347303720 O3 O 1.221366790 0.556621530 0.911091070 N1 N 0.601198670 0.713400690 0.550925200 N2 N 0.577913930 0.514615810 1.236901230 N3 N 1.084455210 0.637405220 0.926288390 N4 N 0.608268030 0.539185690 0.503206760 N5 N 0.584982760 0.340400780 1.189182490 N6 N 1.091524290 0.463190070 0.878569480 #END data_T2_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 34.2682 _cell_length_b 11.6228 _cell_length_c 13.7523 _cell_angle_alpha 90.0 _cell_angle_beta 63.4406 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409348580 1.196832420 0.797976950 C2 C 0.372705890 1.276846020 0.872404910 C3 C 0.368961210 1.326649610 0.968231840 C4 C 0.333055070 1.397265570 1.024568420 C5 C 0.280821410 1.518493820 1.145803490 C6 C 0.387165300 1.086292000 0.788052310 C7 C 0.395577080 0.975826600 0.812949020 C8 C 0.371833430 0.886140610 0.798326960 C9 C 0.342051460 0.711532460 0.788592650 C10 C 0.429056010 1.252682720 0.685383350 C11 C 0.472687290 1.282168660 0.623972220 C12 C 0.484170740 1.332476260 0.523027370 C13 C 0.519402820 1.416245010 0.353979640 C14 C 0.352138970 1.233849150 0.727669580 C15 C 0.341578150 1.296986780 0.834150390 C16 C 0.305643170 1.367618780 0.890417320 C17 C 0.301854970 1.417453260 0.986224970 C18 C 0.356037310 1.106432810 0.749797700 C19 C 0.332258330 1.016796370 0.735133840 C20 C 0.340633170 0.906328060 0.759983640 C21 C 0.397928020 1.272823710 0.647128650 C22 C 0.409368860 1.323137940 0.546157530 C23 C 0.452970720 1.352663910 0.484683940 H1 H 0.433525900 1.181189610 0.827694200 H2 H 0.393004880 1.311099210 0.997765860 H3 H 0.419618290 0.960276750 0.842491140 H4 H 0.496725600 1.266618980 0.653523810 H5 H 0.334511880 1.463602850 1.169046250 H6 H 0.390571430 0.724826800 0.842008100 H7 H 0.552931230 1.370010340 0.444140750 H8 H 0.327959760 1.249494800 0.697959060 H9 H 0.281606270 1.383178770 0.860863300 H10 H 0.308219000 1.032356820 0.705587760 H11 H 0.385326640 1.338698020 0.516620640 H12 H 0.244018710 1.522155340 1.057834900 H13 H 0.300078860 0.783378200 0.730794410 H14 H 0.462438180 1.428560580 0.332928290 O1 O 0.260591170 1.579866140 1.223340550 O2 O 0.334225460 0.609531620 0.793784960 O3 O 0.547472410 1.456949230 0.271221350 N1 N 0.319548040 1.459183720 1.120723400 N2 N 0.371980790 0.768144740 0.814831420 N3 N 0.523851480 1.371603750 0.442659690 N4 N 0.270810990 1.490718500 1.060827800 N5 N 0.323243520 0.799679490 0.754936470 N6 N 0.475114220 1.403138790 0.382764490 #END data_T2_00762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4599 _cell_length_b 9.7767 _cell_length_c 30.0524 _cell_angle_alpha 90.0 _cell_angle_beta 47.8086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.551766750 0.085825850 0.203406410 C2 C 0.613321760 -0.017096840 0.152916750 C3 C 0.615332580 -0.158581860 0.157428430 C4 C 0.676429550 -0.234823940 0.106130290 C5 C 0.763424260 -0.404029140 0.035815000 C6 C 0.675259780 0.184683290 0.179860700 C7 C 0.729381140 0.212894430 0.207029360 C8 C 0.842586980 0.306396710 0.178395930 C9 C 1.025729460 0.450467090 0.149914490 C10 C 0.438566270 0.169310820 0.209549540 C11 C 0.293653950 0.184549460 0.261674900 C12 C 0.207776490 0.265064800 0.258002970 C13 C 0.023491630 0.385159950 0.275589000 C14 C 0.656858600 0.201957730 0.104121530 C15 C 0.670502200 0.046090880 0.098895810 C16 C 0.731645340 -0.030049960 0.047542540 C17 C 0.733742860 -0.171489390 0.051983760 C18 C 0.732440800 0.247871330 0.125839360 C19 C 0.845695150 0.341427430 0.097142260 C20 C 0.899900840 0.369731400 0.124249210 C21 C 0.495747130 0.232498850 0.155528160 C22 C 0.409967580 0.313081850 0.151788410 C23 C 0.265089600 0.328399270 0.203856570 H1 H 0.507354600 0.036741260 0.245365790 H2 H 0.571157500 -0.207375830 0.199152320 H3 H 0.685214000 0.164092710 0.248750810 H4 H 0.249496410 0.135738930 0.303393540 H5 H 0.666860700 -0.449577880 0.124305590 H6 H 0.906991270 0.332725920 0.228767260 H7 H -0.010550680 0.272905700 0.343815710 H8 H 0.701275510 0.251034280 0.062160090 H9 H 0.775792200 0.018755990 0.005824590 H10 H 0.889849870 0.390225820 0.055421920 H11 H 0.454132190 0.361872130 0.110065250 H12 H 0.833093040 -0.265882050 -0.032741600 H13 H 1.073222210 0.516424640 0.071720690 H14 H 0.155682540 0.456604130 0.186768720 O1 O 0.795640160 -0.514957510 0.011935330 O2 O 1.111023690 0.512559020 0.149142550 O3 O -0.094107250 0.433973300 0.300248470 N1 N 0.695786630 -0.374778900 0.095052770 N2 N 0.920415610 0.356962360 0.192760150 N3 N 0.062175670 0.301042450 0.300378900 N4 N 0.785314540 -0.275845210 0.010471550 N5 N 1.009944310 0.455895510 0.108178680 N6 N 0.151704030 0.399975700 0.215797410 #END data_T2_00763 loop_ _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 41.9479 _cell_length_b 33.406 _cell_length_c 7.1625 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594652090 0.052782090 0.930135970 C2 C 0.586116510 0.093670530 0.848013600 C3 C 0.578948670 0.128057320 0.949371370 C4 C 0.571775940 0.162452400 0.848243330 C5 C 0.558532770 0.225929310 0.750005310 C6 C 0.570723210 0.023050930 0.848013660 C7 C 0.550604650 -0.001954310 0.949371890 C8 C 0.530481680 -0.026966760 0.848240950 C9 C 0.493343050 -0.073130050 0.750002280 C10 C 0.627120850 0.041624910 0.848012400 C11 C 0.654426870 0.032253810 0.949368470 C12 C 0.681740190 0.022882880 0.848237150 C13 C 0.732149860 0.005589810 0.749997100 C14 C 0.594651770 0.052782400 0.569866830 C15 C 0.586116360 0.093670620 0.651990810 C16 C 0.578948370 0.128057620 0.550634910 C17 C 0.571775820 0.162452520 0.651764810 C18 C 0.570723010 0.023051030 0.651989610 C19 C 0.550604340 -0.001953920 0.550631230 C20 C 0.530481460 -0.026966660 0.651762020 C21 C 0.627120710 0.041625050 0.651988210 C22 C 0.654426490 0.032254150 0.550630030 C23 C 0.681740080 0.022882980 0.651759070 H1 H 0.594651650 0.052783190 1.082395310 H2 H 0.578952120 0.128055920 1.100761470 H3 H 0.550606230 -0.001953590 1.100761980 H4 H 0.654426200 0.032256890 1.100758680 H5 H 0.561585640 0.211298360 1.034938990 H6 H 0.501906740 -0.062494100 1.034936380 H7 H 0.720532890 0.009584070 1.034931230 H8 H 0.594651110 0.052783680 0.417607500 H9 H 0.578951590 0.128056650 0.399244810 H10 H 0.550605730 -0.001952830 0.399241140 H11 H 0.654425550 0.032257390 0.399239790 H12 H 0.561585220 0.211298780 0.465070970 H13 H 0.501906660 -0.062494530 0.465068080 H14 H 0.720532270 0.009583640 0.465062780 O1 O 0.551219590 0.260983330 0.750005840 O2 O 0.472838140 -0.098628300 0.750002140 O3 O 0.759989220 -0.003953150 0.749995880 N1 N 0.563725480 0.201054900 0.903462280 N2 N 0.507899340 -0.055042600 0.903459590 N3 N 0.712395250 0.012365690 0.903455030 N4 N 0.563725310 0.201055080 0.596547070 N5 N 0.507899000 -0.055042280 0.596544220 N6 N 0.712395010 0.012366050 0.596539400 #END data_T2_00764 loop_ _symmetry_equiv_pos_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 12.2229 _cell_length_b 26.5721 _cell_length_c 7.0675 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832028080 0.105762280 0.638440490 C2 C 0.728227300 0.137618150 0.621900760 C3 C 0.669173280 0.157972070 0.771875350 C4 C 0.576569630 0.185989150 0.727137630 C5 C 0.420287790 0.234345030 0.729586330 C6 C 0.807800870 0.056330970 0.535722250 C7 C 0.815657330 0.008316330 0.613223410 C8 C 0.789990850 -0.032048830 0.495987300 C9 C 0.757258960 -0.109891500 0.364636780 C10 C 0.919278350 0.132663210 0.520767250 C11 C 1.020849860 0.148850220 0.585712860 C12 C 1.088915970 0.172705770 0.455924690 C13 C 1.229172840 0.213390830 0.301410530 C14 C 0.772381090 0.119392360 0.291976250 C15 C 0.695773520 0.145034270 0.433389100 C16 C 0.603157700 0.173057480 0.388417690 C17 C 0.544040390 0.193422530 0.538187730 C18 C 0.775346730 0.063747090 0.347209420 C19 C 0.749640900 0.023401980 0.229761820 C20 C 0.757461320 -0.024615560 0.307037050 C21 C 0.886824250 0.140079410 0.332254310 C22 C 0.954833730 0.163935660 0.202253390 C23 C 1.056386870 0.180139150 0.266975160 H1 H 0.857232980 0.100002390 0.784867630 H2 H 0.694248330 0.152246830 0.917460290 H3 H 0.840724080 0.002591080 0.758812610 H4 H 1.045906930 0.143124770 0.731307070 H5 H 0.499735130 0.213276530 0.981262140 H6 H 0.808244120 -0.101872950 0.647144360 H7 H 1.240260430 0.194099830 0.589275370 H8 H 0.747169390 0.125153310 0.145553200 H9 H 0.578103550 0.178787550 0.242824680 H10 H 0.724578600 0.029132010 0.084172980 H11 H 0.929761930 0.169665250 0.056669060 H12 H 0.405386720 0.234836390 0.433230310 H13 H 0.713897970 -0.080313520 0.099110840 H14 H 1.145912920 0.215658700 0.041242100 O1 O 0.342965790 0.258996380 0.783110580 O2 O 0.748184740 -0.154931700 0.344262060 O3 O 1.315601160 0.233813860 0.268262590 N1 N 0.500570020 0.211050020 0.839180480 N2 N 0.789129650 -0.083736070 0.526659220 N3 N 1.193242920 0.193096970 0.472515090 N4 N 0.449756810 0.222661570 0.544025530 N5 N 0.738315700 -0.072124550 0.231504470 N6 N 1.142429150 0.204708620 0.177360040 #END data_T2_00765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.1096 _cell_length_b 14.3458 _cell_length_c 23.3019 _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 0.748558250 0.951590610 0.173857460 C2 C 0.820377910 0.922735550 0.125265140 C3 C 0.919792030 0.954232740 0.117317870 C4 C 0.972873160 0.919454070 0.070263540 C5 C 1.091067870 0.884217130 0.000484480 C6 C 0.652576870 0.990032390 0.144987160 C7 C 0.610866470 1.078137290 0.153620650 C8 C 0.522786870 1.099971850 0.123155460 C9 C 0.380463840 1.169209030 0.083999680 C10 C 0.716326690 0.861347970 0.203755770 C11 C 0.728258190 0.841234770 0.261798970 C12 C 0.693842270 0.754823320 0.280754140 C13 C 0.650565780 0.624280600 0.332807060 C14 C 0.666091110 0.833659760 0.104295110 C15 C 0.775507310 0.858569210 0.087416280 C16 C 0.828519500 0.823709860 0.040328140 C17 C 0.927898320 0.855138510 0.032326690 C18 C 0.607706000 0.925865740 0.107137980 C19 C 0.519593170 0.947613030 0.076630050 C20 C 0.477811850 1.035656370 0.085218420 C21 C 0.671455880 0.797181160 0.165906600 C22 C 0.636985230 0.710711400 0.184808760 C23 C 0.648867480 0.690507880 0.242817400 H1 H 0.783413680 1.001431940 0.203254980 H2 H 0.954444170 1.003782500 0.146553680 H3 H 0.645522780 1.127689980 0.182853020 H4 H 0.762919100 0.890791160 0.291027300 H5 H 1.123864880 0.978196910 0.067212340 H6 H 0.473299490 1.239103960 0.143675320 H7 H 0.720600450 0.740220020 0.371451060 H8 H 0.631240770 0.783819590 0.074894920 H9 H 0.793864410 0.774147100 0.011101790 H10 H 0.484942120 0.898053160 0.047400320 H11 H 0.602338230 0.661155350 0.155574980 H12 H 0.993419560 0.791655630 -0.042820150 H13 H 0.342852280 1.052562270 0.033643650 H14 H 0.590152990 0.553679420 0.261418720 O1 O 1.168757230 0.882516470 -0.027574770 O2 O 0.314275940 1.225196130 0.072859560 O3 O 0.639101520 0.569942490 0.372025270 N1 N 1.071067840 0.935650140 0.050029320 N2 N 0.462546250 1.179703870 0.121545350 N3 N 0.693837790 0.713069420 0.334605720 N4 N 1.000813480 0.835184050 -0.009231050 N5 N 0.392292160 1.079238030 0.062284660 N6 N 0.623583720 0.612603260 0.275345070 #END data_T2_00766 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 20.7108 _cell_length_b 20.7108 _cell_length_c 20.7108 _cell_angle_alpha 118.0444 _cell_angle_beta 118.0444 _cell_angle_gamma 118.0444 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636096630 0.813605590 0.007433480 C2 C 0.606045010 0.861619010 -0.015127410 C3 C 0.483394440 0.769763650 -0.158404250 C4 C 0.476406120 0.835001720 -0.154008190 C5 C 0.413024990 0.886831540 -0.210369220 C6 C 0.805732830 0.942792780 0.129630650 C7 C 0.851032600 0.919213810 0.108097290 C8 C 1.012031880 1.052741790 0.234270780 C9 C 1.258668330 1.230592190 0.402653590 C10 C 0.637241080 0.827532580 0.087493030 C11 C 0.540821510 0.707021020 0.030495980 C12 C 0.560057060 0.743588330 0.121188500 C13 C 0.545049860 0.742487250 0.224083660 C14 C 0.841901750 1.093106980 0.270206450 C15 C 0.718023880 1.013695990 0.127847770 C16 C 0.711174170 1.079108470 0.132426100 C17 C 0.588645210 0.987432220 -0.010700670 C18 C 0.917712500 1.094870830 0.272606730 C19 C 1.078814570 1.228561830 0.398930520 C20 C 1.124271480 1.205172800 0.377578650 C21 C 0.749220650 0.979610630 0.230469150 C22 C 0.768602450 1.016367460 0.321327710 C23 C 0.672295910 0.896018480 0.264495740 H1 H 0.549116280 0.695480930 -0.103623850 H2 H 0.396907930 0.652308290 -0.268822760 H3 H 0.764545250 0.801760200 -0.002325380 H4 H 0.454333550 0.589569570 -0.079931420 H5 H 0.277798440 0.671396270 -0.388688280 H6 H 1.051988220 0.986107660 0.172541140 H7 H 0.398650250 0.539242860 0.009040160 H8 H 0.928878920 1.211231810 0.381258990 H9 H 0.797651460 1.196553640 0.242848920 H10 H 1.165291100 1.346008750 0.509349290 H11 H 0.855079150 1.133817010 0.431742360 H12 H 0.603337700 1.113507100 0.026961980 H13 H 1.377528890 1.428218740 0.588193320 H14 H 0.724192190 0.981355010 0.424692500 O1 O 0.347032640 0.873365060 -0.281063140 O2 O 1.363881380 1.286715280 0.456081390 O3 O 0.505752470 0.699783430 0.241322670 N1 N 0.372183010 0.777327540 -0.272133830 N2 N 1.096347120 1.071707180 0.252824370 N3 N 0.485262030 0.653732500 0.099913570 N4 N 0.547509490 1.015436170 -0.048275950 N5 N 1.271673690 1.309816120 0.476682050 N6 N 0.660588510 0.891841480 0.323771410 #END data_T2_00767 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 26.3785 _cell_length_b 12.5144 _cell_length_c 7.2549 _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 0.900909710 0.772263570 0.949779920 C2 C 0.873604980 0.880001150 0.941827910 C3 C 0.862861630 0.945687080 1.091619260 C4 C 0.837609300 1.041008660 1.055493650 C5 C 0.797326870 1.203992190 1.070000330 C6 C 0.865059470 0.691096090 0.861102590 C7 C 0.847122080 0.597906610 0.943008920 C8 C 0.814679420 0.534314800 0.838972890 C9 C 0.761134680 0.404017220 0.728145150 C10 C 0.946428920 0.781734770 0.820174500 C11 C 0.996911530 0.764801540 0.867685030 C12 C 1.032905160 0.777493430 0.729251300 C13 C 1.105665750 0.787990600 0.554941780 C14 C 0.875110590 0.824962670 0.618960370 C15 C 0.859567720 0.908674650 0.761828510 C16 C 0.834307910 1.004013020 0.725476690 C17 C 0.823539420 1.069748890 0.875075810 C18 C 0.851022050 0.719769750 0.681102110 C19 C 0.818568040 0.656233370 0.576862630 C20 C 0.800609370 0.563054960 0.658554750 C21 C 0.932391560 0.810408560 0.640173880 C22 C 0.968357560 0.823127780 0.501540790 C23 C 1.018835350 0.806233560 0.548833810 H1 H 0.911811980 0.749994170 1.089595510 H2 H 0.873708070 0.923541570 1.230628480 H3 H 0.857965240 0.575764970 1.082023350 H4 H 1.007750770 0.742664020 1.006705590 H5 H 0.825394710 1.128059330 1.307506810 H6 H 0.792264990 0.395674970 0.994530750 H7 H 1.107678800 0.747226900 0.835978670 H8 H 0.864206150 0.847237220 0.479149460 H9 H 0.823472090 1.026157790 0.586456190 H10 H 0.807728970 0.678381870 0.437847230 H11 H 0.957514530 0.845279890 0.362531030 H12 H 0.784586190 1.211417830 0.784221470 H13 H 0.751457150 0.479031660 0.471243570 H14 H 1.066870150 0.830583190 0.312691960 O1 O 0.778966620 1.286061550 1.127827530 O2 O 0.735457920 0.324117040 0.716745840 O3 O 1.149732180 0.785870300 0.508505850 N1 N 0.821349190 1.123311050 1.169875770 N2 N 0.790354220 0.438256770 0.877131840 N3 N 1.085384590 0.767058840 0.728811680 N4 N 0.799370940 1.168205570 0.888048570 N5 N 0.768375680 0.483151560 0.595304940 N6 N 1.063406170 0.811953800 0.446984420 #END data_T2_00768 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 12.4458 _cell_length_b 7.2437 _cell_length_c 50.0862 _cell_angle_alpha 90.0 _cell_angle_beta 147.1184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396963880 0.600168710 0.151867200 C2 C 0.202052570 0.608394850 0.126683210 C3 C 0.102338040 0.458436700 0.116866550 C4 C -0.073653450 0.494867370 0.093558980 C5 C -0.365195640 0.480717880 0.056421600 C6 C 0.356132030 0.689713950 0.116241000 C7 C 0.385980180 0.608140310 0.097635330 C8 C 0.339600480 0.712980960 0.065541900 C9 C 0.287287790 0.825087690 0.012197410 C10 C 0.539974560 0.729206040 0.196279610 C11 C 0.724366950 0.680820650 0.244975330 C12 C 0.832559410 0.818851100 0.280199470 C13 C 1.065517440 0.992210370 0.351095650 C14 C 0.261330660 0.931827690 0.127878680 C15 C 0.128254750 0.788850970 0.113631100 C16 C -0.047776980 0.825508310 0.090316760 C17 C -0.147622840 0.675743010 0.080476530 C18 C 0.282333490 0.870171140 0.103188720 C19 C 0.235863270 0.975215640 0.071085220 C20 C 0.265630570 0.893856880 0.052459300 C21 C 0.466176070 0.909663390 0.183227390 C22 C 0.574250800 1.047893920 0.218425300 C23 C 0.758590320 0.999726390 0.267117100 H1 H 0.454279780 0.459998380 0.162004320 H2 H 0.159351210 0.319074660 0.126951980 H3 H 0.442978720 0.468773110 0.107717630 H4 H 0.781348490 0.541447360 0.255053900 H5 H -0.199250730 0.242517950 0.082446350 H6 H 0.398119000 0.557796090 0.041963110 H7 H 1.110550090 0.710781300 0.352220460 H8 H 0.204002540 1.071993370 0.117739490 H9 H -0.104754130 0.964881450 0.080241610 H10 H 0.178871780 1.114583750 0.061006970 H11 H 0.517242600 1.187256430 0.208343240 H12 H -0.413792730 0.767131060 0.044501810 H13 H 0.183581010 1.082411040 0.004019200 H14 H 0.896009800 1.235395770 0.314275770 O1 O -0.505770460 0.422961560 0.039525520 O2 O 0.278857740 0.837066800 -0.013641750 O3 O 1.214573160 1.037995060 0.393860010 N1 N -0.207657310 0.380434550 0.078633640 N2 N 0.351086800 0.675331880 0.040760550 N3 N 1.017507420 0.818445010 0.330967340 N4 N -0.323203320 0.662976850 0.058197840 N5 N 0.235539510 0.957873900 0.020324460 N6 N 0.901960380 1.100987370 0.310531380 #END data_T2_00769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.3774 _cell_length_b 17.6081 _cell_length_c 12.7397 _cell_angle_alpha 90.0 _cell_angle_beta 79.9605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112265800 0.263806130 0.483211100 C2 C 0.133984790 0.253610150 0.364656580 C3 C 0.150989610 0.185658690 0.314791030 C4 C 0.169481640 0.188246390 0.205693220 C5 C 0.202973070 0.162225260 0.030199500 C6 C 0.145665820 0.324291240 0.523992890 C7 C 0.172502150 0.315783910 0.608130740 C8 C 0.200822090 0.377831980 0.633070870 C9 C 0.252443540 0.461546340 0.704954330 C10 C 0.058938060 0.299351770 0.488938970 C11 C 0.012848170 0.269858410 0.543564760 C12 C -0.031775520 0.310911180 0.538978000 C13 C -0.114778230 0.355874700 0.556361320 C14 C 0.114895750 0.389324680 0.377857310 C15 C 0.135415670 0.321904990 0.307333640 C16 C 0.153900290 0.324579370 0.198188300 C17 C 0.170915840 0.256699960 0.148236960 C18 C 0.147096800 0.392586500 0.466669550 C19 C 0.175412900 0.454705980 0.491526590 C20 C 0.202256440 0.446285750 0.575614530 C21 C 0.060368980 0.367647050 0.431615520 C22 C 0.015758980 0.408779760 0.426961390 C23 C -0.030341360 0.379364610 0.481521900 H1 H 0.111155460 0.210757500 0.527733520 H2 H 0.149878930 0.132914900 0.359065520 H3 H 0.171394850 0.263038290 0.652400130 H4 H 0.011744900 0.217110700 0.587828500 H5 H 0.193338570 0.076840110 0.147350840 H6 H 0.238624460 0.350871730 0.765097480 H7 H -0.097562830 0.254119790 0.629037100 H8 H 0.116008300 0.442371080 0.333329260 H9 H 0.154999880 0.377324670 0.153920120 H10 H 0.176515790 0.507449480 0.447253450 H11 H 0.016865990 0.461521500 0.382682980 H12 H 0.197498460 0.275383400 -0.019295970 H13 H 0.242783650 0.549415930 0.598452580 H14 H -0.093402790 0.452664090 0.462392100 O1 O 0.221072010 0.128954400 -0.050849390 O2 O 0.280546850 0.488879830 0.760527920 O3 O -0.161012110 0.361797280 0.581809850 N1 N 0.189004860 0.132368960 0.132587720 N2 N 0.231370700 0.388690780 0.710409350 N3 N -0.083090220 0.298203030 0.583168730 N4 N 0.191245150 0.239298950 0.042836460 N5 N 0.233611310 0.495620690 0.620657660 N6 N -0.080849770 0.405133010 0.493416940 #END data_T2_00770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.7868 _cell_length_b 11.6897 _cell_length_c 14.8481 _cell_angle_alpha 90.0 _cell_angle_beta 95.8598 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363602530 0.997725810 0.188954930 C2 C 0.313424970 1.006731790 0.136502720 C3 C 0.271692380 1.046260100 0.170739450 C4 C 0.229402040 1.047855310 0.111877750 C5 C 0.151588460 1.067339730 0.043893010 C6 C 0.379130450 0.872813130 0.181575000 C7 C 0.392653820 0.799699740 0.253721400 C8 C 0.405636480 0.688634940 0.232775190 C9 C 0.429835980 0.500214510 0.234764720 C10 C 0.397591320 1.067497630 0.135510710 C11 C 0.426621780 1.158112300 0.168913710 C12 C 0.455111590 1.210820780 0.109213610 C13 C 0.507928610 1.324662570 0.039677590 C14 C 0.362631490 0.930241940 0.023312920 C15 C 0.312896710 0.970013770 0.046376740 C16 C 0.270617720 0.971570780 -0.012588810 C17 C 0.228872550 1.011052000 0.021542220 C18 C 0.378602150 0.836094730 0.091448480 C19 C 0.391579050 0.725009700 0.070391160 C20 C 0.405106930 0.651831210 0.142439560 C21 C 0.397063020 1.030779370 0.045384070 C22 C 0.425547040 1.083422430 -0.014415420 C23 C 0.454582120 1.174017590 0.018878280 H1 H 0.364011190 1.026246080 0.258959420 H2 H 0.272104070 1.074626290 0.240342990 H3 H 0.393061940 0.828062850 0.323325110 H4 H 0.427025820 1.186471460 0.238517790 H5 H 0.170230750 1.111980580 0.180156860 H6 H 0.424971830 0.592780000 0.354900280 H7 H 0.496453670 1.347570110 0.176293760 H8 H 0.362219470 0.901721270 -0.046692040 H9 H 0.270213160 0.943222000 -0.082195540 H10 H 0.391170980 0.696657850 0.000784620 H11 H 0.425135070 1.055066150 -0.084021580 H12 H 0.168694890 1.005235790 -0.081853080 H13 H 0.423437110 0.486035140 0.092890400 H14 H 0.494918580 1.240823600 -0.085715820 O1 O 0.108763470 1.088261920 0.031292580 O2 O 0.443354570 0.406330830 0.260806170 O3 O 0.537235670 1.397704480 0.026215930 N1 N 0.182392770 1.081247820 0.123387740 N2 N 0.420667270 0.595589790 0.286840300 N3 N 0.487541300 1.301582440 0.119783210 N4 N 0.181565680 1.023758110 -0.017723600 N5 N 0.419839910 0.538099730 0.145728920 N6 N 0.486713970 1.244092650 -0.021328380 #END data_T2_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 8.4613 _cell_length_b 18.9708 _cell_length_c 16.3002 _cell_angle_alpha 90.0 _cell_angle_beta 101.1313 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850224240 0.570497670 0.781052170 C2 C 0.823885070 0.571287150 0.685537160 C3 C 0.675804670 0.575656500 0.630998820 C4 C 0.677338130 0.575643500 0.545808900 C5 C 0.614838840 0.577517890 0.401957990 C6 C 0.944596190 0.503127650 0.809182460 C7 C 0.898030420 0.450163940 0.858628370 C8 C 1.001111320 0.392811000 0.877451900 C9 C 1.126025430 0.288871660 0.925568090 C10 C 0.964258690 0.631762830 0.811168200 C11 C 0.934198380 0.686975630 0.862254680 C12 C 1.053780680 0.737827790 0.882712770 C13 C 1.209145930 0.833592630 0.933841350 C14 C 1.116458000 0.562711000 0.726548840 C15 C 0.968743310 0.567050450 0.655882010 C16 C 0.970465370 0.567038490 0.570676060 C17 C 0.822533080 0.571397010 0.516084770 C18 C 1.089455280 0.498890810 0.779527060 C19 C 1.192694050 0.441545860 0.798304790 C20 C 1.146306540 0.388564260 0.847727650 C21 C 1.109117850 0.627526120 0.781512730 C22 C 1.228860390 0.678357450 0.801931510 C23 C 1.198975380 0.733581320 0.852988730 H1 H 0.737703810 0.573787930 0.804084020 H2 H 0.563935270 0.578934940 0.653906500 H3 H 0.786155100 0.453439500 0.881530790 H4 H 0.822316190 0.690247600 0.885151140 H5 H 0.435415220 0.582755390 0.474794890 H6 H 0.903415620 0.318502790 0.954168330 H7 H 0.979491780 0.817196810 0.961722220 H8 H 1.228972720 0.559419610 0.703511720 H9 H 1.082345890 0.563772970 0.547777300 H10 H 1.304568790 0.438277480 0.775400900 H11 H 1.340728820 0.675085230 0.779021970 H12 H 0.856539780 0.570438680 0.388582540 H13 H 1.324542360 0.306186370 0.867957760 H14 H 1.400618110 0.804879250 0.875511300 O1 O 0.540234100 0.579725700 0.330726080 O2 O 1.154931130 0.232651740 0.960359560 O3 O 1.254841810 0.887656150 0.970271360 N1 N 0.554378510 0.579274610 0.475721900 N2 N 0.992128540 0.332091490 0.924111050 N3 N 1.063309290 0.798548230 0.931198180 N4 N 0.781184750 0.572641260 0.429290430 N5 N 1.218934400 0.325457850 0.877679160 N6 N 1.290115420 0.791914790 0.884766270 #END data_T2_00772 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 11.8808 _cell_length_b 12.737 _cell_length_c 21.4169 _cell_angle_alpha 90.0 _cell_angle_beta 49.2056 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162578520 0.815030600 0.054385650 C2 C 0.200891750 0.709949330 0.071109380 C3 C 0.164562120 0.679941790 0.144871500 C4 C 0.209645070 0.580566840 0.147717570 C5 C 0.257334010 0.427448510 0.183929680 C6 C 0.310205410 0.862221320 -0.020797870 C7 C 0.365828460 0.960279690 -0.024332900 C8 C 0.502874320 0.989000520 -0.098803640 C9 C 0.720264900 1.072289070 -0.205280570 C10 C 0.075661140 0.788534110 0.026553080 C11 C -0.065953290 0.824597910 0.062853350 C12 C -0.126196870 0.791302320 0.028232640 C13 C -0.272924460 0.760128740 -0.004694670 C14 C 0.307407260 0.691633680 -0.071804110 C15 C 0.279693130 0.642809050 0.002449350 C16 C 0.324854640 0.543369320 0.005207950 C17 C 0.288629570 0.513270410 0.078897940 C18 C 0.389007490 0.795080630 -0.089458350 C19 C 0.526122670 0.823705650 -0.163997820 C20 C 0.581859390 0.921704060 -0.167623490 C21 C 0.154463070 0.721393270 -0.042107400 C22 C 0.094340290 0.688024770 -0.076810890 C23 C -0.047212610 0.724006060 -0.040586840 H1 H 0.101371430 0.867179320 0.107718040 H2 H 0.103690900 0.731795330 0.197898110 H3 H 0.304963120 1.012130170 0.028695450 H4 H -0.126811410 0.876445120 0.115883580 H5 H 0.140899960 0.552578530 0.267454680 H6 H 0.564706630 1.142935940 -0.088870590 H7 H -0.344559260 0.857133520 0.094777240 H8 H 0.368617030 0.639480850 -0.125134100 H9 H 0.385701230 0.491516280 -0.047818570 H10 H 0.586975080 0.771849620 -0.217022670 H11 H 0.155200390 0.636165850 -0.129834220 H12 H 0.369987530 0.357391310 0.067849670 H13 H 0.793793560 0.947750100 -0.288476560 H14 H -0.115470170 0.661947990 -0.104829040 O1 O 0.261860200 0.361473010 0.222929440 O2 O 0.818493430 1.136873230 -0.245083090 O3 O -0.375771290 0.761480270 -0.003867330 N1 N 0.192419820 0.526823760 0.210007680 N2 N 0.588852920 1.079029520 -0.123290570 N3 N -0.261637600 0.811721970 0.048474190 N4 N 0.315799880 0.421701370 0.102505880 N5 N 0.712233630 0.973906880 -0.230792300 N6 N -0.138257190 0.706599130 -0.059027560 #END data_T2_00773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 27.545 _cell_length_b 9.6673 _cell_length_c 72.0103 _cell_angle_alpha 90.0 _cell_angle_beta 173.4568 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334282880 0.204834280 0.590832190 C2 C 0.722776670 0.166835330 0.750235770 C3 C 0.721225330 0.082670720 0.765326540 C4 C 1.109756880 0.060496880 0.921784000 C5 C 1.656526400 -0.007472910 1.148826820 C6 C 0.315296860 0.362934320 0.583336170 C7 C -0.028952620 0.443705100 0.458063420 C8 C 0.016798920 0.586499640 0.474121800 C9 C -0.069060240 0.822973150 0.442044780 C10 C 0.439342570 0.160150280 0.610900610 C11 C 0.199492210 0.070368210 0.508844740 C12 C 0.349685290 0.042559550 0.548133060 C13 C 0.456597470 -0.035836390 0.558935180 C14 C 1.028250910 0.315136920 0.842318470 C15 C 1.100365000 0.226851150 0.887069540 C16 C 1.489290860 0.204750750 1.043664900 C17 C 1.488223180 0.120652130 1.058935940 C18 C 0.692887640 0.422950660 0.720170850 C19 C 0.739121440 0.565786270 0.736404890 C20 C 0.395265860 0.646655360 0.611274010 C21 C 0.816933850 0.220166460 0.747735460 C22 C 0.967561650 0.192448990 0.787184560 C23 C 0.728150700 0.102714660 0.685284660 H1 H 0.041000330 0.158216450 0.484550550 H2 H 0.429604110 0.036313170 0.659644360 H3 H -0.320562350 0.397348400 0.352386970 H4 H -0.092105060 0.024012920 0.403174650 H5 H 1.025264520 -0.072112220 0.913403400 H6 H -0.554530200 0.688162250 0.266334830 H7 H -0.073232410 -0.098095250 0.373373410 H8 H 1.321546770 0.361752790 0.948606280 H9 H 1.780900710 0.251094090 1.149339220 H10 H 1.030742460 0.612130520 0.842084820 H11 H 1.259194450 0.238795350 0.892870520 H12 H 2.122971900 0.102362680 1.311200280 H13 H 0.543172990 0.862638070 0.664129740 H14 H 1.024470820 0.076382160 0.771168550 O1 O 1.853970240 -0.061618180 1.236337600 O2 O -0.221003310 0.936951080 0.386446970 O3 O 0.411178270 -0.095757750 0.527047360 N1 N 1.220824530 -0.016044210 0.979607280 N2 N -0.256870390 0.695106670 0.374359640 N3 N 0.193255170 -0.040309250 0.474452410 N4 N 1.812019210 0.077923110 1.193849570 N5 N 0.334325380 0.789074210 0.588602470 N6 N 0.784451650 0.053658030 0.688695460 #END data_T2_00774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.7981 _cell_length_b 13.6509 _cell_length_c 9.8682 _cell_angle_alpha 90.0 _cell_angle_beta 83.7358 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123169080 0.227932280 0.184654300 C2 C 0.101981520 0.140712850 0.213319150 C3 C 0.075878390 0.139741590 0.303800760 C4 C 0.059610740 0.052774420 0.315399360 C5 C 0.025294540 -0.070197300 0.371271740 C6 C 0.154237550 0.192528450 0.213706060 C7 C 0.172083790 0.235128850 0.304529800 C8 C 0.199776030 0.191748270 0.316455850 C9 C 0.246588790 0.149226620 0.372916990 C10 C 0.125258940 0.245946010 0.030915900 C11 C 0.118726870 0.333449040 -0.031956730 C12 C 0.122032290 0.334979370 -0.173761700 C13 C 0.123835290 0.375342600 -0.401024740 C14 C 0.140676010 0.074951110 0.044262850 C15 C 0.111507090 0.057475760 0.136931840 C16 C 0.095254600 -0.029573890 0.148419000 C17 C 0.069158440 -0.030656190 0.238834450 C18 C 0.163763200 0.109290740 0.137318460 C19 C 0.191460170 0.065811500 0.149146510 C20 C 0.209323800 0.108317380 0.239891100 C21 C 0.134784560 0.162708270 -0.045471900 C22 C 0.138103180 0.164132620 -0.187338980 C23 C 0.131579970 0.251548990 -0.250326530 H1 H 0.115769530 0.292584210 0.243990400 H2 H 0.068521640 0.204031930 0.362782640 H3 H 0.164726150 0.299414670 0.363519820 H4 H 0.111368270 0.397729610 0.027043030 H5 H 0.020458220 0.069523290 0.460603740 H6 H 0.223054860 0.270412530 0.462099310 H7 H 0.110667630 0.477409360 -0.246431650 H8 H 0.148074270 0.010295330 -0.015067580 H9 H 0.102611020 -0.093853280 0.089412020 H10 H 0.198815720 0.001527650 0.090147520 H11 H 0.145457960 0.099843550 -0.246328300 H12 H 0.048150400 -0.172459760 0.238534480 H13 H 0.250747540 0.028430670 0.240028100 H14 H 0.138360470 0.235426780 -0.468501070 O1 O 0.003707680 -0.115069750 0.423266800 O2 O 0.269806440 0.148791930 0.425218530 O3 O 0.122189660 0.420663630 -0.505386190 N1 N 0.033154510 0.026810760 0.394165190 N2 N 0.222658770 0.214711230 0.395578730 N3 N 0.117542990 0.408341010 -0.267166930 N4 N 0.048068790 -0.103514510 0.274564570 N5 N 0.237573000 0.084385510 0.275978770 N6 N 0.132457170 0.278015280 -0.386767320 #END data_T2_00775 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 22.9936 _cell_length_b 49.8916 _cell_length_c 9.7509 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388643480 0.313753310 0.427413380 C2 C 0.383404230 0.283640300 0.400624100 C3 C 0.372405060 0.264037850 0.498806700 C4 C 0.369222070 0.237633660 0.453564140 C5 C 0.359946720 0.191868950 0.432689800 C6 C 0.448282680 0.322101450 0.372572130 C7 C 0.491855040 0.334843960 0.447167070 C8 C 0.543251530 0.340794190 0.378324960 C9 C 0.634697400 0.354743150 0.313895240 C10 C 0.343742000 0.327251420 0.334521090 C11 C 0.299398060 0.344315160 0.377127270 C12 C 0.262854490 0.354585590 0.276291830 C13 C 0.191997150 0.376506520 0.152816110 C14 C 0.402544230 0.301662680 0.172211030 C15 C 0.390967630 0.277061830 0.261768180 C16 C 0.387790000 0.250656300 0.216355350 C17 C 0.376803010 0.231039880 0.314385400 C18 C 0.455846200 0.315522920 0.233715360 C19 C 0.507240110 0.321462220 0.164712800 C20 C 0.550832650 0.334200390 0.239146010 C21 C 0.351305430 0.320672880 0.195664210 C22 C 0.314783170 0.330933490 0.094674600 C23 C 0.270435380 0.347991850 0.137113370 H1 H 0.382768930 0.318862210 0.535269910 H2 H 0.366558930 0.269120250 0.606042640 H3 H 0.486010860 0.339924520 0.554405870 H4 H 0.293556360 0.349393620 0.484369510 H5 H 0.351963870 0.211219770 0.623298820 H6 H 0.603496280 0.360333960 0.514538380 H7 H 0.198201080 0.380251710 0.367077400 H8 H 0.408419290 0.296551990 0.064356870 H9 H 0.393626270 0.245577290 0.109112230 H10 H 0.513078320 0.316381420 0.057472490 H11 H 0.320624080 0.325850700 -0.012562530 H12 H 0.373951770 0.192095070 0.219623680 H13 H 0.625484080 0.341209850 0.110862250 H14 H 0.220189780 0.361127450 -0.036598380 O1 O 0.352731190 0.168416840 0.459591690 O2 O 0.683099480 0.364271330 0.316737430 O3 O 0.150767990 0.390428840 0.123060520 N1 N 0.359140560 0.213661490 0.522301490 N2 N 0.594423710 0.353137320 0.420573630 N3 N 0.215329800 0.371774640 0.282636900 N4 N 0.370982560 0.203361500 0.304893130 N5 N 0.606265930 0.342837190 0.203165390 N6 N 0.227171860 0.361474500 0.065228380 #END data_T2_00776 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 19.2571 _cell_length_b 11.6147 _cell_length_c 15.6796 _cell_angle_alpha 90.0 _cell_angle_beta 45.117 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696419240 0.790672070 0.195884920 C2 C 0.689688040 0.918789730 0.179888770 C3 C 0.618251740 0.994895640 0.270715650 C4 C 0.624976750 1.108616260 0.237653530 C5 C 0.603248820 1.302080050 0.230721570 C6 C 0.696564950 0.726541430 0.110546610 C7 C 0.630902710 0.640964360 0.143054480 C8 C 0.643412200 0.592960020 0.051657350 C9 C 0.632367870 0.487949300 -0.062930820 C10 C 0.798130570 0.772423270 0.146475740 C11 C 0.817866770 0.725470290 0.209209520 C12 C 0.915793270 0.716108960 0.148050100 C13 C 1.062393470 0.682423960 0.089270140 C14 C 0.835510550 0.857556960 -0.024552580 C15 C 0.765367870 0.955181690 0.059948450 C16 C 0.772194480 1.068922000 0.026741160 C17 C 0.700832550 1.145092880 0.117434390 C18 C 0.772245160 0.762933650 -0.009394490 C19 C 0.784847010 0.714991730 -0.100922510 C20 C 0.719267960 0.629436680 -0.068562080 C21 C 0.873810910 0.808815590 0.026534600 C22 C 0.971810120 0.799497100 -0.034766170 C23 C 0.991648940 0.752585460 0.027831220 H1 H 0.637633750 0.762408160 0.289048620 H2 H 0.559810870 0.966785870 0.363346510 H3 H 0.572457030 0.612860580 0.235686630 H4 H 0.759415310 0.697373160 0.301843130 H5 H 0.506993080 1.208793750 0.392807050 H6 H 0.533657940 0.463446920 0.123965870 H7 H 0.927338250 0.641516500 0.263314320 H8 H 0.894292600 0.885827550 -0.117714470 H9 H 0.830649800 1.097024660 -0.065889590 H10 H 0.843297580 0.743100220 -0.193552020 H11 H 1.030255030 0.827611730 -0.127394590 H12 H 0.727005700 1.314591080 0.044122460 H13 H 0.753671800 0.569241930 -0.224719560 H14 H 1.147351110 0.747311560 -0.085371370 O1 O 0.570305120 1.398845410 0.260087950 O2 O 0.605335170 0.419872250 -0.093019390 O3 O 1.122405420 0.653769070 0.090010650 N1 N 0.567385590 1.204925460 0.303780080 N2 N 0.592318900 0.507750130 0.052312280 N3 N 0.960560730 0.674279660 0.182644260 N4 N 0.685878470 1.261904830 0.115988140 N5 N 0.710811400 0.564729970 -0.135479670 N6 N 1.079053520 0.731259600 -0.005147810 #END data_T2_00777 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 15.3504 _cell_length_b 15.3504 _cell_length_c 15.3504 _cell_angle_alpha 102.6535 _cell_angle_beta 102.6535 _cell_angle_gamma 102.6535 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224858230 0.991476590 0.270722880 C2 C 0.252629390 0.900676750 0.257408310 C3 C 0.268363020 0.852283860 0.177120550 C4 C 0.293180830 0.770663330 0.178924720 C5 C 0.335001030 0.634515030 0.146403420 C6 C 0.134395080 0.972344800 0.298825150 C7 C 0.050680000 0.984215980 0.253363170 C8 C -0.023966890 0.962882650 0.290008590 C9 C -0.165702390 0.938009020 0.321793490 C10 C 0.298618080 1.061015240 0.355839930 C11 C 0.353014690 1.147426440 0.358308590 C12 C 0.416517520 1.200646690 0.442892700 C13 C 0.529753380 1.313365560 0.563151430 C14 C 0.241026330 0.932395360 0.416806910 C15 C 0.261426480 0.868530760 0.336892890 C16 C 0.286257520 0.786894420 0.338802630 C17 C 0.301998440 0.738442600 0.258594080 C18 C 0.143192100 0.940198470 0.378310160 C19 C 0.068574750 0.918825720 0.415046860 C20 C -0.015149550 0.930661680 0.369678010 C21 C 0.307415260 1.028868940 0.435325020 C22 C 0.370909140 1.082036490 0.519991340 C23 C 0.425335140 1.168426090 0.522561920 H1 H 0.218025080 1.016442910 0.208982040 H2 H 0.261575970 0.877119320 0.115739430 H3 H 0.043890570 1.009044490 0.191977790 H4 H 0.346222160 1.172246860 0.296918160 H5 H 0.313591490 0.708909810 0.047544290 H6 H -0.144800730 0.986768580 0.208119940 H7 H 0.491896630 1.330389520 0.429072550 H8 H 0.247859350 0.907423250 0.478544200 H9 H 0.293058900 0.762076170 0.400194480 H10 H 0.075373750 0.894000650 0.476434520 H11 H 0.377704640 1.057203490 0.581374170 H12 H 0.339166050 0.615456260 0.278617840 H13 H -0.119226240 0.893316920 0.439194790 H14 H 0.517469780 1.236936790 0.660146780 O1 O 0.355661070 0.568226240 0.106446220 O2 O -0.246403250 0.933186060 0.317358430 O3 O 0.589862640 1.384502090 0.607560450 N1 N 0.313461830 0.706725660 0.112536270 N2 N -0.115315630 0.966617970 0.262728700 N3 N 0.480218050 1.288046610 0.469410430 N4 N 0.327235670 0.656394350 0.236986250 N5 N -0.101542060 0.916286050 0.387178360 N6 N 0.493991900 1.237714820 0.593860330 #END data_T2_00778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.5879 _cell_length_b 23.2319 _cell_length_c 16.4576 _cell_angle_alpha 90.0 _cell_angle_beta 28.0188 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196243770 0.633054050 0.913323130 C2 C 0.107018880 0.613648420 0.968015880 C3 C 0.020461820 0.572873810 1.094351270 C4 C -0.052440990 0.561162450 1.125278190 C5 C -0.192943570 0.526847830 1.223993020 C6 C 0.315062990 0.622506210 0.718354800 C7 C 0.403480670 0.589173960 0.634708250 C8 C 0.505592910 0.584913190 0.455608100 C9 C 0.688083500 0.564355780 0.166722040 C10 C 0.183273930 0.698389170 0.937514670 C11 C 0.160830550 0.728859860 1.038202650 C12 C 0.152044900 0.788415940 1.043493690 C13 C 0.129856780 0.885637860 1.094925790 C14 C 0.220563440 0.684783420 0.743552230 C15 C 0.120251370 0.641794500 0.875643260 C16 C 0.047378210 0.630126600 0.906453270 C17 C -0.039177830 0.589373990 1.032690930 C18 C 0.328295610 0.650652390 0.625981470 C19 C 0.430397150 0.646427310 0.446808490 C20 C 0.518856290 0.613124630 0.363020290 C21 C 0.196506400 0.726535430 0.845141500 C22 C 0.187747110 0.786112830 0.850303600 C23 C 0.165308040 0.816627440 0.950906650 H1 H 0.185963240 0.611190420 0.985074740 H2 H 0.010240820 0.551141950 1.165697390 H3 H 0.393256870 0.567438350 0.706055040 H4 H 0.150603870 0.707119790 1.109549700 H5 H -0.178265330 0.497096190 1.324841300 H6 H 0.628321050 0.531439760 0.356906060 H7 H 0.117240060 0.825566760 1.206701430 H8 H 0.230839300 0.706644310 0.671804320 H9 H 0.057595600 0.651869520 0.835119870 H10 H 0.440611830 0.668166540 0.375475650 H11 H 0.197959570 0.807847630 0.778970130 H12 H -0.139796820 0.578921030 1.056300390 H13 H 0.666791310 0.613265530 0.088363560 H14 H 0.155711140 0.907391770 0.938157270 O1 O -0.274196080 0.500108620 1.304071700 O2 O 0.785206410 0.545222440 0.032751310 O3 O 0.113921480 0.931536510 1.148916920 N1 N -0.145650540 0.523792370 1.239492750 N2 N 0.608813130 0.555910080 0.334101790 N3 N 0.130793990 0.831032130 1.128940570 N4 N -0.124932410 0.567861080 1.094864040 N5 N 0.629531130 0.599978480 0.189472940 N6 N 0.151511790 0.875100730 0.984311960 #END data_T2_00779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5278 _cell_length_b 12.4805 _cell_length_c 37.0542 _cell_angle_alpha 90.0 _cell_angle_beta 30.4235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810595150 0.607175830 0.144221680 C2 C 0.619535780 0.635688040 0.176641650 C3 C 0.607351410 0.720173360 0.155767200 C4 C 0.418738330 0.732757400 0.192077130 C5 C 0.147636880 0.787392330 0.234135300 C6 C 0.733086240 0.607701790 0.205909940 C7 C 0.816385030 0.668661710 0.209657520 C8 C 0.723289030 0.657703850 0.270591070 C9 C 0.628489580 0.668880610 0.358084810 C10 C 0.864553790 0.490620480 0.119676180 C11 C 1.058367170 0.453140850 0.050909110 C12 C 1.075806640 0.343722920 0.039309240 C13 C 1.185005410 0.173183860 -0.007064470 C14 C 0.496746570 0.479213540 0.245954550 C15 C 0.448770710 0.566063500 0.231994560 C16 C 0.259992190 0.578547920 0.268362440 C17 C 0.247576260 0.662970960 0.247558710 C18 C 0.562319890 0.538076910 0.261263300 C19 C 0.469021940 0.527034880 0.322253950 C20 C 0.552126340 0.587917490 0.326072910 C21 C 0.693787380 0.420995480 0.175029500 C22 C 0.711005960 0.311514890 0.163505000 C23 C 0.904645040 0.273936580 0.094790680 H1 H 0.943231350 0.661258590 0.101227390 H2 H 0.739248080 0.773935830 0.113012770 H3 H 0.948271110 0.722430570 0.166905700 H4 H 1.190241000 0.506917280 0.008160450 H5 H 0.438618330 0.867960880 0.150375240 H6 H 0.878854410 0.759454710 0.263847840 H7 H 1.388316580 0.305656980 -0.070444870 H8 H 0.364101500 0.425135600 0.288950280 H9 H 0.128121520 0.524767400 0.311107060 H10 H 0.337140880 0.473260640 0.365001150 H11 H 0.579112710 0.257748090 0.206255540 H12 H -0.057822050 0.665551940 0.311294600 H13 H 0.382416780 0.557044070 0.424766850 H14 H 0.891877220 0.103247570 0.090474970 O1 O 0.045186460 0.836832500 0.242041750 O2 O 0.623423650 0.694306870 0.391076610 O3 O 1.292557320 0.098278330 -0.047995500 N1 N 0.354029620 0.806808000 0.185186870 N2 N 0.765800430 0.705324420 0.291332260 N3 N 1.242361080 0.280846310 -0.021353550 N4 N 0.086660800 0.697795950 0.271853530 N5 N 0.498430600 0.596312870 0.377999190 N6 N 0.974991260 0.171834430 0.065313310 #END data_T2_00780 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 30.4903 _cell_length_b 9.9201 _cell_length_c 23.4027 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362623170 0.334156540 0.250000310 C2 C 0.390306120 0.370760070 0.302257350 C3 C 0.377885440 0.457214090 0.346210130 C4 C 0.407880160 0.477502130 0.390171830 C5 C 0.444724650 0.543860670 0.471301530 C6 C 0.390307020 0.370767190 0.197744100 C7 C 0.377889850 0.457244590 0.153797650 C8 C 0.407886470 0.477540890 0.109838960 C9 C 0.444730490 0.543898100 0.028708620 C10 C 0.358856490 0.180391740 0.250001450 C11 C 0.319994950 0.106794990 0.250019090 C12 C 0.323540740 -0.033019070 0.250040240 C13 C 0.311567610 -0.262159610 0.250082070 C14 C 0.438083030 0.216389850 0.250000260 C15 C 0.431363890 0.306682910 0.302257240 C16 C 0.461402430 0.326872810 0.346210040 C17 C 0.449033370 0.413275970 0.390171760 C18 C 0.431365070 0.306689820 0.197743980 C19 C 0.461407730 0.326902050 0.153797670 C20 C 0.449039810 0.413314950 0.109838810 C21 C 0.399914560 0.116314180 0.250001390 C22 C 0.403512390 -0.023546650 0.250019000 C23 C 0.364693840 -0.097245170 0.250040140 H1 H 0.330732330 0.383930950 0.250001770 H2 H 0.346174000 0.506688200 0.346209960 H3 H 0.346179800 0.506727180 0.153799520 H4 H 0.288286550 0.156287730 0.250023150 H5 H 0.381294340 0.614303940 0.452602190 H6 H 0.381297800 0.614327060 0.047404490 H7 H 0.259389500 -0.123605470 0.250085140 H8 H 0.469974860 0.166621360 0.250001580 H9 H 0.493109540 0.277372520 0.346210100 H10 H 0.493116220 0.277410110 0.153799690 H11 H 0.435222600 -0.073028480 0.250022890 H12 H 0.500655520 0.428022130 0.452602030 H13 H 0.500658720 0.428043250 0.047403330 H14 H 0.378750760 -0.309887400 0.250083730 O1 O 0.453708300 0.598239600 0.516104120 O2 O 0.453710760 0.598256840 -0.016099520 O3 O 0.293592780 -0.370964740 0.250115340 N1 N 0.406205700 0.555425020 0.439511200 N2 N 0.406211540 0.555461900 0.060499050 N3 N 0.292180870 -0.134785470 0.250064490 N4 N 0.470490310 0.455098530 0.439511080 N5 N 0.470496280 0.455136120 0.060499070 N6 N 0.356465620 -0.235111680 0.250064580 #END data_T2_00781 loop_ _symmetry_equiv_pos_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 17.7709 _cell_length_b 9.7173 _cell_length_c 14.4175 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476269750 0.489919830 0.952353480 C2 C 0.527975140 0.582380340 0.894806930 C3 C 0.520358100 0.610771290 0.800656620 C4 C 0.573447520 0.697857670 0.760864070 C5 C 0.644936730 0.832940220 0.663680210 C6 C 0.526904170 0.380131370 0.995785570 C7 C 0.518393500 0.238415030 0.986553770 C8 C 0.570584210 0.155361340 1.031707490 C9 C 0.640405850 -0.023547460 1.091301890 C10 C 0.447773570 0.578669560 1.032635370 C11 C 0.372727960 0.603938130 1.054364750 C12 C 0.358367930 0.687918100 1.130480840 C13 C 0.305364700 0.817291530 1.247215690 C14 C 0.584262780 0.594343320 1.049103190 C15 C 0.586734170 0.639197210 0.947448690 C16 C 0.639881900 0.726344530 0.907736770 C17 C 0.632343150 0.754806740 0.813628190 C18 C 0.585663660 0.436948490 1.048427600 C19 C 0.637918600 0.353989630 1.093634900 C20 C 0.629480120 0.212310200 1.084471640 C21 C 0.506533060 0.635486920 1.085277440 C22 C 0.492252470 0.719511780 1.161445300 C23 C 0.417263400 0.744867040 1.183244900 H1 H 0.430630310 0.445788880 0.911461690 H2 H 0.474972460 0.566897420 0.760007240 H3 H 0.473011430 0.194540770 0.945898530 H4 H 0.327350100 0.560062860 1.013702740 H5 H 0.549835470 0.725781200 0.615642510 H6 H 0.545682680 -0.058335110 1.007139000 H7 H 0.238958390 0.711471890 1.149859220 H8 H 0.629904730 0.638476630 1.089989570 H9 H 0.685256600 0.770231590 0.948398260 H10 H 0.683296820 0.397876220 1.134290650 H11 H 0.537634980 0.763396840 1.202094640 H12 H 0.720657020 0.890956690 0.768679850 H13 H 0.716503500 0.106839500 1.160178270 H14 H 0.409780050 0.876645040 1.302897890 O1 O 0.668153300 0.891813010 0.595443140 O2 O 0.662693470 -0.138071460 1.109657100 O3 O 0.259832920 0.873030990 1.297101790 N1 N 0.582457690 0.746693500 0.670894200 N2 N 0.578579760 0.013242270 1.037083600 N3 N 0.291675660 0.733269500 1.170598600 N4 N 0.674457360 0.835652520 0.753316050 N5 N 0.670579790 0.102201190 1.119505010 N6 N 0.383675650 0.822228830 1.253020170 #END data_T2_00782 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 62.5669 _cell_length_b 7.2581 _cell_length_c 23.7197 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581941410 0.236168160 0.632908230 C2 C 0.570903700 0.171368050 0.578888820 C3 C 0.565777580 0.281168780 0.532724660 C4 C 0.555717150 0.195752430 0.487419330 C5 C 0.539299110 0.123347500 0.403429590 C6 C 0.567042890 0.183488350 0.681434390 C7 C 0.558666700 0.303488620 0.721513780 C8 C 0.545357770 0.228266530 0.762473410 C9 C 0.522947770 0.174674110 0.837689460 C10 C 0.601881470 0.116110330 0.639457340 C11 C 0.622799560 0.179453060 0.644217080 C12 C 0.638791900 0.047561520 0.649843440 C13 C 0.670460020 -0.110620380 0.659845330 C14 C 0.573168840 -0.111179890 0.634453950 C15 C 0.566130580 -0.017624430 0.579729920 C16 C 0.556068350 -0.103267050 0.534435450 C17 C 0.550932940 0.006320570 0.488262350 C18 C 0.562269690 -0.005505270 0.682275510 C19 C 0.548957360 -0.080951210 0.723224480 C20 C 0.540573480 0.038834380 0.763316500 C21 C 0.597108290 -0.072883490 0.640298400 C22 C 0.613090240 -0.204984550 0.645927870 C23 C 0.634007700 -0.141869960 0.650686480 H1 H 0.585648450 0.382967540 0.632253420 H2 H 0.569466190 0.427125040 0.532075950 H3 H 0.562353920 0.449447390 0.720862650 H4 H 0.626485110 0.325414980 0.643563330 H5 H 0.549470240 0.392919570 0.421662880 H6 H 0.534502380 0.439906070 0.819232170 H7 H 0.669547990 0.178721360 0.656402190 H8 H 0.569460870 -0.257977680 0.635105740 H9 H 0.552384280 -0.249231740 0.535085540 H10 H 0.545271900 -0.226913450 0.723872220 H11 H 0.609403090 -0.350943860 0.646573280 H12 H 0.535593980 -0.156510200 0.424107930 H13 H 0.520626400 -0.109524460 0.821678300 H14 H 0.655671680 -0.370708640 0.658848490 O1 O 0.531553590 0.135668110 0.356814850 O2 O 0.511896410 0.197377710 0.878999650 O3 O 0.689269520 -0.145670250 0.665125970 N1 N 0.548534060 0.262554550 0.435848030 N2 N 0.534530810 0.306509290 0.807723980 N3 N 0.660849140 0.062204640 0.655433740 N4 N 0.541060730 -0.033353250 0.437164920 N5 N 0.527057350 0.010601580 0.809040710 N6 N 0.653375740 -0.233703460 0.656750420 #END data_T2_00783 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 21.5 _cell_length_b 21.5 _cell_length_c 24.1464 _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 0.247723550 0.613853380 0.140812610 C2 C 0.244995080 0.542875230 0.137177660 C3 C 0.295879150 0.502865070 0.136625100 C4 C 0.283581730 0.439460980 0.133112250 C5 C 0.288472400 0.332652030 0.127909290 C6 C 0.212442680 0.638322380 0.090297290 C7 C 0.235951010 0.678582850 0.050309700 C8 C 0.196268740 0.695471370 0.007358000 C9 C 0.150619330 0.736849610 -0.070623220 C10 C 0.208851320 0.631916640 0.191375500 C11 C 0.229347170 0.666768520 0.236388660 C12 C 0.186654050 0.678242260 0.278459790 C13 C 0.135448760 0.709623690 0.357397180 C14 C 0.135299710 0.572253840 0.135555580 C15 C 0.183825100 0.520240990 0.134317350 C16 C 0.171451340 0.456823850 0.130806820 C17 C 0.222269550 0.416774100 0.130245320 C18 C 0.151272340 0.615687950 0.087436870 C19 C 0.111521930 0.632541030 0.044491360 C20 C 0.134956440 0.672784420 0.004490880 C21 C 0.147680940 0.609282170 0.188515170 C22 C 0.104918770 0.620727010 0.230570230 C23 C 0.125341990 0.655555450 0.275592900 H1 H 0.295237640 0.631432490 0.143033760 H2 H 0.343119790 0.520348790 0.138839430 H3 H 0.283193170 0.696062870 0.052521480 H4 H 0.276591100 0.684244370 0.238597290 H5 H 0.369194330 0.387556590 0.132936250 H6 H 0.242987510 0.757605470 -0.048817440 H7 H 0.229104260 0.732665080 0.343035700 H8 H 0.087787100 0.554670910 0.133333260 H9 H 0.124207930 0.439345910 0.128603120 H10 H 0.064280010 0.615059480 0.042285140 H11 H 0.057678460 0.603241540 0.228360710 H12 H 0.191364020 0.321755210 0.124620860 H13 H 0.065156590 0.691805390 -0.057132500 H14 H 0.051273420 0.666864800 0.334719730 O1 O 0.308102440 0.279932790 0.125827790 O2 O 0.142335660 0.765973310 -0.112889820 O3 O 0.124103740 0.733208370 0.401785060 N1 N 0.322429390 0.387782030 0.131630870 N2 N 0.204380100 0.733913450 -0.038383410 N3 N 0.191388440 0.710601200 0.328140170 N4 N 0.226654840 0.352343320 0.127152510 N5 N 0.108605630 0.698474430 -0.042862010 N6 N 0.095613870 0.675162150 0.323661730 #END data_T2_00784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.6291 _cell_length_b 12.4314 _cell_length_c 13.6698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346006980 0.432652700 0.323257490 C2 C 0.302261740 0.425891980 0.387214920 C3 C 0.256739440 0.446947750 0.357052910 C4 C 0.221585310 0.436202390 0.426631240 C5 C 0.152175620 0.430277640 0.511506210 C6 C 0.379021370 0.511164720 0.374673570 C7 C 0.398053950 0.603951120 0.333968340 C8 C 0.427472530 0.664942350 0.392998750 C9 C 0.477236420 0.791396700 0.458399950 C10 C 0.369366340 0.322180860 0.329226510 C11 C 0.380262780 0.256043460 0.250311430 C12 C 0.401539100 0.158070030 0.271122980 C13 C 0.436273160 -0.008861680 0.265988770 C14 C 0.364472390 0.376051780 0.500705270 C15 C 0.312308860 0.395095280 0.483764370 C16 C 0.277176520 0.384303200 0.553447450 C17 C 0.231655790 0.405334040 0.523405150 C18 C 0.389068540 0.480367990 0.471223700 C19 C 0.418491160 0.541305910 0.530364980 C20 C 0.437543030 0.634074270 0.489772950 C21 C 0.379413500 0.291383940 0.425776690 C22 C 0.400699920 0.193398830 0.446707000 C23 C 0.411609560 0.127201680 0.367896670 H1 H 0.338201490 0.456574960 0.248264330 H2 H 0.248982130 0.470722340 0.282483310 H3 H 0.390293870 0.627730580 0.259401280 H4 H 0.372499560 0.279828930 0.175747320 H5 H 0.154730260 0.472850290 0.362753870 H6 H 0.452327960 0.803449400 0.314131510 H7 H 0.414814330 0.070812310 0.137984520 H8 H 0.372274950 0.352131810 0.575700380 H9 H 0.284937870 0.360508580 0.628009910 H10 H 0.426249800 0.517516100 0.604929960 H11 H 0.408455660 0.169615260 0.521275030 H12 H 0.183938640 0.383319650 0.643437900 H13 H 0.481537390 0.713918060 0.594815030 H14 H 0.444023670 -0.018717380 0.418668600 O1 O 0.111064690 0.435528740 0.531656110 O2 O 0.501943960 0.869741390 0.467790050 O3 O 0.452666390 -0.092531850 0.236434270 N1 N 0.173483130 0.450650760 0.421620730 N2 N 0.451846530 0.759896920 0.376144820 N3 N 0.416770270 0.074617460 0.211378120 N4 N 0.189214040 0.402431860 0.572789330 N5 N 0.467577240 0.711678490 0.527313730 N6 N 0.432500970 0.026398640 0.362547080 #END data_T2_00785 loop_ _symmetry_equiv_pos_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 11.5785 _cell_length_b 26.7806 _cell_length_c 7.3451 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268609620 0.625139690 0.348061540 C2 C 0.394143490 0.640440090 0.314886660 C3 C 0.466402080 0.663890690 0.439861010 C4 C 0.578267260 0.674757140 0.383221240 C5 C 0.767434510 0.700317580 0.357968500 C6 C 0.197483780 0.650566050 0.199039790 C7 C 0.104347710 0.682539890 0.226578570 C8 C 0.050776650 0.701925790 0.072480620 C9 C -0.065378390 0.743202180 -0.132625280 C10 C 0.262367020 0.569084240 0.309287500 C11 C 0.223833070 0.532543120 0.429552190 C12 C 0.224886930 0.483397860 0.368209330 C13 C 0.209553800 0.398193710 0.334294320 C14 C 0.339041600 0.602734220 0.024921920 C15 C 0.432465440 0.628249180 0.139066030 C16 C 0.544354280 0.639092840 0.082218510 C17 C 0.616678360 0.662537870 0.206991900 C18 C 0.235805980 0.638375150 0.023217970 C19 C 0.182300950 0.657741810 -0.131067600 C20 C 0.089187750 0.689706650 -0.103749270 C21 C 0.300689350 0.556893260 0.133465660 C22 C 0.301785710 0.507745260 0.071907860 C23 C 0.263297910 0.471178590 0.191980400 H1 H 0.238846410 0.634609930 0.484629720 H2 H 0.436802920 0.673300540 0.575652150 H3 H 0.074753880 0.691952960 0.362369640 H4 H 0.194245090 0.541960030 0.565343020 H5 H 0.672556190 0.710737930 0.599048430 H6 H -0.089893350 0.749994680 0.149908730 H7 H 0.161834480 0.434143510 0.577384270 H8 H 0.368811090 0.593266090 -0.111644810 H9 H 0.573948620 0.629672490 -0.053565560 H10 H 0.211900480 0.648324620 -0.266851780 H11 H 0.331390560 0.498331950 -0.063877170 H12 H 0.783964240 0.675297200 0.087911280 H13 H 0.021512530 0.714553270 -0.361229270 H14 H 0.273240240 0.398702880 0.066245320 O1 O 0.861293090 0.717806710 0.392682940 O2 O -0.140142320 0.769362910 -0.197232610 O3 O 0.190499690 0.354514160 0.364235640 N1 N 0.670832770 0.697446250 0.470981920 N2 N -0.042341360 0.734172200 0.050863060 N3 N 0.193085870 0.438733050 0.450695460 N4 N 0.730833960 0.678358770 0.195697560 N5 N 0.017660230 0.715085000 -0.224421490 N6 N 0.253087600 0.419645670 0.175410830 #END data_T2_00786 loop_ _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 21.1192 _cell_length_b 10.2898 _cell_length_c 12.288 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.656728580 0.205846900 0.844859220 C2 C 0.655381180 0.057213770 0.844846290 C3 C 0.705428540 -0.024111130 0.872987290 C4 C 0.694663660 -0.157343910 0.867710880 C5 C 0.701352200 -0.380585720 0.872541300 C6 C 0.638149350 0.247953630 0.729820350 C7 C 0.673708260 0.327038880 0.661208670 C8 C 0.648447190 0.354261080 0.559165480 C9 C 0.628379720 0.427154790 0.385422860 C10 C 0.602651900 0.249255240 0.919273000 C11 C 0.608367120 0.329390020 1.009985910 C12 C 0.553256970 0.357652190 1.067310460 C13 C 0.478100830 0.432458500 1.187698570 C14 C 0.548517180 0.113541210 0.785413590 C15 C 0.596503200 0.006990380 0.812501920 C16 C 0.585662930 -0.126272520 0.807194510 C17 C 0.635648800 -0.207684120 0.835291370 C18 C 0.579271030 0.197729840 0.697475620 C19 C 0.553941420 0.224876150 0.595415250 C20 C 0.589432250 0.303920740 0.526745580 C21 C 0.543773510 0.199031370 0.886928420 C22 C 0.488600990 0.227227970 0.944192630 C23 C 0.494242200 0.307312170 1.034891060 H1 H 0.702462560 0.244853590 0.869981960 H2 H 0.750897410 0.014684000 0.897976020 H3 H 0.719179430 0.365825970 0.686193770 H4 H 0.653841030 0.368168040 1.034966440 H5 H 0.778592780 -0.261928310 0.914707550 H6 H 0.711783280 0.477570940 0.468754130 H7 H 0.574208150 0.482395350 1.203242750 H8 H 0.502785040 0.074526450 0.760289790 H9 H 0.540187980 -0.165054170 0.782223810 H10 H 0.508468730 0.186086680 0.570440920 H11 H 0.443130910 0.188429900 0.919213290 H12 H 0.607425610 -0.407935760 0.820677560 H13 H 0.540615420 0.331566230 0.374724300 H14 H 0.403040630 0.336390100 1.109211270 O1 O 0.721340700 -0.489967470 0.884160640 O2 O 0.633587200 0.481328400 0.298435710 O3 O 0.452893580 0.487649950 1.263143300 N1 N 0.733258850 -0.263647730 0.889626760 N2 N 0.670770340 0.428054170 0.472482030 N3 N 0.542082380 0.432599810 1.159488310 N4 N 0.641072860 -0.342283100 0.838984920 N5 N 0.578584510 0.349418120 0.421839780 N6 N 0.449896390 0.353963720 1.108846340 #END data_T2_00787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.9979 _cell_length_b 21.5065 _cell_length_c 12.558 _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 0.204306560 0.812664090 0.582904200 C2 C 0.265373880 0.850138090 0.565802740 C3 C 0.327239390 0.828037830 0.578029240 C4 C 0.376628300 0.869637270 0.558611310 C5 C 0.473232610 0.918606930 0.536611020 C6 C 0.165420640 0.848390150 0.665770470 C7 C 0.143226450 0.824822610 0.762085770 C8 C 0.108531640 0.864953070 0.826766250 C9 C 0.049952290 0.911207150 0.959960070 C10 C 0.166924640 0.816960770 0.478612930 C11 C 0.146018360 0.766967170 0.417536610 C12 C 0.112617270 0.780665020 0.324784180 C13 C 0.056428980 0.778135720 0.167418410 C14 C 0.182081860 0.925993150 0.526586310 C15 C 0.253281270 0.911800520 0.535160050 C16 C 0.302641590 0.953467460 0.515697970 C17 C 0.364507620 0.931443050 0.527897330 C18 C 0.153327990 0.910053000 0.635127750 C19 C 0.118628520 0.950253570 0.699753820 C20 C 0.096410950 0.926759030 0.796052530 C21 C 0.154832010 0.878623660 0.447970020 C22 C 0.121420520 0.892397460 0.355205230 C23 C 0.100496580 0.842470660 0.294070210 H1 H 0.213701470 0.764768740 0.606706490 H2 H 0.336575010 0.780413170 0.601685550 H3 H 0.152566160 0.777199400 0.785746250 H4 H 0.155362750 0.719345680 0.441202310 H5 H 0.467146770 0.824811550 0.582682880 H6 H 0.079627090 0.818035040 0.970254620 H7 H 0.085572580 0.696210760 0.244679660 H8 H 0.172691130 0.973889550 0.502785640 H9 H 0.293299210 1.001087690 0.492022900 H10 H 0.109290140 0.997875240 0.676082890 H11 H 0.112086510 0.940020930 0.331539800 H12 H 0.431991960 1.004073620 0.493599960 H13 H 0.044470800 0.997296860 0.881171230 H14 H 0.050416520 0.875472960 0.155597900 O1 O 0.529927390 0.928584010 0.532942080 O2 O 0.020939470 0.919681320 1.041985580 O3 O 0.028756380 0.759673810 0.088986810 N1 N 0.442467250 0.863252570 0.563193580 N2 N 0.079994580 0.856916670 0.925729830 N3 N 0.085538650 0.742964280 0.247058700 N4 N 0.423533730 0.959798150 0.515215840 N5 N 0.061061380 0.953462400 0.877752490 N6 N 0.066605410 0.839510060 0.199080980 #END data_T2_00788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3089 _cell_length_b 20.1147 _cell_length_c 12.5577 _cell_angle_alpha 90.0 _cell_angle_beta 86.6392 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350925880 0.952504180 0.266757920 C2 C 0.283333950 0.954386760 0.161563370 C3 C 0.271617810 1.009784590 0.096422820 C4 C 0.206308650 1.001242120 0.003538940 C5 C 0.109144750 1.013397590 -0.155770880 C6 C 0.249664850 0.927085210 0.350967830 C7 C 0.209614890 0.959525490 0.445123230 C8 C 0.115978070 0.928015760 0.511572980 C9 C -0.033446350 0.897781780 0.646319200 C10 C 0.454613090 0.898230810 0.254002290 C11 C 0.586897790 0.906415400 0.266581500 C12 C 0.665637540 0.850646450 0.251426340 C13 C 0.834349930 0.775640710 0.235557070 C14 C 0.255607970 0.838726020 0.217424440 C15 C 0.231471530 0.892479880 0.134721110 C16 C 0.166122590 0.883857850 0.041821860 C17 C 0.154325710 0.939191340 -0.023365800 C18 C 0.197801890 0.865177980 0.324125420 C19 C 0.104118490 0.833597480 0.390521490 C20 C 0.063994650 0.865964880 0.484668320 C21 C 0.402750270 0.836323510 0.227159730 C22 C 0.481401780 0.780488100 0.211980260 C23 C 0.613654780 0.788595760 0.224521680 H1 H 0.391207210 1.000590920 0.287605020 H2 H 0.311684590 1.057592770 0.117153630 H3 H 0.249673950 1.007336110 0.465850440 H4 H 0.626947590 0.954228890 0.287304890 H5 H 0.200936250 1.093430950 -0.083135090 H6 H 0.070403960 0.987581210 0.651185310 H7 H 0.864862340 0.875767410 0.275108630 H8 H 0.215321690 0.790641330 0.196572380 H9 H 0.126081650 0.836043780 0.021090940 H10 H 0.064069930 0.785785780 0.369787100 H11 H 0.441343750 0.732679130 0.191242580 H12 H 0.050164160 0.913458370 -0.161169940 H13 H -0.080366640 0.807607850 0.573152220 H14 H 0.714089710 0.695794360 0.197076030 O1 O 0.069841250 1.037243390 -0.236318300 O2 O -0.101592530 0.898212910 0.728168690 O3 O 0.941874680 0.751355760 0.234203870 N1 N 0.177647040 1.044938520 -0.077603670 N2 N 0.055535070 0.945932580 0.609262050 N3 N 0.798649950 0.841339530 0.257520100 N4 N 0.096445590 0.948010180 -0.119631000 N5 N -0.025667150 0.849004390 0.567234460 N6 N 0.717448020 0.744411200 0.215492330 #END data_T2_00789 loop_ _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 14.1019 _cell_length_b 23.5712 _cell_length_c 14.7904 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070953490 0.422462450 0.704646480 C2 C 0.098021240 0.410719880 0.803034470 C3 C 0.189849070 0.406919080 0.836980680 C4 C 0.199626640 0.395915360 0.928919680 C5 C 0.253499450 0.378738970 1.073285150 C6 C 0.007888140 0.373006500 0.675168530 C7 C 0.023915260 0.337479950 0.601577930 C8 C -0.042130860 0.294748850 0.585952790 C9 C -0.128195680 0.219026570 0.531800560 C10 C 0.007100430 0.474913600 0.706278650 C11 C 0.022485830 0.525082560 0.658876670 C12 C -0.044196560 0.568068800 0.669452530 C13 C -0.131432870 0.650546530 0.663661120 C14 C -0.075056790 0.409659450 0.807802340 C15 C 0.018576800 0.403753810 0.859161550 C16 C 0.028248650 0.392749110 0.951150820 C17 C 0.119997530 0.388933120 0.985177290 C18 C -0.071556780 0.366040310 0.731296000 C19 C -0.137686740 0.323309840 0.715749430 C20 C -0.121760130 0.287766430 0.642210480 C21 C -0.072344520 0.467947480 0.762406210 C22 C -0.139115320 0.510912410 0.773047440 C23 C -0.123825540 0.561086610 0.725709990 H1 H 0.132663300 0.427872520 0.661052340 H2 H 0.251201300 0.412304710 0.793630670 H3 H 0.085271290 0.342862620 0.558231870 H4 H 0.083846230 0.530461620 0.615534970 H5 H 0.347383810 0.392019470 0.964908730 H6 H -0.002064080 0.245806260 0.469172850 H7 H -0.005013210 0.640861690 0.589909860 H8 H -0.136762780 0.404247800 0.851400910 H9 H -0.033109980 0.387374850 0.994496190 H10 H -0.199041660 0.317932640 0.759098650 H11 H -0.200466240 0.505531470 0.816400720 H12 H 0.116426930 0.371768010 1.128078930 H13 H -0.233022400 0.225555250 0.632341570 H14 H -0.235971340 0.620609750 0.753078620 O1 O 0.305236640 0.371181660 1.137474960 O2 O -0.153746100 0.179144770 0.486352510 O3 O -0.157612230 0.698024900 0.644941940 N1 N 0.278978730 0.389560600 0.983796580 N2 N -0.047882790 0.252789590 0.520099930 N3 N -0.050656800 0.622310100 0.633012790 N4 N 0.154591630 0.378653810 1.071675450 N5 N -0.172269660 0.241882510 0.607979140 N6 N -0.175043780 0.611403200 0.720892110 #END data_T2_00790 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 32.5529 _cell_length_b 32.5529 _cell_length_c 32.5529 _cell_angle_alpha 119.4773 _cell_angle_beta 119.4773 _cell_angle_gamma 119.4773 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.825841910 0.689478710 0.349762030 C2 C 0.872119620 0.784658050 0.433063310 C3 C 0.741871380 0.695125140 0.329401700 C4 C 0.812605760 0.807065710 0.432142760 C5 C 0.855408820 0.925710890 0.531646400 C6 C 0.950759810 0.800819500 0.428459200 C7 C 0.886651410 0.724884380 0.320924200 C8 C 1.023543950 0.850424600 0.419794960 C9 C 1.188438300 0.994157550 0.512151850 C10 C 0.899189310 0.728081090 0.438899080 C11 C 0.791701460 0.590982500 0.340144490 C12 C 0.885198540 0.655342520 0.447796080 C13 C 0.970000890 0.686162300 0.556359620 C14 C 1.183445720 1.047934810 0.717001240 C15 C 1.066692260 0.979694320 0.632878550 C16 C 1.137657970 1.091854960 0.735852480 C17 C 1.007630700 1.002555390 0.632422520 C18 C 1.145333730 0.995857100 0.628275700 C19 C 1.282442090 1.121618390 0.727379260 C20 C 1.218569390 1.045914830 0.620075140 C21 C 1.093763290 0.923118770 0.638715730 C22 C 1.187490000 0.987714380 0.746597250 C23 C 1.080223090 0.850831770 0.648075410 H1 H 0.674708130 0.537986410 0.194556880 H2 H 0.591600610 0.544492490 0.175083240 H3 H 0.736379640 0.574254300 0.166605470 H4 H 0.641428570 0.440355400 0.185825270 H5 H 0.585192610 0.637393220 0.241346550 H6 H 0.890083150 0.700052780 0.223499420 H7 H 0.690094980 0.418086060 0.263972060 H8 H 1.334577790 1.199428680 0.872206260 H9 H 1.287927150 1.242478720 0.890172060 H10 H 1.432710320 1.272244700 0.881698560 H11 H 1.337757620 1.138343980 0.900916350 H12 H 1.150844690 1.204393350 0.822239740 H13 H 1.455736150 1.267052690 0.804392950 H14 H 1.255748430 0.985086800 0.844865630 O1 O 0.825196570 0.937252800 0.531295230 O2 O 1.225652010 1.019548320 0.507854910 O3 O 0.962975090 0.649203360 0.561012670 N1 N 0.724523490 0.764831590 0.375469880 N2 N 1.009711970 0.823447280 0.358775720 N3 N 0.822660320 0.559703720 0.396631960 N4 N 1.029168130 1.070202160 0.688322960 N5 N 1.314356720 1.128818220 0.671628910 N6 N 1.127305240 0.865074820 0.709485460 #END data_T2_00791 loop_ _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 17.6997 _cell_length_b 20.236 _cell_length_c 12.706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863778640 0.146885860 0.016220470 C2 C 0.829172840 0.131211240 -0.091234870 C3 C 0.849641190 0.079097970 -0.156782590 C4 C 0.811195450 0.073224990 -0.251820980 C5 C 0.765971760 0.042203240 -0.414365770 C6 C 0.892348830 0.218105440 0.009555750 C7 C 0.965956170 0.239075550 0.028764200 C8 C 0.980656630 0.306302280 0.018511870 C9 C 1.033511420 0.410184900 0.012456140 C10 C 0.798122880 0.147603230 0.094499420 C11 C 0.792486910 0.109272760 0.185107490 C12 C 0.727922970 0.117180180 0.246266030 C13 C 0.634486070 0.111581070 0.372001670 C14 C 0.758952650 0.229165230 -0.036204960 C15 C 0.772136890 0.175979570 -0.119759380 C16 C 0.733622460 0.170162650 -0.214805530 C17 C 0.754026880 0.118097360 -0.280411820 C18 C 0.835312600 0.262874090 -0.018969080 C19 C 0.849936200 0.330141100 -0.029259520 C20 C 0.923488090 0.351174870 -0.010079210 C21 C 0.741086520 0.192371850 0.065974610 C22 C 0.676467720 0.200337930 0.127084060 C23 C 0.670754490 0.162052450 0.217675310 H1 H 0.908081050 0.112111640 0.038373280 H2 H 0.893686330 0.044521330 -0.134743220 H3 H 1.010002870 0.204498420 0.050795580 H4 H 0.836535670 0.074695210 0.207129600 H5 H 0.852712660 -0.010549620 -0.338732600 H6 H 1.097643920 0.326339200 0.052034610 H7 H 0.732332510 0.052958360 0.381176130 H8 H 0.714650510 0.263937990 -0.058364680 H9 H 0.689568780 0.204735660 -0.236826200 H10 H 0.805884060 0.364713660 -0.051288030 H11 H 0.632417740 0.234910400 0.105046540 H12 H 0.686900480 0.119598620 -0.421658040 H13 H 0.931831640 0.456488060 -0.030888540 H14 H 0.566520980 0.183107740 0.298251840 O1 O 0.756782760 0.012681950 -0.496233870 O2 O 1.078481370 0.455164050 0.017025390 O3 O 0.598666030 0.096090820 0.449321400 N1 N 0.817138470 0.028101580 -0.333934930 N2 N 1.046246230 0.343221480 0.031568330 N3 N 0.704552140 0.087521400 0.339458210 N4 N 0.727836540 0.098195840 -0.378596070 N5 N 0.956944430 0.413315770 -0.013093500 N6 N 0.615250110 0.157615640 0.294796520 #END data_T2_00792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3901 _cell_length_b 22.4951 _cell_length_c 12.5462 _cell_angle_alpha 90.0 _cell_angle_beta 137.762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133486310 0.393272060 0.192208230 C2 C 0.153013470 0.326679940 0.228931870 C3 C 0.071240530 0.282197560 0.133201950 C4 C 0.106141960 0.224016900 0.187883990 C5 C 0.119608490 0.122615790 0.223150240 C6 C 0.168562080 0.423498420 0.332417580 C7 C 0.099860380 0.460440300 0.323729890 C8 C 0.147842540 0.483706070 0.465471510 C9 C 0.185453040 0.532620990 0.661397830 C10 C 0.220858830 0.412988160 0.198273410 C11 C 0.196126890 0.441069960 0.076769620 C12 C 0.288087070 0.455468510 0.105662280 C13 C 0.406862660 0.488014840 0.093313070 C14 C 0.341092660 0.368922800 0.459823410 C15 C 0.265972360 0.313431590 0.374541560 C16 C 0.301013880 0.255248490 0.429391420 C17 C 0.219363460 0.210737720 0.333832140 C18 C 0.281521650 0.410249950 0.478028310 C19 C 0.329636110 0.433490830 0.619922410 C20 C 0.261064200 0.470426860 0.611420210 C21 C 0.333818490 0.399739640 0.343884120 C22 C 0.425901290 0.414120690 0.372960660 C23 C 0.401308360 0.442189380 0.251610090 H1 H 0.045745150 0.403560790 0.079106820 H2 H -0.015994380 0.292432240 0.020740870 H3 H 0.012622490 0.470671400 0.211270450 H4 H 0.108885420 0.451297030 -0.035687700 H5 H -0.034641200 0.163714990 0.020186290 H6 H 0.025643520 0.539080580 0.421400850 H7 H 0.228338040 0.498228650 -0.098687770 H8 H 0.428831530 0.358630330 0.572924630 H9 H 0.388257070 0.245019120 0.541841290 H10 H 0.416876360 0.423257980 0.732373950 H11 H 0.513138150 0.403884080 0.485414840 H12 H 0.293747350 0.125199800 0.443495690 H13 H 0.354032990 0.500566700 0.844710640 H14 H 0.556727020 0.459714630 0.324623210 O1 O 0.095783000 0.070285330 0.202326650 O2 O 0.174967730 0.563308820 0.729293230 O3 O 0.441191010 0.509645110 0.046185360 N1 N 0.048088050 0.170121910 0.123929000 N2 N 0.104472230 0.521226760 0.499222230 N3 N 0.294071200 0.483031410 0.012759310 N4 N 0.224949160 0.149378790 0.351911700 N5 N 0.281333160 0.500483360 0.727205250 N6 N 0.470932390 0.462287970 0.240742310 #END data_T2_00793 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2103 _cell_length_b 27.6503 _cell_length_c 9.7577 _cell_angle_alpha 90.0 _cell_angle_beta 125.8303 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097256130 0.667206400 0.261751310 C2 C 0.181824360 0.633405700 0.413368370 C3 C 0.319635630 0.637665930 0.539811090 C4 C 0.378217350 0.603095570 0.667565550 C5 C 0.520941500 0.556238300 0.902768780 C6 C 0.030747770 0.635196390 0.104424530 C7 C 0.041509780 0.640958040 -0.028966120 C8 C -0.026998750 0.607892600 -0.161106750 C9 C -0.118833850 0.563818560 -0.405547740 C10 C -0.017245990 0.685783590 0.269033220 C11 C -0.046803790 0.734079970 0.274123130 C12 C -0.155632550 0.743559290 0.280511500 C13 C -0.321877180 0.778005070 0.291748380 C14 C -0.043761910 0.598129430 0.264040410 C15 C 0.105096060 0.595820910 0.414613660 C16 C 0.163560370 0.561213390 0.542344530 C17 C 0.301310700 0.565423390 0.668813840 C18 C -0.045980900 0.597611280 0.105669770 C19 C -0.114566890 0.564504660 -0.026432340 C20 C -0.103905440 0.570220260 -0.159858700 C21 C -0.093974730 0.648198510 0.270278670 C22 C -0.202879620 0.657626980 0.276656560 C23 C -0.232539090 0.705887230 0.281759760 H1 H 0.156858180 0.696399320 0.260787940 H2 H 0.378884600 0.666696590 0.538849320 H3 H 0.100767200 0.669986350 -0.029922320 H4 H 0.012463400 0.763105540 0.273172820 H5 H 0.590711750 0.617329530 0.846890850 H6 H 0.004984590 0.624272370 -0.350883830 H7 H -0.180873840 0.820356180 0.287529280 H8 H -0.103356100 0.568934860 0.265011680 H9 H 0.104294260 0.532189830 0.543307360 H10 H -0.173824740 0.535478800 -0.025464120 H11 H -0.262128240 0.628598330 0.277629770 H12 H 0.367651340 0.508064750 0.850511570 H13 H -0.218078620 0.515008070 -0.347266000 H14 H -0.403936230 0.711091340 0.291146230 O1 O 0.620993520 0.540764130 1.032311320 O2 O -0.148333630 0.549886630 -0.540895460 O3 O -0.392433270 0.807428680 0.297639090 N1 N 0.510006400 0.596645280 0.809875560 N2 N -0.037858770 0.603135260 -0.310494770 N3 N -0.211733040 0.786548530 0.286610890 N4 N 0.389871990 0.537798360 0.811825460 N5 N -0.157992560 0.544288090 -0.308544510 N6 N -0.331867050 0.727701390 0.288561390 #END data_T2_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 15.8537 _cell_length_b 12.3797 _cell_length_c 14.2752 _cell_angle_alpha 90.0 _cell_angle_beta 59.0292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.710033180 0.728374240 0.680709070 C2 C 0.754923430 0.615528570 0.663908510 C3 C 0.780828180 0.547978210 0.575176850 C4 C 0.820840190 0.447928990 0.575061940 C5 C 0.888510820 0.277449940 0.536167640 C6 C 0.613703510 0.725602590 0.791103430 C7 C 0.520828820 0.750616210 0.809349860 C8 C 0.442040030 0.743162560 0.916237850 C9 C 0.290468420 0.743585250 1.074815830 C10 C 0.778647580 0.804490770 0.694940000 C11 C 0.824496290 0.895810210 0.632299870 C12 C 0.884470250 0.954671970 0.658275030 C13 C 0.989002200 1.077481570 0.667517380 C14 C 0.735132630 0.670597580 0.838390940 C15 C 0.768580060 0.584092440 0.749703430 C16 C 0.808607640 0.484032680 0.749695040 C17 C 0.834528620 0.416419760 0.661056270 C18 C 0.627360100 0.694166130 0.876898950 C19 C 0.548608680 0.686669810 0.983869760 C20 C 0.455728230 0.711653110 1.002232510 C21 C 0.792304340 0.773054320 0.780735460 C22 C 0.852275750 0.831864150 0.806818940 C23 C 0.898158680 0.923162890 0.744269170 H1 H 0.699425890 0.752788530 0.614067310 H2 H 0.770287260 0.572266180 0.508914740 H3 H 0.510286470 0.774896050 0.743086710 H4 H 0.813951850 0.920080680 0.566035730 H5 H 0.854640620 0.358807780 0.430333130 H6 H 0.307133090 0.785566670 0.923468300 H7 H 0.946652050 1.091225250 0.550572890 H8 H 0.745740730 0.646176200 0.905030350 H9 H 0.819161380 0.459763240 0.815952800 H10 H 0.559160940 0.662392430 1.050126550 H11 H 0.862825510 0.807577660 0.873075260 H12 H 0.894342610 0.267417840 0.679751810 H13 H 0.346834680 0.694179090 1.172888010 H14 H 0.986352360 0.999836580 0.799993320 O1 O 0.922101420 0.192006100 0.490944410 O2 O 0.202988570 0.752538230 1.138646700 O3 O 1.042962240 1.153990350 0.648864900 N1 N 0.853991480 0.362697290 0.501089330 N2 N 0.341858570 0.761866410 0.962358790 N3 N 0.940027550 1.047792430 0.613581650 N4 N 0.875373940 0.313477410 0.635419370 N5 N 0.363240850 0.712645830 1.096688860 N6 N 0.961410120 0.998571960 0.747911700 #END data_T2_00795 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 16.2645 _cell_length_b 16.2645 _cell_length_c 16.2645 _cell_angle_alpha 99.4127 _cell_angle_beta 99.4127 _cell_angle_gamma 99.4127 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414995340 0.972537760 0.268223890 C2 C 0.384417990 0.998894080 0.184151530 C3 C 0.305500950 0.967886720 0.130727260 C4 C 0.289778960 1.000073880 0.056773810 C5 C 0.233174370 1.031874930 -0.070766560 C6 C 0.497537230 0.941251760 0.259899530 C7 C 0.513757370 0.861757440 0.270171670 C8 C 0.593196380 0.845453250 0.259937990 C9 C 0.712213100 0.787768420 0.250005910 C10 C 0.439930730 1.054372520 0.335675810 C11 C 0.407687350 1.070007610 0.409645260 C12 C 0.438645070 1.148857210 0.463119620 C13 C 0.468181670 1.266789150 0.570763580 C14 C 0.527450940 1.084985280 0.231734380 C15 C 0.445605270 1.060076930 0.164297720 C16 C 0.429963910 1.092340770 0.090341750 C17 C 0.351108460 1.061399000 0.036873830 C18 C 0.558724930 1.002434910 0.240045480 C19 C 0.638221510 0.986212810 0.229785590 C20 C 0.654526100 0.906778310 0.240037820 C21 C 0.501118390 1.115555820 0.315821790 C22 C 0.532150920 1.194462140 0.369259380 C23 C 0.499974450 1.210182230 0.443219760 H1 H 0.367467060 0.925013880 0.283642460 H2 H 0.258245680 0.920640410 0.146068610 H3 H 0.466499920 0.814508490 0.285506480 H4 H 0.360427570 1.022755330 0.424972460 H5 H 0.164348620 0.942679100 -0.014803600 H6 H 0.602912690 0.719202360 0.278873120 H7 H 0.379487750 1.157747340 0.572509070 H8 H 0.574976230 1.132508090 0.216310250 H9 H 0.477219160 1.139598620 0.075016110 H10 H 0.685474670 1.033468060 0.214453540 H11 H 0.579402160 1.241713960 0.353919900 H12 H 0.342229190 1.120546930 -0.072521900 H13 H 0.780794410 0.897070570 0.221156650 H14 H 0.557369830 1.335614590 0.514791640 O1 O 0.184981340 1.032503850 -0.135703740 O2 O 0.761009760 0.738985990 0.250031310 O3 O 0.467547950 1.314987950 0.635695260 N1 N 0.219469710 0.983537260 -0.009138740 N2 N 0.629692110 0.774495800 0.265550180 N3 N 0.420724290 1.184692040 0.540224550 N4 N 0.315271320 1.079332060 -0.040224040 N5 N 0.725493630 0.870290370 0.234464320 N6 N 0.516525810 1.280486910 0.509138790 #END data_T2_00796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.8745 _cell_length_b 19.6598 _cell_length_c 20.4594 _cell_angle_alpha 90.0 _cell_angle_beta 85.6103 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445394190 1.257658130 0.613066810 C2 C 0.446899170 1.256314730 0.538235530 C3 C 0.402747830 1.301781130 0.499528740 C4 C 0.412576300 1.291898710 0.432028950 C5 C 0.407131300 1.297817590 0.320018150 C6 C 0.411053220 1.187820540 0.636588280 C7 C 0.336743680 1.175677500 0.680595800 C8 C 0.316416050 1.108173780 0.695832830 C9 C 0.255326640 1.007755610 0.736520280 C10 C 0.543932680 1.261498740 0.629362000 C11 C 0.581361120 1.311322420 0.667270270 C12 C 0.672798630 1.305803830 0.676401620 C13 C 0.817982860 1.319786770 0.705817010 C14 C 0.541456730 1.159178040 0.561861680 C15 C 0.499166990 1.202731590 0.510374870 C16 C 0.509067450 1.192785950 0.442856290 C17 C 0.464965670 1.238191030 0.404103490 C18 C 0.463321260 1.134237020 0.608727410 C19 C 0.443064390 1.066681230 0.623922630 C20 C 0.368805280 1.054465870 0.667907310 C21 C 0.596200860 1.207915250 0.601501080 C22 C 0.687681100 1.202326650 0.610597470 C23 C 0.725187930 1.252096290 0.648476260 H1 H 0.404794230 1.299278750 0.634705460 H2 H 0.362388860 1.343166420 0.521048910 H3 H 0.296380270 1.217062370 0.702112190 H4 H 0.540992330 1.352706670 0.688782400 H5 H 0.338449350 1.368151200 0.383114960 H6 H 0.199477570 1.102599270 0.764428820 H7 H 0.714585870 1.388269610 0.736304460 H8 H 0.582054070 1.117558020 0.540219110 H9 H 0.549442190 1.151406010 0.421341980 H10 H 0.483434770 1.025300850 0.602404630 H11 H 0.728046030 1.160945360 0.589075470 H12 H 0.490399730 1.212376970 0.302119590 H13 H 0.351428850 0.946824700 0.683434780 H14 H 0.866535930 1.232494420 0.655310220 O1 O 0.389659070 1.315915810 0.265872730 O2 O 0.207135640 0.967131420 0.766709170 O3 O 0.883696370 1.342344570 0.729762130 N1 N 0.378618940 1.326926230 0.380251690 N2 N 0.248618890 1.078532130 0.736920050 N3 N 0.730434740 1.345730740 0.710630090 N4 N 0.460455360 1.243030540 0.336629910 N5 N 0.330454950 0.994636340 0.693297950 N6 N 0.812271090 1.261834990 0.667007960 #END data_T2_00797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.7848 _cell_length_b 16.9251 _cell_length_c 17.0171 _cell_angle_alpha 90.0 _cell_angle_beta 146.9382 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152803200 0.555362000 0.970287790 C2 C 0.162122160 0.466869640 1.001769120 C3 C 0.123938640 0.406497820 0.900098720 C4 C 0.140444450 0.329421330 0.950684300 C5 C 0.147020580 0.194456650 0.977565600 C6 C 0.143183160 0.593117730 1.033740700 C7 C 0.089065090 0.638919890 0.958955320 C8 C 0.089638350 0.668046750 1.036438020 C9 C 0.066815560 0.729089640 1.112959490 C10 C 0.219660140 0.585797740 1.060619120 C11 C 0.229851090 0.625415370 1.008427340 C12 C 0.294748730 0.648349660 1.108505780 C13 C 0.390642930 0.697959200 1.226729030 C14 C 0.250120130 0.525672100 1.241200710 C15 C 0.215072460 0.450715490 1.149173170 C16 C 0.231646530 0.373637910 1.199938120 C17 C 0.193517850 0.313229580 1.098431040 C18 C 0.196133720 0.576963430 1.181145650 C19 C 0.196774090 0.606059470 1.258797810 C20 C 0.142711730 0.651854960 1.184185030 C21 C 0.272610790 0.569643390 1.208024200 C22 C 0.337559430 0.592555210 1.308268160 C23 C 0.347822040 0.632157990 1.256252220 H1 H 0.111673660 0.567907110 0.855791640 H2 H 0.083049300 0.418978000 0.786260370 H3 H 0.048173110 0.651395120 0.845114420 H4 H 0.188955940 0.637885010 0.894583400 H5 H 0.074654420 0.247180120 0.774134050 H6 H 0.001229910 0.736644620 0.898090750 H7 H 0.297691650 0.708124700 1.002239980 H8 H 0.291248090 0.513121890 1.355694680 H9 H 0.272545070 0.361165550 1.313782420 H10 H 0.237670040 0.593582270 1.372639620 H11 H 0.378452190 0.580072780 1.422107210 H12 H 0.228588900 0.200217270 1.202659910 H13 H 0.155164940 0.689683520 1.326617560 H14 H 0.451626000 0.661163340 1.430766560 O1 O 0.135997860 0.124395500 0.951615190 O2 O 0.039563690 0.767282480 1.114428260 O3 O 0.428946410 0.729813640 1.251217940 N1 N 0.113394240 0.256819960 0.880586190 N2 N 0.044709400 0.714648700 0.996529020 N3 N 0.322010490 0.687993540 1.093953480 N4 N 0.196299190 0.231527180 1.111378480 N5 N 0.127614140 0.689355540 1.227321210 N6 N 0.404915450 0.662700350 1.324745930 #END data_T2_00798 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 27.2999 _cell_length_b 27.2999 _cell_length_c 27.2999 _cell_angle_alpha 119.0743 _cell_angle_beta 119.0743 _cell_angle_gamma 119.0743 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.692005320 0.947000980 0.964599730 C2 C 0.660677130 0.876271060 0.957059910 C3 C 0.507709840 0.703507390 0.808354720 C4 C 0.505188360 0.665322440 0.828788580 C5 C 0.434832910 0.536081140 0.792650610 C6 C 0.752344120 1.058702280 1.071896650 C7 C 0.676458960 1.039360010 1.019767710 C8 C 0.751050930 1.154643140 1.136807970 C9 C 0.823020780 1.308638960 1.278961800 C10 C 0.846085880 1.069813820 1.070660340 C11 C 0.849001200 1.059772540 1.017465910 C12 C 1.002405480 1.184347770 1.133432760 C13 C 1.219827630 1.355487210 1.273602180 C14 C 0.959728070 1.186498050 1.265567130 C15 C 0.806345550 1.006581910 1.120816720 C16 C 0.804018540 0.968576660 1.141457680 C17 C 0.651195400 0.795936160 0.992926050 C18 C 0.898013340 1.189013870 1.235654470 C19 C 0.972770600 1.304431810 1.352874000 C20 C 0.897058120 1.285257080 1.300945760 C21 C 0.991755250 1.200125460 1.234418230 C22 C 1.145311140 1.324842950 1.350570410 C23 C 1.148412290 1.314961290 1.297569920 H1 H 0.578855050 0.845778980 0.837400410 H2 H 0.395218800 0.602874780 0.681888120 H3 H 0.563959900 0.938719280 0.893296360 H4 H 0.736492720 0.959122490 0.890989080 H5 H 0.256136310 0.391506280 0.581863370 H6 H 0.611533820 1.098795670 1.027088710 H7 H 0.974789290 1.141655130 1.022163780 H8 H 1.072871560 1.287712010 1.392761660 H9 H 0.916528880 1.069223540 1.267932130 H10 H 1.085273080 1.405070770 1.479343830 H11 H 1.257804660 1.425473290 1.477035310 H12 H 0.679616200 0.770339230 1.057929000 H13 H 1.035016190 1.477631600 1.503156250 H14 H 1.398270590 1.520490570 1.498231160 O1 O 0.355665630 0.428645360 0.727373110 O2 O 0.822469360 1.357636080 1.312154810 O3 O 1.299571880 1.413914140 1.305676740 N1 N 0.376979920 0.510306680 0.710775500 N2 N 0.709399100 1.171880010 1.127224210 N3 N 1.049196680 1.212001210 1.122637120 N4 N 0.605054730 0.714335880 0.967171450 N5 N 0.937473330 1.375908660 1.383619910 N6 N 1.277271320 1.416030090 1.379033080 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.7349 _cell_length_b 18.7415 _cell_length_c 9.6391 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659633400 0.245055340 0.994810620 C2 C 0.601199860 0.297749960 1.088229720 C3 C 0.493165840 0.299922850 1.109625200 C4 C 0.455095370 0.352159040 1.198984760 C5 C 0.354278000 0.426721030 1.334216180 C6 C 0.722164990 0.290251780 0.891673770 C7 C 0.715859540 0.286126160 0.747749940 C8 C 0.779549070 0.332056790 0.671758720 C9 C 0.866539120 0.394972340 0.501837400 C10 C 0.740690320 0.208056130 1.087227950 C11 C 0.749933610 0.134819780 1.107778710 C12 C 0.829168360 0.111623760 1.196309870 C13 C 0.944844510 0.046960540 1.330035800 C14 C 0.784150610 0.334109370 1.115726030 C15 C 0.668949970 0.346204260 1.154019880 C16 C 0.630978370 0.398485450 1.243451270 C17 C 0.523002960 0.400725970 1.264927950 C18 C 0.789915490 0.338706480 0.957464220 C19 C 0.853673350 0.384689840 0.881577570 C20 C 0.847456730 0.380623990 0.737701730 C21 C 0.808440830 0.256510800 1.153018640 C22 C 0.887746700 0.233382990 1.241605300 C23 C 0.897075840 0.160190560 1.262252940 H1 H 0.607006150 0.207420220 0.943709660 H2 H 0.440847620 0.262495190 1.058821190 H3 H 0.663535430 0.248702470 0.696945430 H4 H 0.697602760 0.097400770 1.056973080 H5 H 0.286861820 0.344699890 1.215016030 H6 H 0.755845950 0.315628600 0.452971610 H7 H 0.827513760 -0.002969090 1.211205460 H8 H 0.836772180 0.371747370 1.166829200 H9 H 0.683307580 0.435901290 1.294268440 H10 H 0.905996800 0.422109590 0.932394170 H11 H 0.940063840 0.270807490 1.292420280 H12 H 0.483821390 0.485564010 1.406278190 H13 H 0.952807590 0.456491850 0.644232940 H14 H 1.024474940 0.137895050 1.402465370 O1 O 0.279853030 0.454486410 1.390687770 O2 O 0.895841960 0.416297130 0.389793440 O3 O 0.989962740 -0.002157740 1.385694910 N1 N 0.354054510 0.369080990 1.242648500 N2 N 0.792724670 0.341895390 0.529842780 N3 N 0.859782090 0.043884070 1.239045710 N4 N 0.460131670 0.444946400 1.345657070 N5 N 0.898801400 0.417761190 0.632851260 N6 N 0.965858980 0.119749790 1.342054600 #END data_T2_00800 loop_ _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 21.6678 _cell_length_b 23.3464 _cell_length_c 7.5383 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378044930 0.881065110 0.977598610 C2 C 0.413471270 0.936778330 0.945416030 C3 C 0.414420320 0.984158360 1.057430880 C4 C 0.449657100 1.030915010 1.004227060 C5 C 0.499711450 1.117490250 0.978151870 C6 C 0.336446910 0.872654000 0.815725230 C7 C 0.272611090 0.866109760 0.818657820 C8 C 0.243051770 0.858923870 0.656349390 C9 C 0.173526770 0.845939530 0.428930370 C10 C 0.425940690 0.832982020 0.970640340 C11 C 0.437372320 0.793095290 1.103859920 C12 C 0.483101600 0.752562720 1.071876930 C13 C 0.552530980 0.678036380 1.084988630 C14 C 0.439050300 0.879930370 0.683636540 C15 C 0.446664370 0.936160800 0.785470970 C16 C 0.481939500 0.982902380 0.732081370 C17 C 0.482927390 1.030296060 0.843910200 C18 C 0.369640140 0.872036530 0.655779030 C19 C 0.340131050 0.864853870 0.493304980 C20 C 0.276321980 0.858305000 0.496031940 C21 C 0.459134040 0.832364540 0.810694170 C22 C 0.504891780 0.791839410 0.778508680 C23 C 0.516371830 0.751943730 0.911560460 H1 H 0.352262660 0.881546720 1.101835140 H2 H 0.388788370 0.984630150 1.180963780 H3 H 0.246978390 0.866585980 0.942189240 H4 H 0.411738480 0.793576670 1.227389380 H5 H 0.443760320 1.098361490 1.198179080 H6 H 0.145138360 0.849750190 0.695367380 H7 H 0.492122960 0.696048070 1.295998480 H8 H 0.464833040 0.879452700 0.559400640 H9 H 0.507578380 0.982420660 0.608560730 H10 H 0.365769140 0.864376510 0.369782820 H11 H 0.530528550 0.791367020 0.654983940 H12 H 0.540257720 1.096566440 0.733194580 H13 H 0.241635570 0.847953800 0.230382320 H14 H 0.588619490 0.694252240 0.831012070 O1 O 0.518166770 1.165470790 1.008018520 O2 O 0.125947720 0.838929380 0.347610530 O3 O 0.581693240 0.637057680 1.136507310 N1 N 0.460634350 1.083923300 1.082179510 N2 N 0.181306500 0.851384070 0.611854150 N3 N 0.505855690 0.707603090 1.173650400 N4 N 0.512605220 1.082956420 0.831751740 N5 N 0.233277290 0.850417550 0.361426060 N6 N 0.557826680 0.706636480 0.923222350 #END data_T2_00801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.1766 _cell_length_b 29.7435 _cell_length_c 23.4133 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076538270 0.610387100 0.972282790 C2 C 0.106757520 0.635475410 0.916783240 C3 C 0.184279890 0.619644980 0.872131960 C4 C 0.199867460 0.647687860 0.825062610 C5 C 0.255703310 0.680293520 0.739248130 C6 C 0.120744430 0.641325980 1.020807300 C7 C 0.210047350 0.630418790 1.063643170 C8 C 0.237403480 0.663384530 1.104082510 C9 C 0.314942280 0.705071590 1.179769080 C10 C -0.073287640 0.607734580 0.976326330 C11 C -0.147136740 0.568581510 0.981736840 C12 C -0.282970310 0.573294190 0.984736640 C13 C -0.506612940 0.562837750 0.991321690 C14 C -0.033697300 0.688441970 0.967997950 C15 C 0.046778080 0.677945110 0.914451940 C16 C 0.062273880 0.706034040 0.867389650 C17 C 0.139748530 0.690256290 0.822725840 C18 C 0.060764790 0.683795990 1.018475980 C19 C 0.088040140 0.716808760 1.058900690 C20 C 0.177284780 0.705953110 1.101745800 C21 C -0.133267480 0.650204590 0.973994950 C22 C -0.269143060 0.654971050 0.976994490 C23 C -0.343089190 0.615862530 0.982399900 H1 H 0.123129570 0.577399440 0.974092140 H2 H 0.230589570 0.586843140 0.873933220 H3 H 0.256365080 0.597618200 1.065442060 H4 H -0.100809310 0.535782400 0.983533160 H5 H 0.323088960 0.615950940 0.762146880 H6 H 0.377311800 0.638633640 1.165448140 H7 H -0.374810690 0.508420070 0.992910810 H8 H -0.080283160 0.721430420 0.966185610 H9 H 0.015938500 0.738831670 0.865589540 H10 H 0.041712690 0.749607620 1.057098300 H11 H -0.315460840 0.687771470 0.975189830 H12 H 0.148719800 0.739416850 0.755369260 H13 H 0.202940810 0.762099360 1.158671580 H14 H -0.549179800 0.631886150 0.986134430 O1 O 0.303137180 0.686545590 0.692503700 O2 O 0.374342850 0.716335950 1.222216980 O3 O -0.613517350 0.545309140 0.995593270 N1 N 0.268987960 0.642607530 0.774242010 N2 N 0.319721680 0.663826900 1.151479640 N3 N -0.383796300 0.542028660 0.990109610 N4 N 0.175077290 0.709102820 0.770591820 N5 N 0.225811710 0.730322350 1.147829290 N6 N -0.477706710 0.608524110 0.986459180 #END data_T2_00802 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 29.0586 _cell_length_b 29.0586 _cell_length_c 13.0534 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.159245810 0.371201700 0.609329280 C2 C -0.200554450 0.401487070 0.582293740 C3 C -0.244336090 0.385960970 0.556327530 C4 C -0.277384650 0.419145530 0.534222640 C5 C -0.343065960 0.459124780 0.491716570 C6 C -0.120871270 0.384674440 0.534927460 C7 C -0.097638210 0.355008790 0.469110350 C8 C -0.063654490 0.374050760 0.407156590 C9 C -0.005624040 0.387927640 0.291122930 C10 C -0.143241670 0.386707810 0.715498050 C11 C -0.138836950 0.358756090 0.801521590 C12 C -0.123690280 0.379512840 0.891445910 C13 C -0.100427950 0.396555260 1.055717990 C14 C -0.140133200 0.457865290 0.616226920 C15 C -0.190155170 0.448640810 0.586046860 C16 C -0.223182700 0.481877960 0.563961790 C17 C -0.266961230 0.466408890 0.537984540 C18 C -0.110471930 0.431828470 0.538680440 C19 C -0.076484690 0.450926820 0.476744650 C20 C -0.053231010 0.421314210 0.410918170 C21 C -0.132842380 0.433861890 0.719251170 C22 C -0.117683480 0.454673560 0.809155650 C23 C -0.113266870 0.426776090 0.895207860 H1 H -0.167324690 0.334575690 0.606412270 H2 H -0.252366130 0.349543250 0.553439750 H3 H -0.105670590 0.318591680 0.466216490 H4 H -0.146871920 0.322339640 0.798620400 H5 H -0.341841930 0.386815300 0.496492750 H6 H -0.032909870 0.321633270 0.312856740 H7 H -0.119714170 0.329534530 1.012838460 H8 H -0.132056990 0.494491950 0.619140300 H9 H -0.215150180 0.518294780 0.566871100 H10 H -0.068454440 0.487344230 0.479647970 H11 H -0.109655580 0.491091660 0.812051460 H12 H -0.311609830 0.523898390 0.507403550 H13 H -0.002676810 0.458716190 0.323768660 H14 H -0.089481070 0.466617530 1.023748690 O1 O -0.382215450 0.468152490 0.467204860 O2 O 0.023550080 0.382539320 0.226020370 O3 O -0.090467510 0.392918280 1.145400180 N1 N -0.323426700 0.415804060 0.506182040 N2 N -0.034460510 0.354834940 0.334400700 N3 N -0.115641780 0.362222670 0.989141570 N4 N -0.307144470 0.489633220 0.512058490 N5 N -0.018178420 0.428664180 0.340276590 N6 N -0.099359730 0.436051970 0.995017770 #END data_T2_00803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 17.6874 _cell_length_b 17.3016 _cell_length_c 10.6367 _cell_angle_alpha 90.0 _cell_angle_beta 125.4002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.467967510 0.800183110 0.345135480 C2 C 0.560205730 0.836824300 0.395275750 C3 C 0.599815390 0.833915380 0.314201540 C4 C 0.684526390 0.871096290 0.379534100 C5 C 0.821193350 0.922202010 0.436206920 C6 C 0.489849790 0.746744140 0.476878580 C7 C 0.470298120 0.668067910 0.464443440 C8 C 0.495825760 0.629469400 0.598427040 C9 C 0.523255700 0.540727740 0.781785270 C10 C 0.408689030 0.865768900 0.341372370 C11 C 0.320911500 0.887193810 0.214980980 C12 C 0.278200960 0.948723940 0.234976430 C13 C 0.179694050 1.044781600 0.207957380 C14 C 0.548176830 0.871514870 0.605618520 C15 C 0.603847530 0.875635970 0.537004810 C16 C 0.688588830 0.912863540 0.602497310 C17 C 0.728269670 0.909998240 0.521592610 C18 C 0.533491980 0.785555970 0.618608650 C19 C 0.559072630 0.747016940 0.752742210 C20 C 0.539569280 0.668371230 0.740486080 C21 C 0.452331210 0.904580880 0.483102430 C22 C 0.409685550 0.966142250 0.503278310 C23 C 0.321944070 0.987625840 0.377034600 H1 H 0.434071750 0.770036460 0.235048810 H2 H 0.566102200 0.803945720 0.204736580 H3 H 0.436591500 0.638096690 0.354981120 H4 H 0.287212480 0.857220520 0.105521880 H5 H 0.731296970 0.858490670 0.233501450 H6 H 0.458525520 0.509251940 0.549875790 H7 H 0.144012080 0.970719540 0.024532990 H8 H 0.582078080 0.901661620 0.715705980 H9 H 0.722285950 0.942843280 0.711949320 H10 H 0.592776190 0.776995140 0.862196850 H11 H 0.443396600 0.996118140 0.612736630 H12 H 0.858170570 0.971322170 0.645529320 H13 H 0.585397340 0.622083370 0.961903680 H14 H 0.270884920 1.083550030 0.436562150 O1 O 0.884587050 0.939683010 0.428278750 O2 O 0.526309690 0.480983340 0.843811760 O3 O 0.113224170 1.087095160 0.153804630 N1 N 0.742038030 0.879419340 0.330872640 N2 N 0.486903650 0.552743950 0.626809370 N3 N 0.192701800 0.984376010 0.135428010 N4 N 0.810368470 0.940187340 0.552779410 N5 N 0.555234680 0.613511800 0.848716510 N6 N 0.261032730 1.045144100 0.357335130 #END data_T2_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 19.2262 _cell_length_b 32.1066 _cell_length_c 9.6721 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.461176270 0.159126550 0.590368550 C2 C 0.531886440 0.177315360 0.630500630 C3 C 0.542891990 0.211185730 0.717596860 C4 C 0.611483300 0.222984120 0.741350310 C5 C 0.712936930 0.254403340 0.812826400 C6 C 0.458275120 0.160077370 0.432351110 C7 C 0.407373730 0.179455100 0.352787860 C8 C 0.414041870 0.176752880 0.209848040 C9 C 0.401209820 0.181405970 -0.026303000 C10 C 0.463419150 0.113116860 0.631190480 C11 C 0.416860590 0.093012580 0.718863750 C12 C 0.427875970 0.050820430 0.743210150 C13 C 0.423069910 -0.017408090 0.815806880 C14 C 0.563616490 0.119840460 0.477658980 C15 C 0.587624180 0.155939680 0.569175180 C16 C 0.656270100 0.167704850 0.592852870 C17 C 0.667350640 0.201558750 0.679882390 C18 C 0.514013240 0.138701630 0.371025150 C19 C 0.520753130 0.135973810 0.228042710 C20 C 0.469909330 0.155327560 0.148379660 C21 C 0.519157340 0.091741070 0.569864680 C22 C 0.530239300 0.049531580 0.594119030 C23 C 0.483743170 0.029395080 0.681742390 H1 H 0.417883830 0.175731020 0.638003730 H2 H 0.499842880 0.227690450 0.764965480 H3 H 0.364327460 0.195962610 0.400155900 H4 H 0.373817500 0.109523430 0.766230680 H5 H 0.614972200 0.275763220 0.878409870 H6 H 0.329581370 0.208930240 0.110185460 H7 H 0.349605980 0.026922050 0.881155020 H8 H 0.606911880 0.103238170 0.430025970 H9 H 0.699314780 0.151192480 0.545497750 H10 H 0.563800580 0.119464200 0.180686960 H11 H 0.573289800 0.033025220 0.546761450 H12 H 0.777010420 0.213621010 0.700127690 H13 H 0.491618640 0.146787260 -0.068097710 H14 H 0.511643430 -0.035220430 0.702870310 O1 O 0.753537130 0.277669880 0.869270390 O2 O 0.378690760 0.189884790 -0.139741000 O3 O 0.404997350 -0.049168560 0.872888390 N1 N 0.640491650 0.254624350 0.820791490 N2 N 0.373546570 0.192114840 0.102204810 N3 N 0.392264430 0.021865030 0.823320350 N4 N 0.727760900 0.221156180 0.724773660 N5 N 0.460816090 0.158646900 0.006186800 N6 N 0.479534010 -0.011603030 0.727302580 #END data_T2_00805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4782 _cell_length_b 21.7549 _cell_length_c 41.4822 _cell_angle_alpha 90.0 _cell_angle_beta 16.3915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409421650 0.283881120 0.346046000 C2 C 0.236500620 0.348307350 0.394295240 C3 C 0.437644870 0.403268020 0.334426360 C4 C 0.227012630 0.457310960 0.393893170 C5 C 0.018049240 0.557459020 0.451550570 C6 C 0.250087850 0.254168080 0.422589440 C7 C 0.462660510 0.229959220 0.386520520 C8 C 0.263452430 0.204809640 0.469791900 C9 C 0.075581950 0.158800190 0.571374660 C10 C 0.240660970 0.248030640 0.366443690 C11 C 0.445301750 0.218683230 0.283159660 C12 C 0.238162910 0.188398990 0.319202480 C13 C 0.035653610 0.132916330 0.333620330 C14 C -0.323222500 0.282222150 0.558366820 C15 C -0.162131780 0.347404580 0.509819190 C16 C -0.373226570 0.401431850 0.569417480 C17 C -0.172546530 0.456406130 0.509685670 C18 C -0.148547110 0.253265360 0.538114170 C19 C -0.348219470 0.228123160 0.621514090 C20 C -0.136107570 0.203904830 0.585584740 C21 C -0.157974310 0.247127930 0.481968460 C22 C -0.365573680 0.216847120 0.518151990 C23 C -0.161395410 0.187494120 0.434994720 H1 H 0.719056470 0.284584380 0.256313850 H2 H 0.745511950 0.403961300 0.245203370 H3 H 0.770527450 0.230656710 0.297298850 H4 H 0.753168820 0.219385500 0.193939550 H5 H 0.599608380 0.535583650 0.283682560 H6 H 0.652280240 0.170604850 0.393380010 H7 H 0.615723480 0.146923880 0.175715540 H8 H -0.632857590 0.281523050 0.648099530 H9 H -0.681094000 0.400731150 0.658634730 H10 H -0.656087030 0.227426560 0.710732660 H11 H -0.673441630 0.216155050 0.607372360 H12 H -0.559276590 0.532959410 0.619528240 H13 H -0.506605200 0.167979160 0.729225700 H14 H -0.543162180 0.144298490 0.511561790 O1 O 0.012977280 0.613013910 0.451418680 O2 O 0.082158020 0.133631820 0.595497180 O3 O 0.034143250 0.102536000 0.309607870 N1 N 0.333719150 0.518742160 0.361202770 N2 N 0.382986850 0.177354090 0.463814640 N3 N 0.348795270 0.155187130 0.260220330 N4 N -0.290424350 0.517328700 0.542079950 N5 N -0.241156950 0.175940960 0.644692050 N6 N -0.275349130 0.153773990 0.441097790 #END data_T2_00806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.948 _cell_length_b 14.3185 _cell_length_c 15.6516 _cell_angle_alpha 90.0 _cell_angle_beta 137.9316 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807455130 0.214006390 0.421704480 C2 C 0.801733910 0.318849700 0.435081610 C3 C 0.809925890 0.360662300 0.522081690 C4 C 0.802699100 0.457569490 0.519110260 C5 C 0.796069360 0.612372540 0.552892800 C6 C 0.700092180 0.189421690 0.282964860 C7 C 0.622786320 0.122385600 0.242022590 C8 C 0.530051970 0.110414880 0.111082340 C9 C 0.365629890 0.064273740 -0.091296380 C10 C 0.901806240 0.200758710 0.437602730 C11 C 0.994131740 0.143285720 0.526720040 C12 C 1.071073370 0.140886800 0.525878250 C13 C 1.219806390 0.112415860 0.563612420 C14 C 0.780039460 0.312000920 0.261618570 C15 C 0.786817080 0.372168470 0.347978660 C16 C 0.779583050 0.469120000 0.344902800 C17 C 0.787747660 0.511012260 0.431804890 C18 C 0.685175080 0.242740850 0.195861270 C19 C 0.592443180 0.230844600 0.064841960 C20 C 0.515100150 0.163857780 0.023776520 C21 C 0.886889330 0.254077950 0.350499230 C22 C 0.963788530 0.251744050 0.349540160 C23 C 1.056122020 0.194329420 0.438573080 H1 H 0.819040690 0.172593920 0.489361870 H2 H 0.821456520 0.319479730 0.589357120 H3 H 0.634312210 0.081207930 0.309297500 H4 H 1.005651760 0.102113560 0.593994010 H5 H 0.817557990 0.505347940 0.661656020 H6 H 0.423495750 0.003555490 0.071899850 H7 H 1.205496550 0.047649910 0.671482440 H8 H 0.768451920 0.353418490 0.193962780 H9 H 0.768073060 0.510295090 0.277638000 H10 H 0.580928480 0.272024480 -0.002423430 H11 H 0.952267610 0.292929100 0.282273260 H12 H 0.774192510 0.660354000 0.408434700 H13 H 0.380130780 0.158559830 -0.181322270 H14 H 1.162129800 0.202654510 0.418259080 O1 O 0.796536830 0.683103510 0.595655240 O2 O 0.278969280 0.024024690 -0.178949970 O3 O 1.306079650 0.081949660 0.608571250 N1 N 0.807425890 0.520439640 0.590744420 N2 N 0.438817420 0.051079460 0.039094310 N3 N 1.170267940 0.092302110 0.599905840 N4 N 0.784070600 0.603921500 0.454366430 N5 N 0.415461630 0.134561750 -0.097283870 N6 N 1.146912480 0.175784460 0.463527800 #END data_T2_00807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.5729 _cell_length_b 14.3126 _cell_length_c 29.6039 _cell_angle_alpha 90.0 _cell_angle_beta 34.1906 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339446440 0.986417610 0.380911880 C2 C 0.304615850 0.978033670 0.342310960 C3 C 0.231622990 0.900263520 0.345750140 C4 C 0.210495900 0.906521940 0.306548500 C5 C 0.148892910 0.881375730 0.252798550 C6 C 0.548735890 1.011318170 0.312878200 C7 C 0.681074310 0.961534220 0.291553680 C8 C 0.865314100 0.995792690 0.227589670 C9 C 1.182702540 1.022326940 0.128151170 C10 C 0.228067110 1.072161350 0.435687810 C11 C 0.090720110 1.073529010 0.517632210 C12 C 0.005198850 1.158948270 0.556962820 C13 C -0.175288220 1.279903360 0.648164330 C14 C 0.431720840 1.135946090 0.305063430 C15 C 0.354822440 1.059392370 0.301041840 C16 C 0.333749790 1.065757820 0.261803140 C17 C 0.260819080 0.988069770 0.265183460 C18 C 0.598943030 1.092677310 0.271608690 C19 C 0.783202040 1.127030190 0.207605780 C20 C 0.915637920 1.077340580 0.186224320 C21 C 0.278273980 1.153520600 0.394418370 C22 C 0.192847690 1.239024000 0.433684650 C23 C 0.055521860 1.240495970 0.515597900 H1 H 0.300448670 0.923221180 0.412966120 H2 H 0.192834810 0.837434970 0.377630090 H3 H 0.642290210 0.898701570 0.323429390 H4 H 0.051941420 1.010691490 0.549502830 H5 H 0.095910950 0.778309030 0.320408670 H6 H 1.042361030 0.907355590 0.206299300 H7 H -0.200896350 1.143157270 0.682367350 H8 H 0.470718300 1.199139220 0.273006610 H9 H 0.372510930 1.128597070 0.229938030 H10 H 0.821967290 1.189865410 0.175736490 H11 H 0.231619200 1.301854560 0.401810080 H12 H 0.241868950 1.014830950 0.200432940 H13 H 1.188319460 1.143878740 0.086324320 H14 H -0.054935270 1.379679770 0.562391190 O1 O 0.100978220 0.844972630 0.234537770 O2 O 1.344071880 1.014473210 0.084669080 O3 O -0.288877470 1.324179060 0.709952970 N1 N 0.143573270 0.843519530 0.298071050 N2 N 1.028875870 0.964220440 0.191327140 N3 N -0.134000390 1.184790290 0.636626750 N4 N 0.222182060 0.970903840 0.233455570 N5 N 1.107485200 1.091604450 0.126711230 N6 N -0.055391540 1.312174530 0.572010990 #END data_T2_00808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.9486 _cell_length_b 12.4062 _cell_length_c 23.0459 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431597770 0.135998980 0.582407480 C2 C 0.475666460 0.223500050 0.572936010 C3 C 0.532443520 0.206377990 0.563935960 C4 C 0.565800080 0.297036470 0.556147720 C5 C 0.637594210 0.417303950 0.541256210 C6 C 0.403330480 0.162286180 0.640223310 C7 C 0.399275290 0.093684500 0.687820660 C8 C 0.371780710 0.132849860 0.736638190 C9 C 0.331267600 0.158078780 0.826207780 C10 C 0.387281630 0.153334710 0.535526340 C11 C 0.369748820 0.077221250 0.495075370 C12 C 0.328777640 0.108875440 0.455820720 C13 C 0.263394690 0.120244340 0.382843160 C14 C 0.389904710 0.327747450 0.584558060 C15 C 0.452981120 0.327830510 0.574106120 C16 C 0.486298680 0.418600130 0.566316130 C17 C 0.543062030 0.401609490 0.557320510 C18 C 0.380645060 0.266617330 0.641393510 C19 C 0.353130060 0.305908960 0.690200810 C20 C 0.349042660 0.237423120 0.737811170 C21 C 0.364596190 0.257665940 0.536696440 C22 C 0.323603820 0.289444500 0.497455650 C23 C 0.306039600 0.213448200 0.456993480 H1 H 0.449220190 0.054962450 0.581498810 H2 H 0.549959790 0.125799800 0.563027500 H3 H 0.416795300 0.013109260 0.686914040 H4 H 0.387273110 -0.003350680 0.494171130 H5 H 0.651400570 0.249982670 0.543122420 H6 H 0.370952810 0.012657320 0.803993910 H7 H 0.308827980 -0.021969340 0.398090090 H8 H 0.372285840 0.408786840 0.585467150 H9 H 0.468775150 0.499172830 0.567214900 H10 H 0.335610190 0.386484540 0.691101430 H11 H 0.306088000 0.370023360 0.498358840 H12 H 0.585451050 0.553287260 0.546524100 H13 H 0.305002040 0.315961080 0.807395520 H14 H 0.242877530 0.281334750 0.401492570 O1 O 0.683519600 0.454845370 0.532708650 O2 O 0.315164160 0.143129740 0.875343330 O3 O 0.233573420 0.097654700 0.342212260 N1 N 0.622762770 0.308987500 0.546400290 N2 N 0.360442890 0.087002420 0.790418900 N3 N 0.302320110 0.054602640 0.410756110 N4 N 0.587244070 0.472338930 0.548232270 N5 N 0.324924480 0.250354160 0.792251080 N6 N 0.266801610 0.217954500 0.412588120 #END data_T2_00809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.9219 _cell_length_b 30.3548 _cell_length_c 13.9622 _cell_angle_alpha 90.0 _cell_angle_beta 156.9916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136341700 1.100866500 0.673682290 C2 C 0.172829770 1.107046390 0.850006250 C3 C 0.260626920 1.084542020 1.069388330 C4 C 0.280597320 1.094959020 1.204360480 C5 C 0.347056380 1.099804100 1.490308500 C6 C 0.009082030 1.089286400 0.425100240 C7 C -0.040843050 1.051840840 0.287121380 C8 C -0.158625170 1.047317130 0.064645630 C9 C -0.346386360 1.024592470 -0.309086010 C10 C 0.144586080 1.146332690 0.643202490 C11 C 0.208635110 1.156857810 0.688709920 C12 C 0.204862700 1.200316470 0.649786300 C13 C 0.227521710 1.266148170 0.614830270 C14 C 0.015649140 1.159449140 0.523434060 C15 C 0.107160750 1.138921310 0.768255730 C16 C 0.127047530 1.149379810 0.903097390 C17 C 0.214775700 1.126908050 1.122420070 C18 C -0.056587490 1.121161450 0.343349150 C19 C -0.174423690 1.116679280 0.120829130 C20 C -0.224447140 1.079266110 -0.017295270 C21 C 0.078916670 1.178207810 0.561451620 C22 C 0.075055000 1.221695840 0.522418170 C23 C 0.139041240 1.232265440 0.567846010 H1 H 0.187350970 1.076107390 0.737186930 H2 H 0.311347000 1.059928080 1.132524330 H3 H 0.009877840 1.027225080 0.350265420 H4 H 0.259356610 1.132239840 0.751862570 H5 H 0.419607920 1.056037000 1.533788070 H6 H -0.215241790 0.987182900 -0.113573030 H7 H 0.310187890 1.208326060 0.732325680 H8 H -0.035357450 1.184207240 0.459940550 H9 H 0.076334670 1.174000370 0.839961720 H10 H -0.225135830 1.141298070 0.057701230 H11 H 0.024342880 1.246312390 0.459297490 H12 H 0.228698330 1.148702170 1.296127590 H13 H -0.406152520 1.079848410 -0.351237680 H14 H 0.119276170 1.300991070 0.494659860 O1 O 0.401931840 1.093658180 1.670843760 O2 O -0.431902800 1.003225650 -0.492869080 O3 O 0.258224750 1.293682750 0.618192400 N1 N 0.359531620 1.079214980 1.426205880 N2 N -0.234295880 1.014806680 -0.114696470 N3 N 0.257152470 1.221656510 0.676467210 N4 N 0.256712970 1.129121950 1.298208320 N5 N -0.337114580 1.064713490 -0.242693570 N6 N 0.154333900 1.271563460 0.548470330 #END data_T2_00810 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 29.7461 _cell_length_b 29.7461 _cell_length_c 11.5604 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417518560 0.428178790 -0.330374630 C2 C 0.433011440 0.476781120 -0.313645290 C3 C 0.430397300 0.510937630 -0.395647010 C4 C 0.446359420 0.553084730 -0.363495500 C5 C 0.467718250 0.627383890 -0.354005870 C6 C 0.458447380 0.398662560 -0.304880510 C7 C 0.477231290 0.367120350 -0.379517830 C8 C 0.514592370 0.343551660 -0.339992690 C9 C 0.575437360 0.296568160 -0.316890210 C10 C 0.383686350 0.418803860 -0.233687040 C11 C 0.339602960 0.404215410 -0.248464020 C12 C 0.314080730 0.397608530 -0.149066280 C13 C 0.258868350 0.381932220 -0.015463640 C14 C 0.450560200 0.442379820 -0.127251610 C15 C 0.450989410 0.484507840 -0.203125780 C16 C 0.466966880 0.526654910 -0.170835670 C17 C 0.464379140 0.560829420 -0.252719040 C18 C 0.476425510 0.406389330 -0.194360360 C19 C 0.513801260 0.382837890 -0.154704180 C20 C 0.532612260 0.351296370 -0.229216110 C21 C 0.401664440 0.426530680 -0.123166760 C22 C 0.376172810 0.419932810 -0.023651700 C23 C 0.332100400 0.405353210 -0.038290020 H1 H 0.403554920 0.422178440 -0.416221170 H2 H 0.416508520 0.504968720 -0.480996900 H3 H 0.463344780 0.361153800 -0.464871250 H4 H 0.325719190 0.398251500 -0.333821720 H5 H 0.438739270 0.599919810 -0.504074800 H6 H 0.537353390 0.297053980 -0.470090730 H7 H 0.247535670 0.375216050 -0.194140910 H8 H 0.464525090 0.448382840 -0.041407650 H9 H 0.480847140 0.532621150 -0.085475360 H10 H 0.527683780 0.388806420 -0.069347350 H11 H 0.390058190 0.425903750 0.061701020 H12 H 0.491003930 0.622382700 -0.182777870 H13 H 0.589617720 0.319515950 -0.148792800 H14 H 0.299800680 0.397678010 0.127156340 O1 O 0.474537660 0.666275920 -0.379352380 O2 O 0.604057360 0.268477990 -0.334710970 O3 O 0.223400380 0.371144440 0.027728440 N1 N 0.448800970 0.593737180 -0.422536260 N2 N 0.541047270 0.310445340 -0.390754350 N3 N 0.269961870 0.383543080 -0.132635000 N4 N 0.476949210 0.605835010 -0.249494490 N5 N 0.569195740 0.322543350 -0.217712800 N6 N 0.298110240 0.395641140 0.040406830 #END data_T2_00811 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 12.6041 _cell_length_b 10.1206 _cell_length_c 19.4415 _cell_angle_alpha 90.0 _cell_angle_beta 80.2982 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.834564770 0.748665260 0.332081350 C2 C 0.824726110 0.598817980 0.325011730 C3 C 0.855552920 0.525855700 0.264249870 C4 C 0.839951060 0.389832310 0.268617870 C5 C 0.831406200 0.166313220 0.248238160 C6 C 0.721271560 0.799067550 0.360610630 C7 C 0.665078000 0.894515650 0.329784290 C8 C 0.562443500 0.926947430 0.364099540 C9 C 0.393290270 1.014326420 0.398991480 C10 C 0.901227720 0.771416840 0.389880610 C11 C 0.996371030 0.843568150 0.383657410 C12 C 1.045114170 0.852687560 0.442578990 C13 C 1.155344850 0.897034450 0.522883020 C14 C 0.751969990 0.636511430 0.447978260 C15 C 0.779786260 0.537795180 0.388071420 C16 C 0.764139270 0.401726900 0.392521600 C17 C 0.794906780 0.328667580 0.331824160 C18 C 0.676331270 0.738044310 0.423670690 C19 C 0.573663420 0.770385300 0.458057310 C20 C 0.517398820 0.865782590 0.427305910 C21 C 0.856287560 0.710393490 0.452940720 C22 C 0.904956720 0.719438630 0.511929700 C23 C 1.000070040 0.791523030 0.505785170 H1 H 0.869470890 0.796060550 0.283098980 H2 H 0.890269030 0.572989640 0.215551690 H3 H 0.699790400 0.941642470 0.281083310 H4 H 1.031078810 0.890686990 0.334953150 H5 H 0.893508830 0.299484670 0.168557870 H6 H 0.492417420 1.075852530 0.306576580 H7 H 1.190082360 0.968441060 0.419991560 H8 H 0.717062660 0.589108550 0.496958210 H9 H 0.729440700 0.354603120 0.441226300 H10 H 0.538961170 0.723254580 0.506759260 H11 H 0.870249470 0.672300420 0.560628560 H12 H 0.762861860 0.122081730 0.351881870 H13 H 0.361770670 0.898452160 0.489901480 H14 H 1.059434030 0.791040420 0.603316130 O1 O 0.839125150 0.059767130 0.219531630 O2 O 0.312323600 1.079486090 0.400814480 O3 O 1.228665050 0.938393080 0.549774000 N1 N 0.861119410 0.289691800 0.219244090 N2 N 0.485937810 1.015881620 0.348339730 N3 N 1.138501990 0.915445700 0.454431920 N4 N 0.790756680 0.194147650 0.317977410 N5 N 0.415574660 0.920336880 0.447072870 N6 N 1.068139070 0.819900850 0.553165220 #END data_T2_00812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7579 _cell_length_b 17.631 _cell_length_c 14.5345 _cell_angle_alpha 90.0 _cell_angle_beta 57.727 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989422410 0.297481480 0.088909240 C2 C 0.854133680 0.298669380 0.079879580 C3 C 0.718529140 0.330782650 0.154681570 C4 C 0.608852670 0.325948480 0.131574380 C5 C 0.395092940 0.333144580 0.131688080 C6 C 1.032290040 0.214046710 0.082618150 C7 C 1.046505670 0.174982360 0.159732290 C8 C 1.086698370 0.098958620 0.138929090 C9 C 1.149542860 -0.025219720 0.143288000 C10 C 1.113446270 0.334785190 -0.014920540 C11 C 1.195859130 0.397261210 -0.019821230 C12 C 1.304254940 0.422806090 -0.122657400 C13 C 1.492968080 0.486084190 -0.269697850 C14 C 1.035619210 0.231747920 -0.085314700 C15 C 0.879269710 0.262903700 -0.014915950 C16 C 0.769658770 0.258030500 -0.038145050 C17 C 0.634047090 0.290099690 0.036558460 C18 C 1.057426070 0.178280700 -0.012177880 C19 C 1.097635550 0.102229490 -0.033096310 C20 C 1.111892670 0.063109550 0.043913140 C21 C 1.138582340 0.299019270 -0.109716700 C22 C 1.246988770 0.324508600 -0.212648650 C23 C 1.329449400 0.386957410 -0.217673160 H1 H 0.969893230 0.325262130 0.162542450 H2 H 0.699128640 0.358410040 0.227886290 H3 H 1.027094100 0.202607900 0.232941240 H4 H 1.176434810 0.424884380 0.053392830 H5 H 0.410729600 0.379343170 0.258503710 H6 H 1.101445120 0.051262140 0.269117960 H7 H 1.415816330 0.519366000 -0.108964340 H8 H 1.055138360 0.203967090 -0.158944990 H9 H 0.789082880 0.230413800 -0.111362970 H10 H 1.117048830 0.074610950 -0.106310080 H11 H 1.266389800 0.296887370 -0.285857420 H12 H 0.483803330 0.275366950 -0.017081160 H13 H 1.174522320 -0.052714160 -0.006467970 H14 H 1.488892280 0.415388660 -0.384549370 O1 O 0.270091340 0.347017100 0.157986100 O2 O 1.177317740 -0.083892950 0.171920580 O3 O 1.590207730 0.530934860 -0.324663530 N1 N 0.464123930 0.351305910 0.187232280 N2 N 1.110188870 0.044420480 0.197168210 N3 N 1.404276170 0.482260990 -0.156481880 N4 N 0.503479730 0.295307240 0.038809740 N5 N 1.149543770 -0.011578420 0.048746000 N6 N 1.443631300 0.426262250 -0.304904410 #END data_T2_00813 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 14.9989 _cell_length_b 9.9797 _cell_length_c 27.462 _cell_angle_alpha 90.0 _cell_angle_beta 127.6794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263861530 0.877794470 0.675093100 C2 C 0.261423880 0.725594550 0.667766800 C3 C 0.310647300 0.654353490 0.646180580 C4 C 0.298980330 0.515656700 0.642935610 C5 C 0.304013320 0.289121210 0.628925540 C6 C 0.140835790 0.922463580 0.637363930 C7 C 0.088630240 1.016789130 0.590199660 C8 C -0.024482670 1.043703480 0.561377440 C9 C -0.206659370 1.122818070 0.500171780 C10 C 0.315255350 0.903286200 0.742483510 C11 C 0.409735250 0.981440370 0.783714370 C12 C 0.443348540 0.992169630 0.843309090 C13 C 0.531971650 1.041406210 0.945285620 C14 C 0.155530330 0.757822590 0.707741710 C15 C 0.202480780 0.660317940 0.685531000 C16 C 0.190749230 0.521571880 0.682315280 C17 C 0.239900280 0.450228280 0.660741150 C18 C 0.081892190 0.857186510 0.655128160 C19 C -0.031269020 0.884005870 0.626334730 C20 C -0.083563160 0.978274930 0.579182830 C21 C 0.256311870 0.838009010 0.760247840 C22 C 0.289836420 0.848657970 0.819849130 C23 C 0.384268640 0.926741410 0.861114600 H1 H 0.309644990 0.928493820 0.661293890 H2 H 0.356177200 0.704773150 0.632467300 H3 H 0.134157410 1.067201420 0.576482980 H4 H 0.455258910 1.031844390 0.769993540 H5 H 0.381723530 0.428679810 0.608385600 H6 H -0.085795040 1.191941330 0.490515680 H7 H 0.590428790 1.117378040 0.898014950 H8 H 0.109746520 0.707115540 0.721538920 H9 H 0.145234890 0.471163320 0.696040890 H10 H -0.076786090 0.833590130 0.640056960 H11 H 0.244315380 0.798234440 0.833567120 H12 H 0.210367080 0.238910400 0.660028790 H13 H -0.257151600 1.002174530 0.542159500 H14 H 0.419070720 0.927610890 0.949657790 O1 O 0.323105880 0.182086630 0.616272490 O2 O -0.290944880 1.184591640 0.461463370 O3 O 0.597236580 1.086642670 0.996686940 N1 N 0.336617700 0.416176970 0.624003200 N2 N -0.100697150 1.130106900 0.513743300 N3 N 0.531808480 1.060395930 0.894904770 N4 N 0.244329930 0.313972580 0.651816900 N5 N -0.192985270 1.027901910 0.541556690 N6 N 0.439520570 0.958190850 0.922718370 #END data_T2_00814 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 17.1928 _cell_length_b 17.1928 _cell_length_c 17.1928 _cell_angle_alpha 105.761 _cell_angle_beta 105.761 _cell_angle_gamma 105.761 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.514554370 0.226196270 0.013214520 C2 C 0.530009540 0.322151180 0.057305240 C3 C 0.471691280 0.362394870 0.035616570 C4 C 0.498094480 0.450707750 0.083771520 C5 C 0.509841290 0.592721420 0.142142070 C6 C 0.589562080 0.225258820 -0.018200220 C7 C 0.581332340 0.184020200 -0.103397710 C8 C 0.657835110 0.190825800 -0.118760820 C9 C 0.762037310 0.182405900 -0.177610360 C10 C 0.527170960 0.189637270 0.085527840 C11 C 0.466467310 0.118469810 0.087566300 C12 C 0.490480130 0.095344490 0.159462620 C13 C 0.497805840 0.031688010 0.261660740 C14 C 0.665295310 0.311689180 0.137485590 C15 C 0.612027860 0.368667810 0.124921260 C16 C 0.638527410 0.457016080 0.173156580 C17 C 0.580303430 0.497332530 0.151544780 C18 C 0.671580960 0.271775830 0.049416160 C19 C 0.748170170 0.278642570 0.034143800 C20 C 0.740044350 0.237450770 -0.050987610 C21 C 0.609189830 0.236154300 0.153144370 C22 C 0.633304290 0.213091630 0.225106890 C23 C 0.572688890 0.141969130 0.227235740 H1 H 0.450846940 0.190067370 -0.039305770 H2 H 0.408345720 0.326463600 -0.016599460 H3 H 0.517987070 0.148094580 -0.155615200 H4 H 0.403122460 0.082550640 0.035346820 H5 H 0.397387900 0.497746160 0.038214170 H6 H 0.628273590 0.122093720 -0.254518150 H7 H 0.386364600 -0.015870180 0.147639610 H8 H 0.729002160 0.347823280 0.190005840 H9 H 0.701868550 0.492935680 0.225381610 H10 H 0.811511640 0.314567680 0.086367350 H11 H 0.696646480 0.249022990 0.277328320 H12 H 0.635827530 0.632977320 0.234784270 H13 H 0.866713570 0.257323160 -0.057948040 H14 H 0.624805110 0.119359890 0.344208920 O1 O 0.493629010 0.658272160 0.155663110 O2 O 0.796881820 0.164868800 -0.228819200 O3 O 0.479146680 -0.016329400 0.299392140 N1 N 0.457134310 0.509787200 0.079619090 N2 N 0.673101940 0.158417800 -0.194200900 N3 N 0.446835230 0.029352320 0.181956370 N4 N 0.585551310 0.582618810 0.185486370 N5 N 0.801519050 0.231249910 -0.088333740 N6 N 0.575252350 0.102184420 0.287823820 #END data_T2_00815 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 17.5731 _cell_length_b 17.5731 _cell_length_c 39.3566 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306048640 0.415460740 0.095625540 C2 C 0.312325750 0.502116250 0.093241800 C3 C 0.379588810 0.543646250 0.091085000 C4 C 0.373209870 0.622428560 0.089099010 C5 C 0.393591860 0.751571600 0.085366210 C6 C 0.260527700 0.398876850 0.127916710 C7 C 0.284229750 0.353584290 0.154926760 C8 C 0.234275850 0.345519390 0.182111330 C9 C 0.174237530 0.314376390 0.232209540 C10 C 0.255679180 0.390691710 0.065918270 C11 C 0.275316170 0.338541200 0.040789910 C12 C 0.221299690 0.323621980 0.015822240 C13 C 0.153765100 0.279832420 -0.030332210 C14 C 0.175007810 0.481712300 0.095924860 C15 C 0.241026230 0.538163660 0.093404650 C16 C 0.234556180 0.616971660 0.091416250 C17 C 0.301744610 0.658559800 0.089262220 C18 C 0.189227750 0.434924540 0.128079610 C19 C 0.139195670 0.426910620 0.155257990 C20 C 0.162810450 0.381650740 0.182274640 C21 C 0.184379200 0.426739450 0.066081110 C22 C 0.130282880 0.411867060 0.041121240 C23 C 0.149834580 0.359753100 0.015985440 H1 H 0.361431200 0.387463430 0.095499280 H2 H 0.434651780 0.515802120 0.090956220 H3 H 0.339295100 0.325744850 0.154799270 H4 H 0.330384280 0.310707050 0.040664090 H5 H 0.484297130 0.673571510 0.086008420 H6 H 0.283474570 0.273311900 0.220442160 H7 H 0.264740650 0.241704300 -0.019916070 H8 H 0.119627590 0.509714210 0.096051590 H9 H 0.179488930 0.644807450 0.091538920 H10 H 0.084130750 0.454750980 0.155381980 H11 H 0.075220470 0.439712490 0.041246970 H12 H 0.277018720 0.778367030 0.086481820 H13 H 0.076195260 0.378105870 0.220915450 H14 H 0.057461460 0.346498660 -0.019442230 O1 O 0.424580140 0.812912220 0.083259670 O2 O 0.160809170 0.287190430 0.259827520 O3 O 0.136207790 0.245684190 -0.055868600 N1 N 0.427418630 0.679822300 0.086730330 N2 N 0.239576440 0.305433990 0.212480000 N3 N 0.222044270 0.275851020 -0.012340330 N4 N 0.315784130 0.736262150 0.086985240 N5 N 0.127942080 0.361874260 0.212735060 N6 N 0.110409780 0.332291290 -0.012085380 #END data_T2_00816 loop_ _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 23.9866 _cell_length_b 33.4472 _cell_length_c 13.3254 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500113920 0.686357620 0.204263160 C2 C 0.449128520 0.700141880 0.263909260 C3 C 0.406245630 0.724252420 0.228025840 C4 C 0.363353650 0.733483090 0.294370540 C5 C 0.284198230 0.757024170 0.372192060 C6 C 0.551097920 0.700144150 0.263911950 C7 C 0.593974840 0.724262020 0.228035560 C8 C 0.636863260 0.733495390 0.294384920 C9 C 0.716018510 0.757036160 0.372207520 C10 C 0.500112900 0.640668040 0.209338130 C11 C 0.500096110 0.614776400 0.127574850 C12 C 0.500075480 0.573988890 0.148025900 C13 C 0.500034850 0.505211760 0.141139530 C14 C 0.500113240 0.659869720 0.386138580 C15 C 0.449128230 0.685729730 0.362867800 C16 C 0.406244910 0.694936250 0.429320750 C17 C 0.363353320 0.719037410 0.393559140 C18 C 0.551097640 0.685731970 0.362871200 C19 C 0.593974010 0.694945580 0.429332620 C20 C 0.636863010 0.719049810 0.393573830 C21 C 0.500112550 0.626255800 0.308297400 C22 C 0.500095380 0.585460170 0.328870840 C23 C 0.500075160 0.559543220 0.247214260 H1 H 0.500112810 0.697553070 0.127398640 H2 H 0.406246110 0.735378910 0.151595520 H3 H 0.593973310 0.735391170 0.151607650 H4 H 0.500092460 0.625908710 0.051149780 H5 H 0.302443070 0.770882230 0.221841950 H6 H 0.697778320 0.770889720 0.221852810 H7 H 0.500032350 0.540348660 0.010314120 H8 H 0.500111650 0.648676120 0.463004810 H9 H 0.406244550 0.683801580 0.505743580 H10 H 0.593971720 0.683813520 0.505757820 H11 H 0.500091280 0.574331280 0.405299020 H12 H 0.302442040 0.728984000 0.509529520 H13 H 0.697778290 0.728990860 0.509539990 H14 H 0.500032580 0.498450390 0.298001920 O1 O 0.240486010 0.774012920 0.387780060 O2 O 0.759735920 0.774018670 0.387790740 O3 O 0.500002610 0.471219460 0.109949490 N1 N 0.315215190 0.756247990 0.283657380 N2 N 0.685002230 0.756259780 0.283672070 N3 N 0.500052170 0.540616240 0.085802830 N4 N 0.315214670 0.733682680 0.438597900 N5 N 0.685001600 0.733694690 0.438612900 N6 N 0.500051450 0.518051030 0.240743710 #END data_T2_00817 loop_ _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 19.5331 _cell_length_b 9.7972 _cell_length_c 12.368 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504817940 0.502913520 0.187580130 C2 C 0.464690970 0.611534250 0.125313320 C3 C 0.471951700 0.752161330 0.136368250 C4 C 0.430500880 0.834256430 0.072044210 C5 C 0.375254500 1.011336090 -0.013748150 C6 C 0.451421180 0.413073670 0.243444450 C7 C 0.447514290 0.386797660 0.353859300 C8 C 0.394898360 0.301941250 0.388911810 C9 C 0.319055190 0.170898120 0.486516140 C10 C 0.539091600 0.412875200 0.102258150 C11 C 0.608903670 0.386478410 0.093930990 C12 C 0.630024790 0.301512410 0.010208470 C13 C 0.690269990 0.170273640 -0.111401060 C14 C 0.418164760 0.398719420 0.053463340 C15 C 0.417542950 0.554841900 0.052340250 C16 C 0.376046280 0.636841870 -0.012068760 C17 C 0.383243270 0.777432340 -0.001098580 C18 C 0.404272760 0.356381020 0.170471000 C19 C 0.351607840 0.271477250 0.205420650 C20 C 0.347640500 0.245117070 0.315769100 C21 C 0.491943240 0.356182580 0.029284510 C22 C 0.512997670 0.271158550 -0.054506640 C23 C 0.582767310 0.244688360 -0.062934170 H1 H 0.541438770 0.546953030 0.244261180 H2 H 0.508370120 0.795937930 0.192720550 H3 H 0.483929350 0.430582570 0.410212960 H4 H 0.645314740 0.430272780 0.150286610 H5 H 0.451075690 1.046378570 0.103668150 H6 H 0.399629530 0.276944410 0.561659730 H7 H 0.739472550 0.276404800 0.014257190 H8 H 0.381541760 0.354688270 -0.003218290 H9 H 0.339638990 0.593051380 -0.068432250 H10 H 0.315197240 0.227694870 0.149058560 H11 H 0.476582960 0.227384970 -0.110866520 H12 H 0.314009170 0.881565730 -0.108475750 H13 H 0.262563630 0.112128590 0.349516040 H14 H 0.602405760 0.111589440 -0.197885430 O1 O 0.357794310 1.124815300 -0.040929860 O2 O 0.290228270 0.114201370 0.560609770 O3 O 0.736589000 0.113508480 -0.158373590 N1 N 0.424559340 0.975189940 0.062660670 N2 N 0.376431280 0.255487760 0.491061450 N3 N 0.694311460 0.254948850 -0.020947550 N4 N 0.350739200 0.886426090 -0.051594260 N5 N 0.302610770 0.166724520 0.376806660 N6 N 0.620491060 0.166185490 -0.135202680 #END data_T2_00818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8523 _cell_length_b 19.1121 _cell_length_c 12.6628 _cell_angle_alpha 90.0 _cell_angle_beta 101.5244 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220630560 0.535334390 0.355919990 C2 C 0.264642160 0.468254360 0.414105760 C3 C 0.311363460 0.462549090 0.522812390 C4 C 0.346529880 0.396585510 0.560518210 C5 C 0.416502010 0.301151060 0.661108260 C6 C 0.278491750 0.544443010 0.262329320 C7 C 0.336876190 0.602813920 0.243389870 C8 C 0.383696060 0.600941920 0.153415300 C9 C 0.475159430 0.623793380 0.018365330 C10 C 0.104660240 0.519998090 0.304916100 C11 C 0.016878240 0.557796780 0.321820110 C12 C -0.082502560 0.535344270 0.267706030 C13 C -0.260865670 0.520209770 0.198844680 C14 C 0.200036940 0.428135520 0.229562680 C15 C 0.253436990 0.409927420 0.345354480 C16 C 0.288570820 0.343904220 0.382963330 C17 C 0.335298630 0.338122940 0.491607140 C18 C 0.267286690 0.486115680 0.193577610 C19 C 0.314083380 0.484167710 0.103539520 C20 C 0.372465100 0.542479260 0.084504030 C21 C 0.093455040 0.461670700 0.236164410 C22 C -0.005914250 0.439151300 0.181970400 C23 C -0.093733860 0.476881850 0.198795070 H1 H 0.229336470 0.580638220 0.409324590 H2 H 0.320005730 0.507596610 0.575906920 H3 H 0.345525630 0.647859360 0.296488860 H4 H 0.025536280 0.602839940 0.374924070 H5 H 0.415366440 0.401192860 0.729916750 H6 H 0.469058010 0.696575590 0.141478050 H7 H -0.204762960 0.601734030 0.306728370 H8 H 0.191335850 0.382829230 0.176163160 H9 H 0.279905600 0.298858650 0.329864050 H10 H 0.305425230 0.439120110 0.050444570 H11 H -0.014563770 0.394101550 0.128879900 H12 H 0.382791510 0.231627440 0.530046610 H13 H 0.436481520 0.527010960 -0.058393990 H14 H -0.237337740 0.432169420 0.106856220 O1 O 0.458243800 0.264591410 0.735684880 O2 O 0.528753110 0.652560330 -0.037197540 O3 O -0.356263750 0.527986830 0.179859140 N1 N 0.395643810 0.372755030 0.662011120 N2 N 0.445879040 0.649047730 0.111602370 N3 N -0.184397350 0.560348040 0.266148140 N4 N 0.378099640 0.281431820 0.554366460 N5 N 0.428335500 0.557724320 0.003957980 N6 N -0.201941200 0.469024520 0.158503700 #END data_T2_00819 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 12.8146 _cell_length_b 7.2594 _cell_length_c 29.343 _cell_angle_alpha 90.0 _cell_angle_beta 56.1991 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807547530 0.325102980 0.682991020 C2 C 0.805328680 0.275482980 0.632871700 C3 C 0.763057090 0.388205990 0.607975820 C4 C 0.768822950 0.317439350 0.562564880 C5 C 0.758465030 0.266929840 0.487715030 C6 C 0.732103950 0.175217020 0.725672290 C7 C 0.628231870 0.203606370 0.778826200 C8 C 0.572396120 0.048488370 0.811482460 C9 C 0.448365880 -0.157682970 0.880707440 C10 C 0.943693400 0.301363280 0.665472620 C11 C 1.017749950 0.435842910 0.667986900 C12 C 1.139887240 0.386846590 0.649987060 C13 C 1.344324290 0.376534820 0.625718570 C14 C 0.893044830 -0.001365980 0.646501050 C15 C 0.851847960 0.097850880 0.613017530 C16 C 0.857683410 0.026878680 0.567589690 C17 C 0.815450430 0.139394340 0.542664500 C18 C 0.778623340 -0.002416300 0.705818010 C19 C 0.722859160 -0.157724660 0.738439550 C20 C 0.619023350 -0.129557240 0.791582130 C21 C 0.990213010 0.123729950 0.645618250 C22 C 1.112376470 0.074513720 0.627600570 C23 C 1.186514690 0.208801990 0.630086740 H1 H 0.771412270 0.463077630 0.698411610 H2 H 0.727141830 0.525397820 0.623308630 H3 H 0.592310240 0.340796770 0.794157810 H4 H 0.981820520 0.573031490 0.683317320 H5 H 0.698607700 0.516255160 0.531533150 H6 H 0.414719470 0.127523010 0.891320350 H7 H 1.234966420 0.616606380 0.657867210 H8 H 0.929176590 -0.139340330 0.631078420 H9 H 0.893622640 -0.110302810 0.552255070 H10 H 0.758792120 -0.294907610 0.723103790 H11 H 1.148301440 -0.062671600 0.612263870 H12 H 0.833846220 -0.000148240 0.473813910 H13 H 0.549959110 -0.388880850 0.833601840 H14 H 1.370204150 0.100201390 0.600149060 O1 O 0.739870770 0.288198030 0.451875190 O2 O 0.367012120 -0.222374110 0.924433820 O3 O 1.444353670 0.420010420 0.617802460 N1 N 0.735253250 0.390904050 0.528687750 N2 N 0.469697030 0.027287030 0.865225100 N3 N 1.236927060 0.484748880 0.646873680 N4 N 0.808089200 0.112783470 0.497601770 N5 N 0.542532380 -0.250833860 0.834139060 N6 N 1.309762870 0.206627930 0.615787510 #END data_T2_00820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.2932 _cell_length_b 20.1756 _cell_length_c 73.4022 _cell_angle_alpha 90.0 _cell_angle_beta 154.1201 _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 0.217818470 0.829674050 0.618349830 C2 C 0.268032270 0.859540900 0.609160280 C3 C 0.137441400 0.895239560 0.573626600 C4 C 0.212197740 0.918387050 0.571132050 C5 C 0.260499920 0.966578430 0.552097630 C6 C 0.265153370 0.755670880 0.625800950 C7 C 0.132131460 0.704006700 0.604258690 C8 C 0.204467180 0.639773870 0.615762640 C9 C 0.248307150 0.526707070 0.622566230 C10 C 0.370143860 0.858542430 0.660299160 C11 C 0.325403100 0.893400180 0.667760400 C12 C 0.486038600 0.915714910 0.708273290 C13 C 0.692844280 0.962382570 0.768614980 C14 C 0.583201090 0.807338070 0.677146080 C15 C 0.466837430 0.847387830 0.641151440 C16 C 0.541837470 0.870518700 0.638700800 C17 C 0.411465090 0.906205790 0.603197570 C18 C 0.463959700 0.743517680 0.657792270 C19 C 0.536531710 0.679285650 0.669333540 C20 C 0.403734780 0.627592420 0.647828170 C21 C 0.568950390 0.846389330 0.692290520 C22 C 0.729800990 0.868679140 0.732834850 C23 C 0.685305580 0.903533680 0.740338770 H1 H 0.063396400 0.839114430 0.593500050 H2 H -0.016090340 0.904628750 0.548922570 H3 H -0.021404850 0.713395650 0.579552430 H4 H 0.171861220 0.902788610 0.643051490 H5 H -0.016646470 0.971732710 0.513678930 H6 H -0.027803130 0.569029610 0.578196030 H7 H 0.379164080 0.967900090 0.711898590 H8 H 0.737620030 0.797898870 0.701994090 H9 H 0.695383440 0.861136390 0.663410730 H10 H 0.690073200 0.669903080 0.694041290 H11 H 0.883337160 0.859295690 0.757540040 H12 H 0.561310190 0.936402050 0.606681980 H13 H 0.550154820 0.533698440 0.671199730 H14 H 0.957121120 0.932568140 0.804901920 O1 O 0.232153300 0.996554880 0.532732470 O2 O 0.217507040 0.467631230 0.617474920 O3 O 0.752029160 0.991527420 0.793082290 N1 N 0.124985430 0.954825770 0.540797080 N2 N 0.114541670 0.578142900 0.601141420 N3 N 0.495209970 0.951220540 0.726206980 N4 N 0.436257090 0.935797670 0.590886030 N5 N 0.425813060 0.559114710 0.651230200 N6 N 0.806481830 0.932192510 0.776295860 #END data_T2_00821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.4675 _cell_length_b 9.5562 _cell_length_c 24.3997 _cell_angle_alpha 90.0 _cell_angle_beta 143.6452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275220550 0.810028570 0.949024680 C2 C 0.168881560 0.783571860 0.923533260 C3 C 0.170207050 0.693415160 0.969134390 C4 C 0.063704580 0.683963290 0.935099970 C5 C -0.085792690 0.631256700 0.907042910 C6 C 0.227115610 0.776917400 0.862287060 C7 C 0.277409050 0.681146910 0.856371700 C8 C 0.219891920 0.666095050 0.770812350 C9 C 0.160810830 0.603069480 0.647672930 C10 C 0.298497030 0.967835510 0.964371480 C11 C 0.408796050 1.032597090 1.044305870 C12 C 0.411296120 1.178113850 1.044620030 C13 C 0.462979570 1.411432050 1.079969380 C14 C 0.083400710 0.953661590 0.807341100 C15 C 0.064512340 0.861722910 0.846443110 C16 C -0.042094020 0.852384620 0.812322750 C17 C -0.040907290 0.762296060 0.857830640 C18 C 0.122745610 0.855068750 0.785196310 C19 C 0.065105630 0.840117950 0.699558430 C20 C 0.115279690 0.744427640 0.693542670 C21 C 0.194127000 1.045987060 0.887280780 C22 C 0.196493780 1.191567050 0.887493350 C23 C 0.306684530 1.256446540 0.967350870 H1 H 0.356286320 0.749322490 1.008903630 H2 H 0.250819430 0.633071460 1.028676590 H3 H 0.358015810 0.620794980 0.915911920 H4 H 0.489396340 0.972235280 1.103843630 H5 H 0.088317980 0.538835030 1.016661680 H6 H 0.314091670 0.513040360 0.779210450 H7 H 0.590712460 1.253084050 1.174980410 H8 H 0.002330280 1.014362000 0.747461550 H9 H -0.122692500 0.912754110 0.752790290 H10 H -0.015498380 0.900479340 0.640024000 H11 H 0.115883310 1.251918620 0.827956150 H12 H -0.215099410 0.766031790 0.792548910 H13 H 0.010675700 0.740239060 0.555097700 H14 H 0.287295540 1.480280880 0.950866730 O1 O -0.139464930 0.580521760 0.912884300 O2 O 0.157082430 0.546654910 0.601010690 O3 O 0.520399770 1.518649830 1.120831350 N1 N 0.034004260 0.606088690 0.963253410 N2 N 0.245179290 0.581945960 0.741141420 N3 N 0.503935070 1.274166910 1.111326330 N4 N -0.129407820 0.728450840 0.842552530 N5 N 0.081766640 0.704307420 0.620440260 N6 N 0.340522420 1.396528830 0.990625230 #END data_T2_00822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5975 _cell_length_b 7.1921 _cell_length_c 22.8079 _cell_angle_alpha 90.0 _cell_angle_beta 100.7111 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814705720 0.434978220 0.066812860 C2 C 0.884681930 0.570913450 0.088816420 C3 C 0.966529350 0.523814590 0.108719950 C4 C 1.021066390 0.668517240 0.126948830 C5 C 1.133646740 0.851842210 0.161336940 C6 C 0.750280350 0.468752450 0.105667400 C7 C 0.719095230 0.335734190 0.139751660 C8 C 0.660569040 0.394498370 0.172157780 C9 C 0.564484030 0.419214560 0.232701590 C10 C 0.775904520 0.498623460 0.003896440 C11 C 0.766296320 0.390746670 -0.047595550 C12 C 0.729359500 0.474661890 -0.100786240 C13 C 0.673124060 0.545800690 -0.198219320 C14 C 0.766084590 0.776217240 0.063815200 C15 C 0.858226970 0.756581860 0.087185300 C16 C 0.912716660 0.901488990 0.105402130 C17 C 0.994549990 0.854617330 0.125313910 C18 C 0.723825250 0.654422050 0.104036380 C19 C 0.665282150 0.713412670 0.136433840 C20 C 0.634052560 0.580598820 0.170523020 C21 C 0.749449480 0.684293260 0.002265340 C22 C 0.712483470 0.768422960 -0.050913250 C23 C 0.702843120 0.660761560 -0.102421200 H1 H 0.835256810 0.290763250 0.068081040 H2 H 0.986957510 0.380419580 0.109973220 H3 H 0.739527870 0.192342110 0.141008760 H4 H 0.786734000 0.247357720 -0.046333830 H5 H 1.143096370 0.561151650 0.155592840 H6 H 0.622020480 0.165075830 0.220922320 H7 H 0.721500360 0.280980270 -0.173581320 H8 H 0.745538350 0.920435580 0.062549490 H9 H 0.892282640 1.044880990 0.104136040 H10 H 0.644852480 0.856807510 0.135171520 H11 H 0.692058380 0.911820890 -0.052170890 H12 H 1.066188100 1.100918060 0.150851040 H13 H 0.545110450 0.704841310 0.216179730 H14 H 0.644590400 0.820745850 -0.178322930 O1 O 1.203138960 0.901695200 0.180778450 O2 O 0.518733160 0.381471420 0.266578530 O3 O 0.649403590 0.533711250 -0.251575190 N1 N 1.105044860 0.671115370 0.148812300 N2 N 0.617646390 0.300637570 0.209927430 N3 N 0.710674740 0.409034410 -0.159080540 N4 N 1.063624080 0.961818620 0.146258380 N5 N 0.576225920 0.591341150 0.207373870 N6 N 0.669254250 0.699738300 -0.161634300 #END data_T2_00823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.4839 _cell_length_b 10.8698 _cell_length_c 24.5538 _cell_angle_alpha 90.0 _cell_angle_beta 87.8512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364725540 0.742086260 0.106528230 C2 C 0.315941660 0.810550420 0.139344820 C3 C 0.265419180 0.757792830 0.164103030 C4 C 0.226180280 0.836126510 0.192252890 C5 C 0.148824120 0.923470610 0.242718120 C6 C 0.368877650 0.803845600 0.050534890 C7 C 0.362868810 0.745452000 0.000597330 C8 C 0.368160410 0.818147860 -0.045963600 C9 C 0.372994190 0.895080720 -0.133376040 C10 C 0.423109950 0.771354840 0.133833340 C11 C 0.462689070 0.685644260 0.153956600 C12 C 0.513576140 0.731016050 0.177477320 C13 C 0.602558530 0.757520650 0.219409720 C14 C 0.384827540 0.975319050 0.112557850 C15 C 0.326879290 0.937452580 0.142625520 C16 C 0.287667630 1.015928750 0.170776470 C17 C 0.237143330 0.963323680 0.195541250 C18 C 0.379815270 0.930748600 0.053815550 C19 C 0.385117410 1.003590670 0.007270920 C20 C 0.379123370 0.945345360 -0.042675360 C21 C 0.434047620 0.898257920 0.137114100 C22 C 0.484937510 0.943781520 0.160630020 C23 C 0.524539220 0.858212920 0.180765690 H1 H 0.356227880 0.643516530 0.103980540 H2 H 0.256977690 0.659782700 0.161571800 H3 H 0.354422700 0.647443610 -0.001933870 H4 H 0.454237560 0.587637820 0.151425170 H5 H 0.152019080 0.733535430 0.226696900 H6 H 0.357253500 0.707542030 -0.117618330 H7 H 0.567407250 0.581609440 0.205365560 H8 H 0.393321280 1.073890070 0.115106680 H9 H 0.296120280 1.113933950 0.173312950 H10 H 0.393565510 1.101597560 0.009807360 H11 H 0.493380380 1.041790520 0.163165980 H12 H 0.183816260 1.102459310 0.236234480 H13 H 0.389052010 1.076465660 -0.108081210 H14 H 0.599205100 0.950533510 0.214902070 O1 O 0.103078510 0.936583710 0.269678840 O2 O 0.372647530 0.902440600 -0.182556530 O3 O 0.648665280 0.737037330 0.241666790 N1 N 0.172726720 0.814817550 0.221022100 N2 N 0.364691550 0.790506990 -0.101045170 N3 N 0.561274330 0.672710820 0.201052240 N4 N 0.189851940 1.013509730 0.226158790 N5 N 0.381816380 0.989199420 -0.095908530 N6 N 0.578399290 0.871403370 0.206189020 #END data_T2_00824 loop_ _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 37.717 _cell_length_b 8.0457 _cell_length_c 16.9962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.098111250 0.446308280 0.441603840 C2 C 0.067614310 0.327737100 0.422383260 C3 C 0.037998420 0.365234230 0.376875000 C4 C 0.013097950 0.239679650 0.366208940 C5 C -0.034923300 0.079150220 0.331323090 C6 C 0.100510010 0.452644160 0.531398350 C7 C 0.098556210 0.595195510 0.577581230 C8 C 0.101328070 0.574715510 0.658624250 C9 C 0.104381500 0.608105640 0.792983790 C10 C 0.131960950 0.360159010 0.413417210 C11 C 0.156444440 0.424915760 0.360372440 C12 C 0.185657860 0.326617990 0.342158830 C13 C 0.237510350 0.216383870 0.293328030 C14 C 0.106516630 0.156213940 0.503598730 C15 C 0.072187750 0.169896550 0.456114770 C16 C 0.047301330 0.044165390 0.445489310 C17 C 0.017682020 0.081472090 0.400018820 C18 C 0.105083430 0.294802640 0.565130150 C19 C 0.107859140 0.274123180 0.646196180 C20 C 0.105912090 0.416507750 0.692434400 C21 C 0.136534400 0.202317280 0.447148920 C22 C 0.165747320 0.103845380 0.428987180 C23 C 0.190241930 0.168410770 0.375968610 H1 H 0.094557690 0.568908660 0.415402670 H2 H 0.034469720 0.487134050 0.350819710 H3 H 0.095024720 0.717094250 0.551526640 H4 H 0.152909720 0.546813590 0.334318920 H5 H -0.029974210 0.327350950 0.294228630 H6 H 0.097563370 0.811612650 0.716879300 H7 H 0.219435290 0.452977300 0.259435160 H8 H 0.110067820 0.033611180 0.529798990 H9 H 0.050836660 -0.077738440 0.471535980 H10 H 0.111391750 0.152218320 0.672243590 H11 H 0.169276770 -0.018060230 0.455036040 H12 H -0.016678630 -0.131515690 0.392291140 H13 H 0.110859760 0.352746700 0.814942260 H14 H 0.232731280 -0.005888140 0.357499080 O1 O -0.062707900 0.034184020 0.302722380 O2 O 0.104808600 0.670231360 0.857845170 O3 O 0.264876050 0.199179940 0.257016220 N1 N -0.018785280 0.234620830 0.325205920 N2 N 0.100506450 0.687589750 0.720548300 N3 N 0.214508690 0.352151130 0.292682890 N4 N -0.011624560 -0.012512080 0.378019650 N5 N 0.107666920 0.440456700 0.773362170 N6 N 0.221669240 0.105017680 0.345496610 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.9462 _cell_length_b 7.447 _cell_length_c 22.4093 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403278690 0.923253800 0.091784650 C2 C 0.374784350 0.844268600 0.139956590 C3 C 0.350812960 0.941754160 0.180452700 C4 C 0.326838160 0.844489350 0.220963340 C5 C 0.282596450 0.750004100 0.295735460 C6 C 0.446791620 0.844268630 0.102868300 C7 C 0.483382860 0.941754600 0.112179930 C8 C 0.519983620 0.844486990 0.121492080 C9 C 0.587533980 0.750001070 0.138677820 C10 C 0.388256720 0.844267820 0.032522500 C11 C 0.375613110 0.941752040 -0.017306200 C12 C 0.362963810 0.844484420 -0.067146010 C13 C 0.339616460 0.749997790 -0.159128990 C14 C 0.403278630 0.576747850 0.091785250 C15 C 0.374784350 0.655734360 0.139956790 C16 C 0.350812880 0.558250390 0.180453250 C17 C 0.326838120 0.655516800 0.220963550 C18 C 0.446791650 0.655733170 0.102868610 C19 C 0.483382730 0.558246810 0.112180600 C20 C 0.519983680 0.655514040 0.121492420 C21 C 0.388256690 0.655732230 0.032522760 C22 C 0.375613070 0.558246410 -0.017305500 C23 C 0.362963770 0.655512270 -0.067145830 H1 H 0.403278100 1.069696470 0.091786350 H2 H 0.350811570 1.087360770 0.180446250 H3 H 0.483381070 1.087361210 0.112178190 H4 H 0.375611020 1.087358800 -0.017302450 H5 H 0.292793550 1.024052660 0.278500510 H6 H 0.571965210 1.024050030 0.134707620 H7 H 0.344989170 1.024046630 -0.137923520 H8 H 0.403278010 0.430305180 0.091787310 H9 H 0.350811240 0.412643780 0.180447420 H10 H 0.483380720 0.412640200 0.112179360 H11 H 0.375610980 0.412639650 -0.017301330 H12 H 0.292793440 0.475954980 0.278501290 H13 H 0.571965580 0.475952090 0.134707160 H14 H 0.344989940 0.475948560 -0.137923190 O1 O 0.258164640 0.750004500 0.337026920 O2 O 0.624838880 0.750000810 0.148157230 O3 O 0.326716330 0.749996830 -0.209921400 N1 N 0.299930870 0.897598700 0.266430060 N2 N 0.561063130 0.897596000 0.131936820 N3 N 0.348766660 0.897593080 -0.123083360 N4 N 0.299930830 0.602408400 0.266430350 N5 N 0.561063070 0.602405570 0.131937520 N6 N 0.348766510 0.602402380 -0.123082780 #END data_T2_00826 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 13.8292 _cell_length_b 17.5255 _cell_length_c 22.1779 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843361720 0.908090240 0.745917490 C2 C 0.864488780 0.909123940 0.678219070 C3 C 0.798409670 0.893521700 0.632520790 C4 C 0.831943270 0.897510030 0.573464310 C5 C 0.850346360 0.896301350 0.470297400 C6 C 0.915437240 0.851975470 0.773686950 C7 C 0.892208980 0.788299710 0.808276520 C8 C 0.968604050 0.744211120 0.829530200 C9 C 1.066105350 0.654284550 0.874582890 C10 C 0.871359710 0.987027960 0.769611770 C11 C 0.811058290 1.036922120 0.800752390 C12 C 0.850368030 1.106432490 0.818551310 C13 C 0.879423760 1.226164620 0.857224610 C14 C 1.020599480 0.942961240 0.722174350 C15 C 0.960924060 0.928097360 0.665300510 C16 C 0.994571790 0.932116100 0.606242560 C17 C 0.928602700 0.916527590 0.560515680 C18 C 1.011873140 0.870948900 0.760768270 C19 C 1.088373130 0.826894520 0.781997900 C20 C 1.065263770 0.763228500 0.816581540 C21 C 0.967795640 1.006001500 0.756693060 C22 C 1.007221400 1.075516560 0.774473970 C23 C 0.947027270 1.125450040 0.805602750 H1 H 0.768455910 0.893351890 0.755949980 H2 H 0.723930710 0.878875630 0.642501160 H3 H 0.817729860 0.773650020 0.818253100 H4 H 0.736579030 1.022267940 0.810724660 H5 H 0.717068050 0.871192940 0.511362340 H6 H 0.914596130 0.649630680 0.881491840 H7 H 0.743684190 1.173186660 0.865585100 H8 H 1.095504500 0.957697810 0.712137960 H9 H 1.069048230 0.946776760 0.596268280 H10 H 1.162849440 0.841551580 0.772019910 H11 H 1.081697860 1.090168980 0.764491940 H12 H 0.997419940 0.926351490 0.473805920 H13 H 1.194948450 0.704789780 0.843936760 H14 H 1.024036900 1.228344560 0.828029810 O1 O 0.833819890 0.890383030 0.416900570 O2 O 1.093260410 0.599381180 0.903047130 O3 O 0.868775490 1.287039100 0.882147240 N1 N 0.786576890 0.885654790 0.518302420 N2 N 0.971341510 0.678402250 0.864509080 N3 N 0.811482540 1.168116250 0.849646730 N4 N 0.937566690 0.915361790 0.498075660 N5 N 1.122331390 0.708108910 0.844282020 N6 N 0.962472470 1.197823160 0.829419640 #END data_T2_00827 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 25.2713 _cell_length_b 25.2713 _cell_length_c 25.2713 _cell_angle_alpha 119.1054 _cell_angle_beta 119.1054 _cell_angle_gamma 119.1054 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.586980480 0.927293120 0.779779130 C2 C 0.521191080 0.914673270 0.779570400 C3 C 0.631298020 1.047211190 0.935944650 C4 C 0.544860320 1.009697980 0.906334580 C5 C 0.471131020 1.014691630 0.932884320 C6 C 0.453663290 0.747420810 0.635983890 C7 C 0.506972030 0.739286570 0.671598250 C8 C 0.363723580 0.561070560 0.521195400 C9 C 0.185158380 0.306404190 0.324821310 C10 C 0.546956000 0.912886150 0.697477930 C11 C 0.678722960 1.043918660 0.784831010 C12 C 0.613956150 1.004911930 0.686188180 C13 C 0.580237250 1.007173450 0.585345950 C14 C 0.237284940 0.624725410 0.448845880 C15 C 0.330921390 0.750045830 0.599509150 C16 C 0.244264150 0.712337190 0.569676290 C17 C 0.354148320 0.844687890 0.725854790 C18 C 0.263392290 0.582792210 0.455921490 C19 C 0.119934120 0.404409160 0.305326200 C20 C 0.173011020 0.396059850 0.340715140 C21 C 0.356684970 0.748257610 0.517415480 C22 C 0.291687100 0.709042890 0.418560880 C23 C 0.423244580 0.839902220 0.505708750 H1 H 0.734771120 1.055167270 0.919642500 H2 H 0.778248910 1.174359670 1.075006430 H3 H 0.653921580 0.866434660 0.810663290 H4 H 0.825670890 1.171066000 0.923899720 H5 H 0.742718040 1.233823060 1.167698170 H6 H 0.480911240 0.585384630 0.611010680 H7 H 0.842609910 1.226954010 0.849539570 H8 H 0.089494260 0.496853160 0.308986650 H9 H 0.097321380 0.585199800 0.430612940 H10 H -0.027010000 0.277271340 0.166266010 H11 H 0.144740880 0.581903570 0.279503670 H12 H 0.189575210 0.755226290 0.644233060 H13 H -0.072231930 0.106786830 0.087543840 H14 H 0.289465850 0.748354850 0.326072330 O1 O 0.483073970 1.063011380 0.997379320 O2 O 0.139209750 0.211330570 0.266201700 O3 O 0.614281010 1.053999840 0.579504210 N1 N 0.611614350 1.109290580 1.028081850 N2 N 0.366721540 0.502750130 0.507370420 N3 N 0.705035910 1.102832770 0.730461080 N4 N 0.313706900 0.851531590 0.746157890 N5 N 0.068813800 0.244990900 0.225446550 N6 N 0.407128060 0.845073580 0.448537040 #END data_T2_00828 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 9.7007 _cell_length_b 9.172 _cell_length_c 35.2609 _cell_angle_alpha 90.0 _cell_angle_beta 79.4771 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582456060 0.710304280 0.667178300 C2 C 0.616477240 0.851632120 0.686583990 C3 C 0.687572030 0.862378030 0.717367590 C4 C 0.708232150 1.001588050 0.730962830 C5 C 0.768359900 1.202432400 0.763565890 C6 C 0.423383470 0.709149870 0.669638020 C7 C 0.332068420 0.600067900 0.686174370 C8 C 0.190288080 0.619419410 0.685514710 C9 C -0.049360350 0.599052690 0.691805160 C10 C 0.646156270 0.726410580 0.624385300 C11 C 0.742200610 0.631876020 0.602875600 C12 C 0.787833620 0.665784780 0.564162190 C13 C 0.894079170 0.672290110 0.500221670 C14 C 0.492719620 0.938838050 0.636581790 C15 C 0.567651530 0.975977420 0.669936330 C16 C 0.588254150 1.115313160 0.683504100 C17 C 0.659293030 1.126222490 0.714276480 C18 C 0.374557300 0.833496000 0.652990310 C19 C 0.232749610 0.853005870 0.652310590 C20 C 0.141348470 0.744054100 0.668828400 C21 C 0.597330280 0.850756850 0.607737550 C22 C 0.642882060 0.884812480 0.569012030 C23 C 0.738894640 0.790418900 0.547475830 H1 H 0.620381680 0.613722630 0.680110300 H2 H 0.725288850 0.766341000 0.730220940 H3 H 0.369783380 0.504036070 0.699030470 H4 H 0.779912940 0.535849920 0.615734890 H5 H 0.819833750 0.989757820 0.778326570 H6 H 0.071211150 0.437355090 0.712625820 H7 H 0.934945510 0.504426110 0.537237050 H8 H 0.454795210 1.035425170 0.623651910 H9 H 0.550554480 1.211342630 0.670643350 H10 H 0.195048050 0.949040400 0.639452500 H11 H 0.605177190 0.980852500 0.556157100 H12 H 0.677890190 1.351248780 0.729929380 H13 H -0.070733100 0.798844320 0.664227910 H14 H 0.792999480 0.865915620 0.488839630 O1 O 0.815077620 1.278931780 0.786177700 O2 O -0.168186130 0.553379370 0.699879870 O3 O 0.966282770 0.641483320 0.469520630 N1 N 0.773442810 1.050802960 0.760550290 N2 N 0.073189080 0.534103300 0.699099710 N3 N 0.881075810 0.596815460 0.535041620 N4 N 0.696996000 1.245491900 0.734484820 N5 N -0.003258050 0.728792730 0.673034470 N6 N 0.804629010 0.791505070 0.508976270 #END data_T2_00829 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 27.0687 _cell_length_b 12.2054 _cell_length_c 7.0245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859607410 0.351539900 0.342566570 C2 C 0.881251560 0.237092880 0.312232020 C3 C 0.900563870 0.169380420 0.453210170 C4 C 0.918547900 0.067736850 0.396389400 C5 C 0.952330470 -0.105040750 0.377876630 C6 C 0.888837550 0.428348700 0.212477080 C7 C 0.914536990 0.521487680 0.269558260 C8 C 0.938903940 0.580734810 0.128817080 C9 C 0.984458990 0.704888650 -0.044569080 C10 C 0.807099100 0.347913360 0.262316540 C11 C 0.764068470 0.373374790 0.361326600 C12 C 0.719689110 0.364918830 0.262531070 C13 C 0.638366720 0.364114050 0.166561960 C14 C 0.857228000 0.291201090 -0.009378660 C15 C 0.879956850 0.204262630 0.120738190 C16 C 0.897930330 0.102599070 0.063686340 C17 C 0.917250170 0.034830210 0.204450420 C18 C 0.887542900 0.395518250 0.020982010 C19 C 0.911903460 0.454705420 -0.119969560 C20 C 0.937606350 0.547828210 -0.063122380 C21 C 0.805804400 0.315082780 0.070821400 C22 C 0.761435030 0.306593100 -0.028199140 C23 C 0.718391350 0.332012280 0.070592480 H1 H 0.860614160 0.377037820 0.491309380 H2 H 0.901558380 0.194737010 0.601102250 H3 H 0.915534830 0.546839860 0.417452290 H4 H 0.765070290 0.398722220 0.509222850 H5 H 0.946275910 -0.021288390 0.638374480 H6 H 0.975685270 0.720210000 0.251621890 H7 H 0.658842320 0.408205440 0.444924600 H8 H 0.856223470 0.265697590 -0.158118820 H9 H 0.896925110 0.077244760 -0.084205860 H10 H 0.910901510 0.429346850 -0.267859880 H11 H 0.760437100 0.281230270 -0.176087810 H12 H 0.942512070 -0.116731230 0.081673020 H13 H 0.971920720 0.624769100 -0.305080820 H14 H 0.655078580 0.312764850 -0.111778490 O1 O 0.971344520 -0.191368290 0.420650690 O2 O 1.009966670 0.782547760 -0.087326630 O3 O 0.593815460 0.372736980 0.166571080 N1 N 0.939846860 -0.018083220 0.497437400 N2 N 0.967361960 0.675495190 0.135678130 N3 N 0.670994650 0.383685360 0.316472700 N4 N 0.937819680 -0.069486010 0.197613290 N5 N 0.965335060 0.624092080 -0.164146000 N6 N 0.668967610 0.332282090 0.016648370 #END data_T2_00830 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.3646 _cell_length_b 15.3848 _cell_length_c 11.351 _cell_angle_alpha 90.0 _cell_angle_beta 80.6307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369594940 1.265673390 0.732422710 C2 C 0.390888090 1.178107210 0.753415070 C3 C 0.418918640 1.161564620 0.836378140 C4 C 0.434914820 1.077165660 0.841775060 C5 C 0.469701110 0.951024250 0.885586970 C6 C 0.384004330 1.286653740 0.600028690 C7 C 0.406251620 1.361401080 0.553982110 C8 C 0.416457900 1.368314160 0.430342410 C9 C 0.440552570 1.410695450 0.236021570 C10 C 0.319233110 1.249710480 0.749452480 C11 C 0.287020220 1.293368970 0.829081660 C12 C 0.242754280 1.269180800 0.831155570 C13 C 0.166315950 1.254158100 0.868855060 C14 C 0.348166820 1.144961580 0.594407310 C15 C 0.379228960 1.112427900 0.678320690 C16 C 0.395202500 1.027963970 0.683626320 C17 C 0.423228570 1.011333600 0.766506190 C18 C 0.372345200 1.220973990 0.524933750 C19 C 0.382535270 1.227798910 0.401228790 C20 C 0.404771760 1.302482020 0.355073130 C21 C 0.307573920 1.184030620 0.674357620 C22 C 0.263304070 1.159767630 0.676328960 C23 C 0.231068030 1.203348920 0.755886870 H1 H 0.378652220 1.316687670 0.790752630 H2 H 0.427918340 1.212290780 0.894378850 H3 H 0.415254480 1.412124360 0.611982570 H4 H 0.296026860 1.344089110 0.887081500 H5 H 0.477283510 1.067981640 0.975970250 H6 H 0.450593760 1.488815730 0.381291760 H7 H 0.199535790 1.345490660 0.960665010 H8 H 0.339111840 1.093943890 0.536079200 H9 H 0.386193430 0.977240300 0.625635450 H10 H 0.373529320 1.177072430 0.343237620 H11 H 0.254301870 1.109038250 0.618336610 H12 H 0.443388740 0.877041670 0.757659690 H13 H 0.416698220 1.297876890 0.162980360 H14 H 0.165640920 1.154551880 0.742352420 O1 O 0.492137920 0.899542020 0.930564450 O2 O 0.457077780 1.452284260 0.149493700 O3 O 0.127331640 1.264028570 0.910471450 N1 N 0.462903370 1.038972890 0.912465470 N2 N 0.437943890 1.432609460 0.356211620 N3 N 0.203108070 1.298564850 0.898119500 N4 N 0.444648480 0.936137950 0.794889440 N5 N 0.419689290 1.329774270 0.238635450 N6 N 0.184853330 1.195729500 0.780543470 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.2201 _cell_length_b 12.726 _cell_length_c 23.752 _cell_angle_alpha 90.0 _cell_angle_beta 141.5781 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031964960 0.839222160 0.114875190 C2 C 0.094718000 0.808888360 0.131614740 C3 C 0.117831050 0.867506520 0.106698490 C4 C 0.176207400 0.826183110 0.128135090 C5 C 0.268543730 0.793540540 0.147443820 C6 C -0.025058220 0.748264490 0.061691740 C7 C -0.102684280 0.755890630 -0.022042320 C8 C -0.145068160 0.663565730 -0.059428730 C9 C -0.238685780 0.536806230 -0.148670370 C10 C 0.069138590 0.838922070 0.207737950 C11 C 0.070744420 0.922789640 0.246820820 C12 C 0.107616810 0.906727840 0.332282950 C13 C 0.160277700 0.920720250 0.469771440 C14 C 0.094695880 0.661407060 0.197361580 C15 C 0.128849910 0.712138990 0.176495720 C16 C 0.187260000 0.670705450 0.197992360 C17 C 0.210418700 0.729208860 0.173120460 C18 C 0.009073860 0.651514440 0.106572890 C19 C -0.033254490 0.559087520 0.069252500 C20 C -0.110856920 0.566591120 -0.014443520 C21 C 0.103270790 0.742172020 0.252619250 C22 C 0.140173670 0.725987510 0.338114960 C23 C 0.141828040 0.809753820 0.377268260 H1 H 0.005454290 0.914371420 0.080013420 H2 H 0.091472780 0.942230930 0.072044080 H3 H -0.129041730 0.830613540 -0.056700320 H4 H 0.044387630 0.997510670 0.212158340 H5 H 0.201590790 0.930521410 0.082940430 H6 H -0.262780300 0.695482530 -0.188148210 H7 H 0.102483600 1.046959030 0.378036400 H8 H 0.121208690 0.586257540 0.232221760 H9 H 0.213622860 0.595989280 0.232661970 H10 H -0.006890880 0.484369850 0.103918570 H11 H 0.166537620 0.651267640 0.372776400 H12 H 0.300817580 0.649256360 0.213416240 H13 H -0.163554270 0.414217360 -0.057671900 H14 H 0.201709010 0.765693050 0.508511450 O1 O 0.310088770 0.802290480 0.145685770 O2 O -0.299833290 0.493584550 -0.210365730 O3 O 0.179924200 0.955228930 0.533282790 N1 N 0.212346840 0.863076750 0.113563720 N2 N -0.222017370 0.643222060 -0.140014940 N3 N 0.119622530 0.971975910 0.389570800 N4 N 0.265787660 0.711595210 0.183834510 N5 N -0.168576520 0.491740280 -0.069744470 N6 N 0.173063580 0.820494140 0.459841590 #END data_T2_00832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5291 _cell_length_b 26.0011 _cell_length_c 9.8861 _cell_angle_alpha 90.0 _cell_angle_beta 48.506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.949303940 0.594888480 0.151792270 C2 C 0.860397020 0.622485060 0.118971390 C3 C 0.878120340 0.618443570 -0.035276490 C4 C 0.785916820 0.646769690 -0.039042380 C5 C 0.663755440 0.684926520 -0.111715250 C6 C 1.010041290 0.636971710 0.192265350 C7 C 1.153629130 0.645119840 0.099644350 C8 C 1.187311830 0.685634230 0.157535300 C9 C 1.297471570 0.746278010 0.198665050 C10 C 0.843714470 0.564576680 0.327281310 C11 C 0.847413760 0.511849520 0.348169740 C12 C 0.741168680 0.491473560 0.519590950 C13 C 0.593074080 0.439738570 0.770248590 C14 C 0.753721180 0.652465740 0.419583670 C15 C 0.753980250 0.653812850 0.264677200 C16 C 0.661654400 0.682168520 0.261108230 C17 C 0.679252590 0.678170290 0.107002140 C18 C 0.903623950 0.668299780 0.337971900 C19 C 0.937160800 0.708845470 0.396032010 C20 C 1.080647650 0.717035030 0.303579880 C21 C 0.737296900 0.595904710 0.472988060 C22 C 0.630946890 0.575574890 0.644555670 C23 C 0.634504650 0.522874090 0.665635250 H1 H 1.031961860 0.570555660 0.038612700 H2 H 0.960300910 0.594244350 -0.147794220 H3 H 1.235810860 0.620923240 -0.012882460 H4 H 0.929597320 0.487656070 0.235632200 H5 H 0.834304100 0.634212850 -0.289927530 H6 H 1.414471490 0.690376800 -0.005761640 H7 H 0.769582840 0.409742790 0.517501950 H8 H 0.671062130 0.676800220 0.532755930 H9 H 0.579461400 0.706358800 0.373649640 H10 H 0.854969000 0.733038340 0.508564510 H11 H 0.548757210 0.599770970 0.757077820 H12 H 0.524934300 0.725287550 0.133661000 H13 H 1.105102060 0.781451030 0.417829520 H14 H 0.460214630 0.500817730 0.941091690 O1 O 0.625745320 0.697327690 -0.192172600 O2 O 1.387755090 0.771091360 0.181074740 O3 O 0.540728260 0.402497370 0.868337990 N1 N 0.774028610 0.651597430 -0.168679900 N2 N 1.316710420 0.704137130 0.097108360 N3 N 0.713520320 0.441640090 0.586571210 N4 N 0.607410510 0.700647670 0.059453460 N5 N 1.150092420 0.753187640 0.325241050 N6 N 0.546901880 0.490690520 0.814704370 #END data_T2_00833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.7161 _cell_length_b 17.5144 _cell_length_c 13.2771 _cell_angle_alpha 90.0 _cell_angle_beta 58.9534 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215264590 0.663771750 0.599412590 C2 C 0.258897440 0.741907770 0.610200090 C3 C 0.247097570 0.773009980 0.712381120 C4 C 0.292946980 0.845232390 0.703935640 C5 C 0.352377690 0.960584820 0.736657180 C6 C 0.138201210 0.678687330 0.549725470 C7 C 0.024880600 0.656627010 0.601052360 C8 C -0.030805300 0.675668170 0.541733100 C9 C -0.158751360 0.692863360 0.480560630 C10 C 0.318856420 0.620725160 0.503687660 C11 C 0.357465070 0.549943410 0.516318030 C12 C 0.453749360 0.520254970 0.418297590 C13 C 0.606281740 0.447517790 0.285700440 C14 C 0.317844270 0.736904650 0.402556410 C15 C 0.314711190 0.781699330 0.503090330 C16 C 0.360630150 0.853951470 0.494505730 C17 C 0.348890550 0.885116460 0.596576870 C18 C 0.194015160 0.718479220 0.442615090 C19 C 0.138414440 0.737569460 0.383174800 C20 C 0.025138060 0.715552440 0.434374200 C21 C 0.374670590 0.660517070 0.396577170 C22 C 0.470998040 0.630885420 0.298441700 C23 C 0.509692830 0.560138900 0.310939020 H1 H 0.171911390 0.632866140 0.682611320 H2 H 0.204000220 0.742272250 0.795097460 H3 H -0.018219760 0.625894510 0.683773290 H4 H 0.314360800 0.519216950 0.599044340 H5 H 0.263997980 0.880753240 0.872434430 H6 H -0.203938140 0.635646570 0.637971390 H7 H 0.496456610 0.411047130 0.459589720 H8 H 0.361196930 0.767814730 0.319361660 H9 H 0.403743930 0.884676820 0.411778830 H10 H 0.181525210 0.768299930 0.300452390 H11 H 0.514104600 0.661621820 0.215724350 H12 H 0.426257020 0.996433530 0.561050270 H13 H -0.041678960 0.751325410 0.326585730 H14 H 0.658714310 0.526726750 0.148204590 O1 O 0.369750660 1.013273550 0.784370450 O2 O -0.244847920 0.691334100 0.476411510 O3 O 0.675080020 0.396343660 0.242124960 N1 N 0.296364760 0.892041440 0.786647480 N2 N -0.141340990 0.662781850 0.567342430 N3 N 0.513773470 0.452685030 0.400477450 N4 N 0.383753130 0.954343510 0.618944430 N5 N -0.053952910 0.725084390 0.399639680 N6 N 0.601161930 0.514987510 0.232774460 #END data_T2_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 12.061 _cell_length_b 8.2889 _cell_length_c 27.0322 _cell_angle_alpha 90.0 _cell_angle_beta 100.8675 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605228990 0.954433850 0.137682940 C2 C 0.623088270 0.880477600 0.190436040 C3 C 0.607447700 0.958732790 0.234153830 C4 C 0.628205640 0.870096680 0.278645010 C5 C 0.650648600 0.779383310 0.360426140 C6 C 0.716970450 0.933842430 0.119423100 C7 C 0.780301560 1.056985170 0.103421150 C8 C 0.880039740 1.013240130 0.088174510 C9 C 1.048228250 1.005372800 0.059702590 C10 C 0.519887310 0.845911770 0.104112540 C11 C 0.417482830 0.895106180 0.075253610 C12 C 0.351441910 0.777394410 0.047150840 C13 C 0.213667710 0.633012710 -0.005045730 C14 C 0.669971490 0.657490190 0.139036940 C15 C 0.658314640 0.718910230 0.191172650 C16 C 0.679102890 0.630083230 0.235652330 C17 C 0.663513870 0.708153650 0.279383350 C18 C 0.752197230 0.772274090 0.120159760 C19 C 0.851957500 0.728332140 0.104919770 C20 C 0.915348380 0.851296920 0.088912880 C21 C 0.555113930 0.684343220 0.104849210 C22 C 0.489138600 0.566455100 0.076752200 C23 C 0.386750010 0.615451740 0.047889140 H1 H 0.577868230 1.079930430 0.137112490 H2 H 0.580231840 1.083508520 0.233581240 H3 H 0.753090580 1.181762600 0.102852210 H4 H 0.390277830 1.019885850 0.074688850 H5 H 0.598339740 1.016478750 0.340590560 H6 H 0.962318540 1.223370640 0.065272530 H7 H 0.198277130 0.882472190 0.006008040 H8 H 0.697334440 0.531994100 0.139610840 H9 H 0.706298180 0.505299140 0.236217860 H10 H 0.879157610 0.603549720 0.105488860 H11 H 0.516345060 0.441674870 0.077325280 H12 H 0.700748210 0.546777860 0.342732180 H13 H 1.064726450 0.753669410 0.067412950 H14 H 0.300686820 0.412771590 0.008148790 O1 O 0.653292910 0.774003280 0.405384470 O2 O 1.131347690 1.045739350 0.043766740 O3 O 0.127826270 0.597989740 -0.034067300 N1 N 0.621184690 0.909680290 0.327944990 N2 N 0.961653810 1.103206690 0.070423250 N3 N 0.247000780 0.784346470 0.014976170 N4 N 0.676338910 0.656712280 0.329098320 N5 N 1.016808550 0.850238740 0.071576870 N6 N 0.302155220 0.531378130 0.016129740 #END data_T2_00835 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 39.8545 _cell_length_b 15.3751 _cell_length_c 20.0709 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441930480 0.603546590 0.796854610 C2 C 0.426357590 0.638957070 0.861014240 C3 C 0.435672850 0.616428580 0.925577010 C4 C 0.418365230 0.656069620 0.977548670 C5 C 0.398040440 0.702075170 1.078970010 C6 C 0.413016890 0.564508580 0.756629330 C7 C 0.411109120 0.479358880 0.733405470 C8 C 0.382577850 0.456370620 0.697565380 C9 C 0.341543320 0.386798010 0.636922590 C10 C 0.454031420 0.682829870 0.757579340 C11 C 0.486612950 0.697186260 0.735178620 C12 C 0.492579870 0.773730440 0.700167610 C13 C 0.515215100 0.887856310 0.641058490 C14 C 0.394567770 0.714167140 0.774424860 C15 C 0.400587510 0.699145830 0.848810070 C16 C 0.383253060 0.738860570 0.900752280 C17 C 0.392535250 0.716398350 0.965316170 C18 C 0.387246610 0.624697650 0.744425120 C19 C 0.358688770 0.601792190 0.708580610 C20 C 0.356747730 0.516699290 0.685332860 C21 C 0.428261150 0.743019090 0.745375150 C22 C 0.434192850 0.819618740 0.710353860 C23 C 0.466749960 0.834059090 0.687935090 H1 H 0.461946860 0.556795110 0.806336260 H2 H 0.455577670 0.569949740 0.934998600 H3 H 0.431012650 0.432877870 0.742831360 H4 H 0.506514950 0.650702460 0.744609430 H5 H 0.437207280 0.610935490 1.071923170 H6 H 0.385485710 0.322301190 0.667221870 H7 H 0.544481430 0.781023920 0.671025130 H8 H 0.374550660 0.760918060 0.764947570 H9 H 0.363352960 0.785350490 0.891323560 H10 H 0.338787420 0.648279950 0.699156100 H11 H 0.414289890 0.866103550 0.700933930 H12 H 0.362289750 0.785913420 1.036444030 H13 H 0.310568330 0.497279310 0.631741200 H14 H 0.469563670 0.956001070 0.635544690 O1 O 0.393948560 0.710823420 1.138355810 O2 O 0.326017590 0.331724680 0.606800630 O3 O 0.534848270 0.934230010 0.611804230 N1 N 0.421120530 0.648754310 1.046382360 N2 N 0.372738620 0.378766300 0.667838650 N3 N 0.521457820 0.807833520 0.671378140 N4 N 0.380772060 0.742992670 1.027274160 N5 N 0.332390000 0.473004470 0.648730780 N6 N 0.481109220 0.902071980 0.652270240 #END data_T2_00836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0113 _cell_length_b 12.6578 _cell_length_c 24.5702 _cell_angle_alpha 90.0 _cell_angle_beta 123.4049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553364450 0.746192940 0.825490250 C2 C 0.643216020 0.849014440 0.861334770 C3 C 0.757484130 0.910070800 0.852859670 C4 C 0.825741710 1.001352030 0.890259750 C5 C 0.971844010 1.156619850 0.939267980 C6 C 0.607228580 0.662824590 0.878312950 C7 C 0.691254740 0.567288120 0.884123970 C8 C 0.729242290 0.501939890 0.935808690 C9 C 0.819455480 0.368142800 1.011171290 C10 C 0.353599270 0.763500940 0.792623300 C11 C 0.224373900 0.752660110 0.726380000 C12 C 0.049063260 0.772036770 0.705992520 C13 C -0.254382710 0.794613240 0.648339190 C14 C 0.471435520 0.799943310 0.907098340 C15 C 0.598638110 0.878259940 0.905737750 C16 C 0.666807070 0.969560260 0.943181310 C17 C 0.781060140 1.030665580 0.934765950 C18 C 0.562650670 0.692070240 0.922716300 C19 C 0.600576910 0.626778380 0.974446580 C20 C 0.684561100 0.531253350 0.980315130 C21 C 0.309021140 0.792746750 0.837026610 C22 C 0.133696800 0.812149850 0.816702200 C23 C 0.004381660 0.801350230 0.750498580 H1 H 0.587994670 0.723479030 0.791001500 H2 H 0.791893060 0.887484330 0.818561550 H3 H 0.725676460 0.544704950 0.849828950 H4 H 0.258810840 0.730080390 0.692088690 H5 H 0.997815500 1.081700060 0.868557670 H6 H 0.858286520 0.359842810 0.934381200 H7 H -0.124788670 0.750299660 0.602211820 H8 H 0.436814710 0.822661940 0.941589030 H9 H 0.632360740 0.992147570 0.977468850 H10 H 0.566143180 0.649368870 1.008737180 H11 H 0.099278150 0.834743280 0.850996630 H12 H 0.868221170 1.166721460 0.997643950 H13 H 0.728689040 0.444862530 1.063466930 H14 H -0.254383540 0.835318860 0.731298390 O1 O 1.064863420 1.234270060 0.954042950 O2 O 0.881581560 0.286153060 1.040493100 O3 O -0.409614640 0.799004940 0.604210850 N1 N 0.940719620 1.078627410 0.894017700 N2 N 0.810229410 0.403419000 0.955593710 N3 N -0.109325800 0.768612430 0.644891920 N4 N 0.870923320 1.124417520 0.963539910 N5 N 0.740434210 0.449209340 1.025116240 N6 N -0.179121540 0.814402970 0.714414360 #END data_T2_00837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.8845 _cell_length_b 12.3582 _cell_length_c 22.1651 _cell_angle_alpha 53.8199 _cell_angle_beta 41.588 _cell_angle_gamma 52.7084 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632839880 0.983894520 0.786217740 C2 C 0.607583600 0.983950920 0.727901570 C3 C 0.708399670 0.883487620 0.680458410 C4 C 0.664167620 0.902418010 0.631128070 C5 C 0.645886930 0.885241850 0.540886970 C6 C 0.660737610 1.125059210 0.744100360 C7 C 0.806274680 1.143278630 0.710267500 C8 C 0.806758690 1.280917350 0.674561630 C9 C 0.870989180 1.482812370 0.609479100 C10 C 0.453677310 0.987938090 0.884391750 C11 C 0.425098180 0.890829330 0.968516590 C12 C 0.251424400 0.913104670 1.050794700 C13 C -0.005770700 0.902082200 1.203461220 C14 C 0.374733900 1.196330280 0.782895270 C15 C 0.467147740 1.099537490 0.726093970 C16 C 0.422734550 1.118605970 0.676781340 C17 C 0.523405220 1.018273220 0.629316290 C18 C 0.520301040 1.240646600 0.742292590 C19 C 0.520606610 1.378399340 0.706590290 C20 C 0.665996360 1.396773040 0.672749580 C21 C 0.313240460 1.103525410 0.882584090 C22 C 0.139431920 1.125948930 0.964839280 C23 C 0.110662230 1.028959630 1.048983000 H1 H 0.741924520 0.894112640 0.787619280 H2 H 0.816847070 0.794214850 0.681864800 H3 H 0.914729080 1.054006070 0.711666950 H4 H 0.533561150 0.801557270 0.969907830 H5 H 0.838011420 0.734538240 0.564106090 H6 H 1.044084020 1.281615290 0.626911540 H7 H 0.241416060 0.749943850 1.170689620 H8 H 0.265653450 1.286110490 0.781488670 H9 H 0.314262390 1.207869740 0.675395380 H10 H 0.412141350 1.467663380 0.705197530 H11 H 0.030975230 1.215214060 0.963438320 H12 H 0.429743200 1.070565750 0.558850920 H13 H 0.635814280 1.617643670 0.621658010 H14 H -0.166851830 1.085973330 1.165434640 O1 O 0.674658110 0.843766980 0.491553320 O2 O 0.945309950 1.562316510 0.574054780 O3 O -0.108941020 0.863992530 1.288267240 N1 N 0.735400120 0.824178920 0.577317900 N2 N 0.928169810 1.335907100 0.636052650 N3 N 0.177379460 0.838616370 1.144694690 N4 N 0.515517890 1.005154060 0.574487810 N5 N 0.708288120 1.516882410 0.633221930 N6 N -0.042502790 1.019591610 1.141864230 #END data_T2_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 9.7354 _cell_length_b 24.8101 _cell_length_c 23.4602 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045543470 0.823552550 0.585896100 C2 C -0.044930850 0.852150570 0.541996180 C3 C -0.069900780 0.834843080 0.486525250 C4 C -0.155645880 0.866668280 0.453094340 C5 C -0.287344660 0.903960560 0.381763730 C6 C 0.153326130 0.864771250 0.604629290 C7 C 0.295106310 0.858082170 0.601829090 C8 C 0.376143110 0.900525810 0.621086680 C9 C 0.552237810 0.957409420 0.647000140 C10 C -0.045718030 0.813506840 0.637900000 C11 C -0.071347250 0.763710320 0.663060350 C12 C -0.157768520 0.763035520 0.710281360 C13 C -0.290739140 0.740339990 0.787801610 C14 C -0.062581480 0.910962920 0.625134190 C15 C -0.103761690 0.899710610 0.563345770 C16 C -0.189570700 0.931586570 0.529953030 C17 C -0.214613580 0.914338880 0.474493550 C18 C 0.094495030 0.912331650 0.625978970 C19 C 0.175435000 0.954826690 0.645257220 C20 C 0.317175610 0.948196610 0.642485880 C21 C -0.104549360 0.861067230 0.659249690 C22 C -0.191017610 0.860454370 0.706488240 C23 C -0.216736120 0.810705990 0.731680570 H1 H 0.091238850 0.786611140 0.569311140 H2 H -0.024471690 0.798108960 0.470041420 H3 H 0.340536000 0.821349810 0.585341150 H4 H -0.025916360 0.726980050 0.646567660 H5 H -0.178270740 0.831726490 0.369637910 H6 H 0.590368550 0.880656700 0.612467950 H7 H -0.181395070 0.681931320 0.741359230 H8 H -0.108279040 0.947905400 0.641715490 H9 H -0.235013330 0.968314540 0.546445820 H10 H 0.129993020 0.991556370 0.661746000 H11 H -0.236457870 0.897186260 0.722972470 H12 H -0.349301160 0.969990780 0.431704250 H13 H 0.419338970 1.018920740 0.674535580 H14 H -0.352423190 0.820195870 0.803426390 O1 O -0.343791440 0.911391920 0.336464010 O2 O 0.665764700 0.975655890 0.655411610 O3 O -0.347907330 0.714643150 0.824696120 N1 N -0.201242860 0.861451790 0.397197770 N2 N 0.517731740 0.907223600 0.624329950 N3 N -0.204126380 0.721341940 0.744903100 N4 N -0.293355180 0.935917080 0.430625110 N5 N 0.425619540 0.981689100 0.657756950 N6 N -0.296238990 0.795807410 0.778330200 #END data_T2_00839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.4733 _cell_length_b 12.0489 _cell_length_c 15.0402 _cell_angle_alpha 64.9074 _cell_angle_beta 84.1584 _cell_angle_gamma 40.0694 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137846240 0.505642100 0.212864300 C2 C 0.188132200 0.562307890 0.200783690 C3 C 0.211175650 0.614783900 0.113427710 C4 C 0.257062100 0.661595840 0.117773050 C5 C 0.331803150 0.750426990 0.085762360 C6 C 0.224102490 0.293607160 0.315171720 C7 C 0.277414180 0.120076090 0.324022010 C8 C 0.353563480 -0.059156840 0.424596500 C9 C 0.484138290 -0.387477500 0.570175610 C10 C 0.029058480 0.654150610 0.234216230 C11 C -0.081637360 0.783838850 0.174970290 C12 C -0.169535460 0.907909480 0.207425920 C13 C -0.341725440 1.139370980 0.227282170 C14 C 0.178455540 0.495573530 0.376034290 C15 C 0.210227620 0.556829610 0.289564700 C16 C 0.256120820 0.603640420 0.294020020 C17 C 0.279208840 0.656104960 0.206760420 C18 C 0.246198230 0.288128560 0.403953350 C19 C 0.322359870 0.108932640 0.504616100 C20 C 0.375710620 -0.064648350 0.513584190 C21 C 0.051154090 0.648672350 0.322997830 C22 C -0.036691720 0.772694980 0.355563510 C23 C -0.147388840 0.902418680 0.296413110 H1 H 0.120686020 0.509897380 0.143903130 H2 H 0.194098940 0.619029910 0.044860000 H3 H 0.260344660 0.124317250 0.255453120 H4 H -0.098698250 0.788073620 0.106400210 H5 H 0.285010060 0.737284040 -0.025654290 H6 H 0.424463780 -0.304464210 0.417828820 H7 H -0.331606480 1.093383680 0.103897210 H8 H 0.195620300 0.491318370 0.444993170 H9 H 0.273173210 0.599425230 0.362584580 H10 H 0.339419350 0.104712590 0.573179570 H11 H -0.019623430 0.768467680 0.424126250 H12 H 0.349244950 0.721357970 0.232445450 H13 H 0.488697270 -0.320390600 0.675929550 H14 H -0.267371100 1.077454340 0.361998530 O1 O 0.366962270 0.800999130 0.043514080 O2 O 0.550114550 -0.567261210 0.626001880 O3 O -0.442932710 1.268733580 0.213665830 N1 N 0.289545560 0.718847180 0.046236050 N2 N 0.420001500 -0.255597200 0.461061470 N3 N -0.287205450 1.051875660 0.167435690 N4 N 0.324140490 0.710270020 0.185241470 N5 N 0.454597120 -0.264174930 0.600066900 N6 N -0.252610160 1.043298520 0.306441120 #END data_T2_00840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.2719 _cell_length_b 13.7996 _cell_length_c 22.4833 _cell_angle_alpha 90.0 _cell_angle_beta 59.2335 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315692840 0.923821280 0.189460850 C2 C 0.247129410 0.945529860 0.180713930 C3 C 0.219043660 0.885553630 0.148909640 C4 C 0.155797580 0.918515270 0.146167820 C5 C 0.054427270 0.938781170 0.128404370 C6 C 0.371468520 1.008496700 0.155944200 C7 C 0.447958450 1.001481800 0.103298710 C8 C 0.489310900 1.087415600 0.079718420 C9 C 0.580979280 1.205436840 0.023505630 C10 C 0.285705310 0.930510770 0.267106630 C11 C 0.290053510 0.857908570 0.307936030 C12 C 0.259241240 0.878235770 0.377853210 C13 C 0.217719010 0.875172560 0.494198990 C14 C 0.253148180 1.089178550 0.241187780 C15 C 0.213098870 1.035500930 0.208858670 C16 C 0.149820890 1.068566730 0.206159730 C17 C 0.121687870 1.008695470 0.174378010 C18 C 0.337437800 1.098468410 0.184089020 C19 C 0.378734840 1.184496770 0.160549370 C20 C 0.455201270 1.177596120 0.107928500 C21 C 0.251674460 1.020482460 0.295251570 C22 C 0.220830420 1.040922620 0.365186270 C23 C 0.225131610 0.968415760 0.406063400 H1 H 0.342124550 0.853936770 0.167598420 H2 H 0.245324390 0.816065130 0.127180010 H3 H 0.474237820 0.931994130 0.081565160 H4 H 0.316331550 0.788421990 0.286197730 H5 H 0.123326890 0.813722860 0.094839770 H6 H 0.605388500 1.057845670 -0.001190160 H7 H 0.272809550 0.755484180 0.429725840 H8 H 0.226713880 1.159062830 0.263047790 H9 H 0.123537040 1.138048910 0.227902920 H10 H 0.352449680 1.253979790 0.182288700 H11 H 0.194544280 1.110407070 0.386920780 H12 H 0.024394770 1.075282340 0.176660740 H13 H 0.506457300 1.319405410 0.080631610 H14 H 0.173878860 1.017044620 0.511546580 O1 O 0.007865360 0.925072400 0.110805670 O2 O 0.641023630 1.245710460 -0.015317250 O3 O 0.204195130 0.848574990 0.550662080 N1 N 0.114105380 0.878070970 0.118865440 N2 N 0.565016030 1.106421410 0.029033440 N3 N 0.253949770 0.823609210 0.432099410 N4 N 0.060823290 1.018939660 0.162932080 N5 N 0.511733850 1.247290270 0.073099740 N6 N 0.200667410 0.964478070 0.476165960 #END data_T2_00841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.462 _cell_length_b 20.1165 _cell_length_c 29.7377 _cell_angle_alpha 90.0 _cell_angle_beta 36.8854 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409819990 0.602373380 0.685286380 C2 C 0.379040100 0.558492160 0.656221290 C3 C 0.464501810 0.503091500 0.610189170 C4 C 0.417644010 0.469649940 0.589819360 C5 C 0.388954500 0.398347290 0.541004780 C6 C 0.428380120 0.673210410 0.660165100 C7 C 0.555351710 0.714292960 0.617439610 C8 C 0.550001040 0.777357180 0.600385940 C9 C 0.597903860 0.884157390 0.557701510 C10 C 0.261014430 0.602142110 0.770723640 C11 C 0.247247300 0.583441430 0.820958530 C12 C 0.101124070 0.586702300 0.896886180 C13 C -0.110783180 0.583126400 1.025806770 C14 C 0.174368900 0.641458160 0.730971080 C15 C 0.250930800 0.579758290 0.681078500 C16 C 0.203910560 0.546349530 0.660751900 C17 C 0.289236850 0.490965480 0.614734360 C18 C 0.300270170 0.694476720 0.685022340 C19 C 0.294757740 0.757551330 0.668002800 C20 C 0.421593910 0.798672860 0.625300790 C21 C 0.132904240 0.623408350 0.795580980 C22 C -0.013345030 0.626699690 0.871521330 C23 C -0.027282860 0.608017800 0.921801170 H1 H 0.509329540 0.585853770 0.665976940 H2 H 0.563431910 0.486666800 0.590999570 H3 H 0.654287200 0.697866630 0.598244910 H4 H 0.346189430 0.567013430 0.801757760 H5 H 0.566984590 0.386326240 0.518996160 H6 H 0.758271280 0.831088830 0.534288750 H7 H 0.109471860 0.555481410 0.962830730 H8 H 0.074862480 0.657975150 0.750276910 H9 H 0.104960890 0.562772450 0.679956980 H10 H 0.195813410 0.773972710 0.687202860 H11 H -0.112282740 0.643119760 0.890715350 H12 H 0.194551550 0.448149960 0.591259670 H13 H 0.385837090 0.892913530 0.606553480 H14 H -0.262960860 0.617306570 1.035094330 O1 O 0.408566170 0.353085970 0.507168510 O2 O 0.659800190 0.937254870 0.527262190 O3 O -0.192355170 0.575255060 1.090121130 N1 N 0.475319680 0.413813970 0.545562150 N2 N 0.654255970 0.829835280 0.559857440 N3 N 0.047390530 0.572057330 0.960707750 N4 N 0.274737340 0.447110550 0.584481440 N5 N 0.453674050 0.863131780 0.598776280 N6 N -0.153191870 0.605353760 0.999626830 #END data_T2_00842 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 35.4456 _cell_length_b 35.4456 _cell_length_c 7.4861 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667758680 0.325599760 -0.192914440 C2 C 0.660961480 0.367641880 -0.159884740 C3 C 0.653489480 0.394655690 -0.290083360 C4 C 0.648091960 0.431585620 -0.232584260 C5 C 0.637231960 0.495418530 -0.208418440 C6 C 0.706231960 0.316609700 -0.110709700 C7 C 0.736838080 0.300707080 -0.199555840 C8 C 0.769524550 0.294707630 -0.100687110 C9 C 0.828945510 0.279309160 -0.000171290 C10 C 0.638599790 0.304599570 -0.079756210 C11 C 0.612328000 0.278610430 -0.142586130 C12 C 0.588121050 0.262524810 -0.017699520 C13 C 0.542538720 0.228513210 0.130833490 C14 C 0.671446610 0.343226750 0.141063010 C15 C 0.662968090 0.377232670 0.021832820 C16 C 0.657571160 0.414164740 0.079554230 C17 C 0.650103200 0.441198710 -0.050444250 C18 C 0.708238630 0.326200590 0.071008960 C19 C 0.740919770 0.320216390 0.170085560 C20 C 0.771535900 0.304320780 0.081453230 C21 C 0.640606390 0.314190460 0.101962600 C22 C 0.616409760 0.298119610 0.227053200 C23 C 0.590132270 0.272137860 0.164440120 H1 H 0.666200160 0.318151430 -0.334063790 H2 H 0.651936750 0.387245910 -0.430421420 H3 H 0.735286470 0.293299970 -0.339897330 H4 H 0.610777840 0.271206360 -0.282931720 H5 H 0.637049850 0.467872450 -0.457137670 H6 H 0.812562640 0.270020210 -0.266482450 H7 H 0.550354670 0.223525660 -0.146557340 H8 H 0.673005320 0.350677620 0.282209320 H9 H 0.659117750 0.421569300 0.219899970 H10 H 0.742467480 0.327623570 0.310427940 H11 H 0.617959070 0.305529710 0.367391860 H12 H 0.642883310 0.495754450 0.071142720 H13 H 0.818396100 0.297901350 0.261799220 H14 H 0.556188680 0.251407070 0.381724020 O1 O 0.630679280 0.528014820 -0.245364940 O2 O 0.861202050 0.268144840 0.005053670 O3 O 0.516807000 0.207081590 0.162562360 N1 N 0.640307510 0.464778480 -0.324456990 N2 N 0.804481560 0.279715300 -0.146126950 N3 N 0.559225240 0.236216410 -0.033943140 N4 N 0.643449210 0.479794900 -0.039939640 N5 N 0.807623390 0.294731940 0.138390240 N6 N 0.562366950 0.251233030 0.250574380 #END data_T2_00843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.6287 _cell_length_b 19.7308 _cell_length_c 12.4635 _cell_angle_alpha 69.7573 _cell_angle_beta 67.6325 _cell_angle_gamma 36.427 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078208000 0.609107690 0.376253750 C2 C 0.141061400 0.604941370 0.244201280 C3 C 0.266480290 0.509383310 0.181942930 C4 C 0.305662730 0.523200590 0.061689930 C5 C 0.415664510 0.500939350 -0.134935050 C6 C 0.116941200 0.651711100 0.416592470 C7 C 0.222097670 0.595480950 0.499315120 C8 C 0.240992430 0.648642960 0.524081970 C9 C 0.313530120 0.698998400 0.595103710 C10 C -0.128367320 0.703771480 0.397434940 C11 C -0.229468960 0.691305020 0.464008670 C12 C -0.416877690 0.788237300 0.472614120 C13 C -0.725090350 0.919373310 0.513802480 C14 C -0.075287180 0.803735510 0.273108920 C15 C 0.057544250 0.710838680 0.188080260 C16 C 0.096595580 0.724792400 0.067785040 C17 C 0.221951390 0.629344070 0.005438400 C18 C 0.033423780 0.757609010 0.360471050 C19 C 0.052211350 0.810892220 0.385155810 C20 C 0.157281350 0.754786580 0.467830310 C21 C -0.211884980 0.809669510 0.341313410 C22 C -0.399354130 0.906715060 0.349850110 C23 C -0.500588970 0.894380590 0.416362760 H1 H 0.143083640 0.526850910 0.419842070 H2 H 0.330963350 0.427603260 0.225290740 H3 H 0.286592680 0.513696630 0.542656580 H4 H -0.164959730 0.609515640 0.507343020 H5 H 0.502060040 0.364373460 -0.014521310 H6 H 0.408540030 0.545702610 0.653839570 H7 H -0.542295940 0.747444790 0.579381560 H8 H -0.140154160 0.885988690 0.229513940 H9 H 0.032077090 0.806582870 0.024446620 H10 H -0.012295400 0.892678500 0.341811210 H11 H -0.463846790 0.988496560 0.306498810 H12 H 0.259263350 0.672232840 -0.177673990 H13 H 0.165740410 0.853563360 0.490689160 H14 H -0.785093080 1.055304980 0.416230860 O1 O 0.499524770 0.459338160 -0.227985940 O2 O 0.376673940 0.697508790 0.649871770 O3 O -0.872179170 0.962478780 0.552062980 N1 N 0.421523910 0.447561220 -0.024969990 N2 N 0.334068180 0.617166190 0.600193180 N3 N -0.555328990 0.805879770 0.530576450 N4 N 0.290759960 0.613365920 -0.112839370 N5 N 0.203305240 0.782970620 0.512323280 N6 N -0.686092500 0.971684440 0.442706460 #END data_T2_00844 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 16.5277 _cell_length_b 16.5277 _cell_length_c 38.3312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091968990 -0.086203320 0.172521930 C2 C 0.175503290 -0.121805470 0.180239940 C3 C 0.192876590 -0.203243120 0.185642930 C4 C 0.273088220 -0.223506060 0.192329660 C5 C 0.393693700 -0.287614450 0.204118140 C6 C 0.076564420 -0.022517370 0.200707190 C7 C 0.010728950 -0.020453350 0.223328560 C8 C 0.007710920 0.042808840 0.247234010 C9 C -0.025290650 0.132850590 0.290795170 C10 C 0.100281310 -0.039838620 0.138169910 C11 C 0.054411240 -0.052361750 0.108203160 C12 C 0.071367960 -0.003695940 0.079507260 C13 C 0.075235170 0.059403690 0.025987430 C14 C 0.203752140 0.022662870 0.174797570 C15 C 0.236324510 -0.062571160 0.181478090 C16 C 0.316595210 -0.082752790 0.188161510 C17 C 0.334050870 -0.164134080 0.193570670 C18 C 0.137386050 0.036717290 0.201945400 C19 C 0.134448990 0.100038120 0.225847180 C20 C 0.068673670 0.102180970 0.248475120 C21 C 0.161103020 0.019396040 0.139408080 C22 C 0.178130500 0.068129110 0.110721830 C23 C 0.132330450 0.055675930 0.080748250 H1 H 0.044728230 -0.132214950 0.171560730 H2 H 0.145901810 -0.248987800 0.184683100 H3 H -0.036242750 -0.066201420 0.222370670 H4 H 0.007442910 -0.098113630 0.107247620 H5 H 0.284512670 -0.352097250 0.199744000 H6 H -0.099072750 0.032844050 0.279094500 H7 H -0.007026850 -0.034411360 0.036664110 H8 H 0.250996360 0.068670860 0.175759840 H9 H 0.363566340 -0.037003550 0.189114160 H10 H 0.181423110 0.145784060 0.226801740 H11 H 0.225107810 0.113871600 0.111678810 H12 H 0.461329410 -0.179894320 0.203343520 H13 H 0.077742860 0.205048350 0.282693690 H14 H 0.169788800 0.137792920 0.040263880 O1 O 0.443463320 -0.339410770 0.210285380 O2 O -0.060355520 0.166189550 0.314504070 O3 O 0.060547850 0.077846370 -0.003912580 N1 N 0.310762880 -0.297231120 0.198769140 N2 N -0.048031500 0.062831150 0.272995910 N3 N 0.038049240 -0.000061160 0.046234850 N4 N 0.405991420 -0.204487270 0.200707680 N5 N 0.047197310 0.155574780 0.274934620 N6 N 0.133278160 0.092682540 0.048173460 #END data_T2_00845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 17.2468 _cell_length_b 9.5934 _cell_length_c 12.438 _cell_angle_alpha 95.8339 _cell_angle_beta 115.8371 _cell_angle_gamma 110.0519 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.878849550 0.821766070 0.228455840 C2 C 0.879342650 0.705701250 0.304190060 C3 C 0.927570160 0.742852070 0.434069940 C4 C 0.918970570 0.619882400 0.485323240 C5 C 0.927927810 0.462832460 0.614252290 C6 C 0.914163980 0.779570670 0.142082100 C7 C 0.991688690 0.878844660 0.135630990 C8 C 1.012383360 0.818013610 0.050513280 C9 C 1.075393760 0.775650340 -0.072240660 C10 C 0.773873190 0.785221130 0.143396190 C11 C 0.733428440 0.889228060 0.138087480 C12 C 0.636125160 0.833128480 0.054121890 C13 C 0.481358760 0.799494450 -0.066500450 C14 C 0.777719130 0.536895330 0.088518610 C15 C 0.824317400 0.550702900 0.228049880 C16 C 0.815641540 0.427564620 0.279190960 C17 C 0.863817350 0.464523680 0.409006080 C18 C 0.859138500 0.624571260 0.065941480 C19 C 0.879758930 0.563553800 -0.019249440 C20 C 0.957230270 0.662654520 -0.025804010 C21 C 0.718847570 0.630221610 0.067255560 C22 C 0.621499460 0.573939010 -0.016792150 C23 C 0.580972020 0.677770120 -0.022195150 H1 H 0.921591470 0.942158340 0.287600550 H2 H 0.970058170 0.862561760 0.492867730 H3 H 1.034181500 0.998551020 0.194435490 H4 H 0.775927090 1.008930740 0.196899650 H5 H 0.999489810 0.706428600 0.686415500 H6 H 1.134489000 0.992818740 0.057920530 H7 H 0.590654110 1.014635330 0.063201760 H8 H 0.734980110 0.416499760 0.029380690 H9 H 0.773136660 0.307860860 0.220382030 H10 H 0.837258780 0.443846780 -0.078051800 H11 H 0.579005200 0.454228270 -0.075587430 H12 H 0.839523140 0.255824650 0.465064790 H13 H 0.974521340 0.542215720 -0.163432660 H14 H 0.430687740 0.564031950 -0.158151090 O1 O 0.948102770 0.419001300 0.706523520 O2 O 1.125407850 0.795160830 -0.118973670 O3 O 0.411116890 0.823809900 -0.112024120 N1 N 0.956680550 0.615277740 0.608380840 N2 N 1.082965360 0.883156530 0.020508170 N3 N 0.574279050 0.903576290 0.025420230 N4 N 0.870526760 0.372594950 0.489167280 N5 N 0.996811980 0.640473370 -0.098704940 N6 N 0.488125350 0.660892930 -0.093792980 #END data_T2_00846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5829 _cell_length_b 15.6822 _cell_length_c 11.4242 _cell_angle_alpha 134.088 _cell_angle_beta 76.3377 _cell_angle_gamma 79.642 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879931270 0.773542860 0.426868980 C2 C 0.939424070 0.782045390 0.534741470 C3 C 1.067187030 0.712687870 0.461504160 C4 C 1.102611380 0.734258670 0.583090660 C5 C 1.208310090 0.734346450 0.722422480 C6 C 0.783891580 0.729300250 0.441836880 C7 C 0.780851770 0.615567170 0.290458440 C8 C 0.685436090 0.592765360 0.333892110 C9 C 0.549661780 0.510975500 0.328990790 C10 C 0.804101150 0.919951710 0.541078950 C11 C 0.818090070 0.966537330 0.473169230 C12 C 0.739716240 1.104093110 0.600094070 C13 C 0.635399160 1.318259160 0.749286820 C14 C 0.715603090 0.935353700 0.773503110 C15 C 0.850012770 0.870086950 0.723345440 C16 C 0.885312800 0.891776020 0.845149810 C17 C 1.012992270 0.822504960 0.772133120 C18 C 0.694479750 0.817342200 0.630442000 C19 C 0.598975810 0.794657180 0.674108190 C20 C 0.595816780 0.681011510 0.522934820 C21 C 0.714689310 1.007993870 0.729684310 C22 C 0.636215030 1.145626110 0.856816680 C23 C 0.650097280 1.192339270 0.789136150 H1 H 0.949383790 0.705155360 0.280372570 H2 H 1.136235770 0.644703900 0.315847140 H3 H 0.849906100 0.547576920 0.144800880 H4 H 0.887150760 0.898539390 0.327510660 H5 H 1.303585350 0.616522010 0.437944310 H6 H 0.700583720 0.412033540 0.077757090 H7 H 0.779099910 1.151096980 0.462546550 H8 H 0.646156500 1.003737500 0.920000360 H9 H 0.816255990 0.959782520 0.990813990 H10 H 0.529924450 0.862657480 0.819771810 H11 H 0.567169460 1.213618660 1.002479280 H12 H 1.043653460 0.872472070 0.986244770 H13 H 0.440649630 0.667984860 0.626057440 H14 H 0.519165950 1.407046610 1.010846270 O1 O 1.291425660 0.710029020 0.747168680 O2 O 0.499413990 0.441456660 0.274087550 O3 O 0.602551940 1.412167740 0.779487930 N1 N 1.219326080 0.682688990 0.557217610 N2 N 0.655297450 0.491402300 0.220303180 N3 N 0.728713210 1.182698390 0.580211330 N4 N 1.079333790 0.820536840 0.852517160 N5 N 0.515305520 0.629249620 0.515602770 N6 N 0.588721180 1.320546170 0.875511350 #END data_T2_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 11.8932 _cell_length_b 15.0824 _cell_length_c 14.7339 _cell_angle_alpha 90.0 _cell_angle_beta 59.5864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339991620 0.707054920 0.148012140 C2 C 0.325399200 0.802825160 0.186603470 C3 C 0.239814560 0.865616250 0.186337520 C4 C 0.241303440 0.949502090 0.224979030 C5 C 0.206051380 1.095124230 0.279290040 C6 C 0.483667530 0.695478850 0.064097810 C7 C 0.531199760 0.667997090 -0.039210180 C8 C 0.665832520 0.661581260 -0.103626340 C9 C 0.876291640 0.640538620 -0.239501660 C10 C 0.316844720 0.648494080 0.240691590 C11 C 0.224070450 0.581531230 0.285898190 C12 C 0.218355150 0.535630860 0.370037020 C13 C 0.169784660 0.441719800 0.508337110 C14 C 0.494920290 0.744548740 0.217244400 C15 C 0.409696080 0.823225400 0.224272840 C16 C 0.411285530 0.907113300 0.262962040 C17 C 0.325796210 0.969949780 0.262736020 C18 C 0.567965050 0.715879330 0.101767290 C19 C 0.702672420 0.709494740 0.037415220 C20 C 0.750325750 0.682029110 -0.065869560 C21 C 0.401142140 0.668894560 0.278361250 C22 C 0.395542390 0.623028650 0.362522930 C23 C 0.302847730 0.556078460 0.407793970 H1 H 0.274513890 0.691212120 0.118752560 H2 H 0.174705650 0.849853710 0.157252870 H3 H 0.466091660 0.652241120 -0.068297580 H4 H 0.158963650 0.565782840 0.256807190 H5 H 0.101381510 1.034262530 0.216368640 H6 H 0.714987140 0.618079460 -0.258582980 H7 H 0.068166280 0.436081630 0.426070910 H8 H 0.560396540 0.760397520 0.246503650 H9 H 0.476382550 0.922861900 0.292062430 H10 H 0.767770300 0.725249760 0.066512840 H11 H 0.460642180 0.638790970 0.391616630 H12 H 0.346445160 1.093569450 0.325879260 H13 H 0.960051570 0.677384360 -0.149072320 H14 H 0.313232050 0.495387290 0.535580120 O1 O 0.163254010 1.169895580 0.298857320 O2 O 0.969183470 0.623256440 -0.324956080 O3 O 0.119617650 0.384223680 0.574297570 N1 N 0.170420660 1.026091540 0.235924150 N2 N 0.744379710 0.636812090 -0.208343360 N3 N 0.139383490 0.466556360 0.432047130 N4 N 0.302405140 1.058032430 0.294903650 N5 N 0.876364400 0.668753530 -0.149364140 N6 N 0.271368030 0.498497740 0.491026700 #END data_T2_00848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7831 _cell_length_b 19.5787 _cell_length_c 15.9212 _cell_angle_alpha 90.0 _cell_angle_beta 132.0416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442429540 0.169525510 0.365724400 C2 C 0.276725270 0.167763630 0.356767760 C3 C 0.117403590 0.129384290 0.279896280 C4 C -0.018197280 0.134827400 0.285424760 C5 C -0.278848550 0.125750280 0.259633760 C6 C 0.469994470 0.244496010 0.353121940 C7 C 0.473197420 0.270656300 0.273171990 C8 C 0.500178060 0.340651110 0.275632410 C9 C 0.539598360 0.450699930 0.244189910 C10 C 0.609502960 0.149629550 0.487572270 C11 C 0.729964050 0.096005350 0.520673790 C12 C 0.874219160 0.086192810 0.636211140 C13 C 1.130073080 0.048947820 0.813462280 C14 C 0.484715980 0.247494960 0.512361790 C15 C 0.299733740 0.210186880 0.436553450 C16 C 0.164205400 0.215678820 0.442190840 C17 C 0.004864650 0.177349250 0.365395950 C18 C 0.493002870 0.286919610 0.432907990 C19 C 0.519999390 0.356951680 0.435468190 C20 C 0.523239750 0.383173200 0.355603520 C21 C 0.632511430 0.192053080 0.567358490 C22 C 0.776765730 0.182300380 0.682968960 C23 C 0.897281180 0.128714550 0.716182210 H1 H 0.424551710 0.136573390 0.303749440 H2 H 0.099650830 0.096616700 0.218286320 H3 H 0.455430360 0.237889710 0.211556190 H4 H 0.712180410 0.063240150 0.459050980 H5 H -0.249556730 0.071077120 0.158820790 H6 H 0.499752500 0.368568020 0.144689540 H7 H 1.040290940 0.000758300 0.665849670 H8 H 0.502581320 0.280446790 0.574332720 H9 H 0.181990840 0.248438720 0.503819030 H10 H 0.537770830 0.389712610 0.497090630 H11 H 0.794521150 0.215062990 0.744584450 H12 H -0.182668220 0.194407900 0.390769720 H13 H 0.566645270 0.491899060 0.376639880 H14 H 1.107181830 0.124090110 0.897798730 O1 O -0.429156320 0.108996510 0.223310020 O2 O 0.555034000 0.499729720 0.204758640 O3 O 1.264977350 0.016631700 0.889265380 N1 N -0.190191010 0.104423020 0.222956530 N2 N 0.510675740 0.382693430 0.209727920 N3 N 1.016318020 0.038664690 0.697210040 N4 N -0.154166310 0.170845550 0.347878000 N5 N 0.546699270 0.449116120 0.334648920 N6 N 1.052341850 0.105087270 0.822131400 #END data_T2_00849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 26.099 _cell_length_b 8.1748 _cell_length_c 26.8427 _cell_angle_alpha 22.5568 _cell_angle_beta 35.8517 _cell_angle_gamma 48.8391 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263766320 0.339452800 0.185116640 C2 C 0.357539370 0.751023770 -0.016751730 C3 C 0.419226630 1.058873610 -0.117640580 C4 C 0.501344880 1.412176420 -0.300379030 C5 C 0.643978780 2.044477560 -0.601928880 C6 C 0.186201320 0.414178740 0.195058480 C7 C 0.103787280 0.438791290 0.272292410 C8 C 0.041769950 0.508739750 0.267732140 C9 C -0.081603690 0.618035670 0.295035920 C10 C 0.272402590 -0.091729540 0.277518050 C11 C 0.262509550 -0.492421900 0.424036650 C12 C 0.273038920 -0.847858380 0.488766260 C13 C 0.283562460 -1.523635350 0.643942980 C14 C 0.300091800 0.420123800 0.039561170 C15 C 0.377303970 0.794916050 -0.095948280 C16 C 0.459430680 1.148157440 -0.278737350 C17 C 0.521155510 1.456170750 -0.379759740 C18 C 0.205966040 0.458071950 0.115861250 C19 C 0.143991940 0.528076780 0.111193630 C20 C 0.061580480 0.552735150 0.188351060 C21 C 0.292167440 -0.047836590 0.198320780 C22 C 0.302713810 -0.403136600 0.262938790 C23 C 0.292849480 -0.803864480 0.409385840 H1 H 0.248416530 0.305374560 0.246626340 H2 H 0.403961880 1.024927550 -0.056462810 H3 H 0.088525840 0.404881860 0.333457660 H4 H 0.247251640 -0.526288540 0.485187520 H5 H 0.584656950 1.840004560 -0.426453890 H6 H -0.079620160 0.534044760 0.394736410 H7 H 0.254711200 -1.426564580 0.714120480 H8 H 0.315446130 0.454231990 -0.021960010 H9 H 0.474695340 1.182010410 -0.339888990 H10 H 0.159259790 0.561965680 0.050029740 H11 H 0.317984690 -0.369205730 0.201761010 H12 H 0.642115950 1.967607430 -0.656690840 H13 H -0.022162770 0.661637670 0.164503280 H14 H 0.312168180 -1.298965690 0.483885910 O1 O 0.717276000 2.381506800 -0.746536250 O2 O -0.155213330 0.666158370 0.332062290 O3 O 0.283920590 -1.908935640 0.751533920 N1 N 0.576496720 1.770924590 -0.437307800 N2 N -0.044852050 0.549415730 0.330798480 N3 N 0.267845290 -1.284557590 0.629580670 N4 N 0.607442490 1.839646960 -0.561306760 N5 N -0.013906050 0.618141260 0.206798470 N6 N 0.298791430 -1.215832960 0.505580720 #END data_T2_00850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6832 _cell_length_b 24.3399 _cell_length_c 9.6688 _cell_angle_alpha 90.0 _cell_angle_beta 102.2537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581952370 0.589387510 0.700675560 C2 C 0.528894140 0.636050340 0.777390050 C3 C 0.399971770 0.648159770 0.767483930 C4 C 0.371197980 0.692502780 0.846038450 C5 C 0.274362150 0.760279060 0.952377030 C6 C 0.671571100 0.616305420 0.616454140 C7 C 0.662638700 0.611815080 0.471184420 C8 C 0.753890340 0.639549600 0.414352970 C9 C 0.878569540 0.676666870 0.270841490 C10 C 0.667272570 0.555007350 0.815828740 C11 C 0.654693010 0.498980420 0.838237720 C12 C 0.742288060 0.475167280 0.949131400 C13 C 0.860214190 0.417149680 1.115177000 C14 C 0.760176410 0.646719750 0.858069260 C15 C 0.625866180 0.667244790 0.863028120 C16 C 0.597225590 0.711613530 0.941683260 C17 C 0.468395430 0.723769720 0.931875690 C18 C 0.768543710 0.647500140 0.702092620 C19 C 0.859894410 0.675269560 0.645385660 C20 C 0.851087970 0.670816740 0.500190060 C21 C 0.764245210 0.586202040 0.901467480 C22 C 0.851947680 0.562434590 1.012437710 C23 C 0.839485340 0.506434130 1.034968510 H1 H 0.506627110 0.565158800 0.634157070 H2 H 0.325084420 0.624063040 0.701352800 H3 H 0.587745580 0.587721900 0.405051120 H4 H 0.579793280 0.474891400 0.772101400 H5 H 0.166927390 0.702916810 0.813278710 H6 H 0.720088440 0.626364900 0.189333860 H7 H 0.703261460 0.388784520 0.962335210 H8 H 0.835495790 0.670951210 0.924588340 H9 H 0.672122300 0.735700450 1.007830570 H10 H 0.934785490 0.699359980 0.711530800 H11 H 0.926832730 0.586529180 1.078579450 H12 H 0.448839540 0.793603920 1.062241700 H13 H 1.002002770 0.717051160 0.438296620 H14 H 0.985175550 0.479471450 1.211296430 O1 O 0.194048490 0.789073970 0.987399990 O2 O 0.920598100 0.688522660 0.167892920 O3 O 0.898485520 0.376479240 1.183187590 N1 N 0.255439720 0.715421470 0.860492050 N2 N 0.772847930 0.643822450 0.276859630 N3 N 0.757132790 0.421591000 0.999881900 N4 N 0.407269990 0.764262960 0.994576750 N5 N 0.924677810 0.692664250 0.410944100 N6 N 0.908962830 0.470432750 1.133966840 #END data_T2_00851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7923 _cell_length_b 18.4994 _cell_length_c 13.9213 _cell_angle_alpha 90.0 _cell_angle_beta 116.7721 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177994810 0.566939440 0.124664820 C2 C 0.251235880 0.566584240 0.203416730 C3 C 0.302819800 0.566597390 0.175812950 C4 C 0.366307500 0.566260370 0.259701380 C5 C 0.478288530 0.565775700 0.365851600 C6 C 0.148385860 0.500810050 0.152613100 C7 C 0.113473970 0.445495810 0.082283710 C8 C 0.090441490 0.389825440 0.123436280 C9 C 0.042741480 0.287230600 0.150711150 C10 C 0.148825380 0.633016060 0.153609120 C11 C 0.114307170 0.688880280 0.084129710 C12 C 0.091673900 0.744417470 0.126134210 C13 C 0.044714250 0.847068060 0.154983500 C14 C 0.199147490 0.566328400 0.323022100 C15 C 0.262744940 0.566251810 0.311343070 C16 C 0.326230940 0.565921150 0.395349590 C17 C 0.377843350 0.565927220 0.367878650 C18 C 0.159895040 0.500477490 0.260540160 C19 C 0.136885490 0.444819600 0.301822730 C20 C 0.101977380 0.389492030 0.231613790 C21 C 0.160334610 0.632683630 0.261536260 C22 C 0.137718520 0.688203900 0.303667470 C23 C 0.103209690 0.744084340 0.234311210 H1 H 0.169057350 0.567197010 0.040834820 H2 H 0.293927460 0.566860880 0.092458700 H3 H 0.104585900 0.445756150 -0.001068470 H4 H 0.105423960 0.689136730 0.000779800 H5 H 0.437077990 0.566332810 0.196972730 H6 H 0.038327830 0.311328180 0.000008240 H7 H 0.040150580 0.823860690 0.003927970 H8 H 0.208089270 0.566069510 0.406854210 H9 H 0.335116160 0.565671260 0.478700440 H10 H 0.145774890 0.444566580 0.385175600 H11 H 0.146612470 0.687946770 0.387022630 H12 H 0.470536820 0.565366380 0.510731100 H13 H 0.071785160 0.310362100 0.313766040 H14 H 0.073608180 0.822893450 0.317685960 O1 O 0.536942900 0.565600230 0.394601820 O2 O 0.013204250 0.230673250 0.135898880 O3 O 0.015606420 0.903853370 0.141050900 N1 N 0.427655860 0.566167380 0.260959080 N2 N 0.054678710 0.327634190 0.076725350 N3 N 0.056365910 0.807035600 0.080382880 N4 N 0.445675760 0.565646980 0.429940640 N5 N 0.072698940 0.327113490 0.245707160 N6 N 0.074386140 0.806515120 0.249364830 #END data_T2_00852 loop_ _symmetry_equiv_pos_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 12.8758 _cell_length_b 11.7659 _cell_length_c 16.2768 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430015410 0.471754340 0.916192770 C2 C 0.533541850 0.531635990 0.932055990 C3 C 0.564142040 0.581731150 1.005635890 C4 C 0.661852150 0.632120910 1.007655860 C5 C 0.812883140 0.725017460 1.042624740 C6 C 0.380961260 0.532090560 0.842543670 C7 C 0.283235790 0.582584330 0.840840810 C8 C 0.252590470 0.633359550 0.767558690 C9 C 0.166735610 0.726950360 0.663556630 C10 C 0.457184020 0.351852180 0.886902650 C11 C 0.423585140 0.250795640 0.922518790 C12 C 0.457088800 0.149985660 0.886569700 C13 C 0.489631890 -0.036187120 0.851471820 C14 C 0.549396260 0.472238780 0.788857370 C15 C 0.598496970 0.531899400 0.862772610 C16 C 0.696269600 0.582267140 0.864704370 C17 C 0.726958350 0.632384900 0.938211430 C18 C 0.445916790 0.532354150 0.773259830 C19 C 0.415364890 0.583120430 0.699907880 C20 C 0.317696680 0.633623880 0.698114040 C21 C 0.522139690 0.352115640 0.817618810 C22 C 0.555713370 0.251331900 0.781586570 C23 C 0.522194830 0.150249570 0.817125410 H1 H 0.379563970 0.471552500 0.970009340 H2 H 0.513976260 0.581515200 1.059143820 H3 H 0.233072980 0.582376400 0.894350490 H4 H 0.373425490 0.250597250 0.976030400 H5 H 0.691158110 0.703252310 1.127270360 H6 H 0.099604300 0.705011300 0.780230200 H7 H 0.395235350 0.006371600 0.952277800 H8 H 0.599851750 0.472446210 0.735043190 H9 H 0.746435210 0.582458330 0.811196300 H10 H 0.465533370 0.583319510 0.646401530 H11 H 0.605884610 0.251540570 0.728081780 H12 H 0.879992770 0.704018300 0.925853180 H13 H 0.288437590 0.705775490 0.578812050 H14 H 0.584068310 0.007137610 0.750859370 O1 O 0.878310700 0.776244840 1.081110460 O2 O 0.101339230 0.778542850 0.625293260 O3 O 0.489641430 -0.139070620 0.851272760 N1 N 0.715607510 0.688449460 1.069555350 N2 N 0.162282470 0.690109280 0.744942310 N3 N 0.438783460 0.036615630 0.905856870 N4 N 0.817308590 0.688861760 0.961077570 N5 N 0.263983790 0.690522300 0.636464600 N6 N 0.540484990 0.037028330 0.797379120 #END data_T2_00853 loop_ _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 41.6252 _cell_length_b 30.3927 _cell_length_c 7.1717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410064110 0.535837150 0.070095180 C2 C 0.421982230 0.579336570 0.152108170 C3 C 0.431994780 0.615919990 0.050878960 C4 C 0.442012870 0.652512560 0.151873520 C5 C 0.460507220 0.720043850 0.249979590 C6 C 0.431607150 0.499947080 0.152114210 C7 C 0.449719120 0.469762230 0.050889670 C8 C 0.467834870 0.439569630 0.151892250 C9 C 0.501268990 0.383845540 0.250008440 C10 C 0.376598560 0.528229480 0.152112590 C11 C 0.348455310 0.521843950 0.050887790 C12 C 0.320304680 0.515460410 0.151888300 C13 C 0.268349860 0.503680740 0.250001390 C14 C 0.410064320 0.535838810 0.429898090 C15 C 0.421982310 0.579337400 0.347877290 C16 C 0.431994970 0.615921790 0.449099430 C17 C 0.442012930 0.652513420 0.348097780 C18 C 0.431607260 0.499947910 0.347884580 C19 C 0.449719320 0.469764130 0.449114320 C20 C 0.467835030 0.439570460 0.348116930 C21 C 0.376598640 0.528230350 0.347883100 C22 C 0.348455580 0.521845780 0.449110210 C23 C 0.320304720 0.515461260 0.348112130 H1 H 0.410064700 0.535837720 -0.081967120 H2 H 0.431991270 0.615918370 -0.100315220 H3 H 0.449717650 0.469762660 -0.100304500 H4 H 0.348456300 0.521846630 -0.100306530 H5 H 0.456244090 0.704477440 -0.034584270 H6 H 0.493558890 0.396684280 -0.034558000 H7 H 0.280323740 0.506404280 -0.034564040 H8 H 0.410065040 0.535840720 0.581960390 H9 H 0.431991610 0.615921780 0.600293600 H10 H 0.449717980 0.469766100 0.600308500 H11 H 0.348456720 0.521849770 0.600304520 H12 H 0.456244340 0.704480020 0.534546310 H13 H 0.493558730 0.396685970 0.534572840 H14 H 0.280324120 0.506405890 0.534566930 O1 O 0.470720310 0.757336650 0.249976390 O2 O 0.519727700 0.353067420 0.250011160 O3 O 0.239657790 0.497183100 0.250002710 N1 N 0.453256790 0.693580660 0.096723090 N2 N 0.488164200 0.405679300 0.096747910 N3 N 0.288709940 0.508295510 0.096741980 N4 N 0.453256870 0.693582010 0.403241130 N5 N 0.488164470 0.405680780 0.403266090 N6 N 0.288710100 0.508297040 0.403260450 #END data_T2_00854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.7974 _cell_length_b 10.1797 _cell_length_c 13.8088 _cell_angle_alpha 79.5173 _cell_angle_beta 90.9285 _cell_angle_gamma 107.2796 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697368920 0.990371930 0.159137600 C2 C 0.756149030 0.887274920 0.229165890 C3 C 0.738383910 0.748539980 0.222193610 C4 C 0.800497900 0.671620170 0.293468050 C5 C 0.880237000 0.502650350 0.390865290 C6 C 0.606783690 1.042830760 0.223406290 C7 C 0.463383880 1.034909820 0.211599470 C8 C 0.399844950 1.088847620 0.278031640 C9 C 0.247699280 1.161392930 0.366480440 C10 C 0.826386150 1.116270890 0.120019060 C11 C 0.867670530 1.170064720 0.021282710 C12 C 0.988865570 1.285722580 0.000765000 C13 C 1.177667830 1.472172410 -0.071259290 C14 C 0.839501610 1.100412460 0.298332220 C15 C 0.833483600 0.947148340 0.304901720 C16 C 0.895692770 0.870330140 0.376250500 C17 C 0.878012350 0.731632740 0.369379930 C18 C 0.684118600 1.102704420 0.299142730 C19 C 0.620694470 1.156701010 0.365658030 C20 C 0.477359190 1.148860170 0.353943880 C21 C 0.903721320 1.176144610 0.195755460 C22 C 1.024979940 1.291855260 0.175340510 C23 C 1.066379880 1.345735110 0.076676680 H1 H 0.637299560 0.943861310 0.100312020 H2 H 0.678667480 0.702310120 0.163694790 H3 H 0.403663890 0.988670180 0.153105480 H4 H 0.807945910 1.123813770 -0.037205560 H5 H 0.758380330 0.461482480 0.267076340 H6 H 0.179294950 1.064575960 0.244745490 H7 H 1.030690030 1.349064260 -0.155996830 H8 H 0.899570430 1.146914230 0.357161250 H9 H 0.955428990 0.916580980 0.434734700 H10 H 0.680427140 1.202942280 0.424147020 H11 H 1.084707620 1.338085720 0.233835310 H12 H 0.983203740 0.635543150 0.487252030 H13 H 0.404118490 1.238639740 0.464920160 H14 H 1.255511800 1.523126950 0.064178950 O1 O 0.902868920 0.392769340 0.423690640 O2 O 0.142283950 1.184908020 0.394353180 O3 O 1.260542290 1.558550660 -0.131993020 N1 N 0.803646520 0.533756590 0.308275970 N2 N 0.261972470 1.097863560 0.287396880 N3 N 1.058324690 1.363995050 -0.087450650 N4 N 0.924730350 0.627501130 0.426856380 N5 N 0.383055950 1.191607350 0.405977780 N6 N 1.179408660 1.457739080 0.031130180 #END data_T2_00855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.4116 _cell_length_b 25.8908 _cell_length_c 15.4241 _cell_angle_alpha 90.0 _cell_angle_beta 83.9294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408546790 1.393417460 0.149906270 C2 C 0.383211440 1.444016550 0.114593000 C3 C 0.407887120 1.493121810 0.128263790 C4 C 0.377940530 1.534448180 0.090383860 C5 C 0.346509460 1.614121540 0.042993680 C6 C 0.349242280 1.367865600 0.201861040 C7 C 0.345343340 1.352929570 0.288935300 C8 C 0.286818830 1.330195650 0.324469210 C9 C 0.202653250 1.291639290 0.412559590 C10 C 0.426738240 1.358887850 0.070528600 C11 C 0.488008050 1.336420820 0.047153650 C12 C 0.494669590 1.306158320 -0.027791320 C13 C 0.530811450 1.253709920 -0.143602410 C14 C 0.311369360 1.379554990 0.058179500 C15 C 0.330337110 1.436473860 0.064684360 C16 C 0.300333700 1.477779130 0.026742950 C17 C 0.324943320 1.526887970 0.040359140 C18 C 0.296367550 1.360322910 0.151952180 C19 C 0.237788800 1.337586830 0.187413360 C20 C 0.233821370 1.322635460 0.274444610 C21 C 0.373863550 1.351345170 0.020619590 C22 C 0.380454030 1.321078130 -0.054367560 C23 C 0.441672520 1.298598110 -0.077815960 H1 H 0.449616060 1.399277910 0.188672660 H2 H 0.448726520 1.498943630 0.166802780 H3 H 0.386180720 1.358754990 0.327476500 H4 H 0.528842960 1.342250310 0.085697720 H5 H 0.424503500 1.605850030 0.120697000 H6 H 0.292805470 1.310611930 0.459032710 H7 H 0.593234240 1.275900570 -0.050138580 H8 H 0.270299090 1.373698040 0.019413520 H9 H 0.259502580 1.471950750 -0.011808010 H10 H 0.196955670 1.331761960 0.148864610 H11 H 0.339618240 1.315257110 -0.092913230 H12 H 0.270789840 1.583922480 -0.024395050 H13 H 0.139092010 1.288683160 0.313940560 H14 H 0.439520050 1.253972080 -0.195229670 O1 O 0.343785650 1.660207270 0.030635680 O2 O 0.170812020 1.272425950 0.475013920 O3 O 0.565406610 1.226841100 -0.193753040 N1 N 0.389839280 1.587322190 0.090827610 N2 N 0.266647190 1.311167380 0.407305650 N3 N 0.547656520 1.278685930 -0.068947960 N4 N 0.307053410 1.575512520 0.012684950 N5 N 0.183861080 1.299357990 0.329163210 N6 N 0.464870460 1.266876510 -0.147090690 #END data_T2_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 _cell_length_a 26.372 _cell_length_b 7.1425 _cell_length_c 12.4962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.882645680 0.056806840 0.025639350 C2 C 0.859621470 0.100869560 0.135134540 C3 C 0.835205790 -0.026145840 0.202057470 C4 C 0.816802380 0.041763560 0.298901990 C5 C 0.780200670 0.082000350 0.464572130 C6 C 0.857355200 0.190501000 -0.053712040 C7 C 0.831026260 0.138871020 -0.145614870 C8 C 0.810715130 0.282185010 -0.207634470 C9 C 0.770600070 0.461576230 -0.335154950 C10 C 0.938294400 0.116219140 0.031883540 C11 C 0.980022320 0.002110690 0.011996570 C12 C 1.027783750 0.082925300 0.022019300 C13 C 1.113302570 0.146966090 0.027465740 C14 C 0.893360220 0.403630260 0.078846070 C15 C 0.865451340 0.289576580 0.164084230 C16 C 0.847064440 0.357709300 0.260945230 C17 C 0.822645830 0.230909250 0.327919050 C18 C 0.863185030 0.379209270 -0.024762190 C19 C 0.842885000 0.522730110 -0.086726300 C20 C 0.816558430 0.471331220 -0.178617470 C21 C 0.944124290 0.304927470 0.060833540 C22 C 0.991880910 0.385967760 0.070884650 C23 C 1.033627210 0.272070580 0.051036260 H1 H 0.878116170 -0.089770750 0.003155500 H2 H 0.830708880 -0.171887720 0.179698320 H3 H 0.826525840 -0.006871300 -0.167969960 H4 H 0.975517690 -0.143632060 -0.010354120 H5 H 0.780836690 -0.179775890 0.387650450 H6 H 0.772051950 0.167727270 -0.344507280 H7 H 1.085790750 -0.120307210 -0.012503370 H8 H 0.897887320 0.550206380 0.101335220 H9 H 0.851572320 0.503447220 0.283302970 H10 H 0.847389430 0.668467630 -0.064364610 H11 H 0.996381130 0.531705380 0.093250190 H12 H 0.797784910 0.368823950 0.471811890 H13 H 0.789000960 0.716327960 -0.260347690 H14 H 1.102738950 0.428294130 0.071655840 O1 O 0.758374640 0.051994260 0.548048710 O2 O 0.746841860 0.508417690 -0.413598510 O3 O 1.158915580 0.130097370 0.022479810 N1 N 0.791129300 -0.044440510 0.382675940 N2 N 0.782905850 0.280608160 -0.302165960 N3 N 1.076370510 0.011201620 0.008351280 N4 N 0.800257250 0.251020250 0.428002900 N5 N 0.792033490 0.576069060 -0.256838710 N6 N 1.085498310 0.306662670 0.053678690 #END data_T2_00857 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 22.235 _cell_length_b 22.235 _cell_length_c 22.235 _cell_angle_alpha 118.307 _cell_angle_beta 118.307 _cell_angle_gamma 118.307 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.496714570 0.606633950 0.839124500 C2 C 0.409656050 0.529686710 0.821639320 C3 C 0.470158830 0.562627030 0.920957370 C4 C 0.371797800 0.479570380 0.884830210 C5 C 0.259607850 0.376897890 0.877271810 C6 C 0.392820490 0.471263820 0.682945930 C7 C 0.439155870 0.455052640 0.665609650 C8 C 0.326628270 0.322843810 0.512804900 C9 C 0.188305950 0.129478870 0.289926320 C10 C 0.494395400 0.677852870 0.848000500 C11 C 0.626141270 0.835361420 0.969479090 C12 C 0.599046140 0.876916460 0.955529810 C13 C 0.618396830 1.004249310 0.988925310 C14 C 0.214077150 0.400278830 0.598136150 C15 C 0.255872810 0.417408810 0.690517300 C16 C 0.157343180 0.334238710 0.654237800 C17 C 0.217657090 0.367031510 0.753403420 C18 C 0.239036180 0.358985010 0.551822950 C19 C 0.126336900 0.226661880 0.398887370 C20 C 0.172487040 0.210304330 0.381377540 C21 C 0.340611050 0.565574150 0.716877590 C22 C 0.313323950 0.606971720 0.702758060 C23 C 0.444905790 0.764377900 0.824103340 H1 H 0.616163430 0.693843080 0.940972970 H2 H 0.588933370 0.649352410 1.022230350 H3 H 0.557926580 0.541771250 0.766881070 H4 H 0.744907510 0.922071910 1.070748420 H5 H 0.491238640 0.550798760 1.054464060 H6 H 0.425966740 0.324294980 0.516749840 H7 H 0.819710170 1.125141990 1.156693980 H8 H 0.094625860 0.313065750 0.496288390 H9 H 0.038581430 0.247537660 0.552977840 H10 H 0.007571380 0.139954140 0.297625810 H11 H 0.194553660 0.520255510 0.601493820 H12 H 0.044167360 0.224389720 0.673272570 H13 H -0.021104000 -0.002113000 0.135557790 H14 H 0.372638350 0.798732000 0.775500520 O1 O 0.240213690 0.351272810 0.909387050 O2 O 0.154488990 0.053785260 0.203137050 O3 O 0.671644650 1.105645600 1.043669350 N1 N 0.393765710 0.482990240 0.957140060 N2 N 0.332704250 0.271109640 0.454167280 N3 N 0.701001350 1.020196130 1.052734590 N4 N 0.152985560 0.307195540 0.751840890 N5 N 0.091923620 0.095314220 0.248867810 N6 N 0.460220700 0.844400910 0.847435200 #END data_T2_00858 loop_ _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 13.6831 _cell_length_b 23.3702 _cell_length_c 9.5693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087802940 0.148631290 0.714441510 C2 C 0.063902120 0.200761240 0.624017060 C3 C 0.123911720 0.248101180 0.603437390 C4 C 0.088752590 0.291283470 0.516915940 C5 C 0.065405250 0.372805610 0.386040560 C6 C 0.004628690 0.143537420 0.820527860 C7 C 0.014783430 0.142757010 0.965230070 C8 C -0.070240850 0.137801770 1.044021560 C9 C -0.185609490 0.130477310 1.218228400 C10 C 0.079090050 0.096513690 0.618539100 C11 C 0.151867630 0.056207600 0.593356350 C12 C 0.129484630 0.011720670 0.502213820 C13 C 0.129727570 -0.068560920 0.362785750 C14 C -0.081523390 0.141208440 0.597122860 C15 C -0.028228500 0.196722350 0.560183900 C16 C -0.063494220 0.239885670 0.473592110 C17 C -0.003592200 0.287235200 0.452934300 C18 C -0.087502570 0.139498580 0.756694420 C19 C -0.172624440 0.134541530 0.835383300 C20 C -0.162585950 0.133753570 0.980040110 C21 C -0.013041210 0.092474830 0.554705410 C22 C -0.035539310 0.047992170 0.463510590 C23 C 0.037140050 0.007672370 0.438232290 H1 H 0.159364850 0.151770390 0.764022490 H2 H 0.195067980 0.251215050 0.652729530 H3 H 0.085938830 0.145875390 1.014523020 H4 H 0.223021940 0.059331170 0.642650740 H5 H 0.194063420 0.359419520 0.501618080 H6 H -0.035740070 0.137561370 1.263487300 H7 H 0.252955170 -0.044645520 0.480311810 H8 H -0.153085110 0.138073230 0.547539880 H9 H -0.134644360 0.236761330 0.424285910 H10 H -0.243775430 0.131421590 0.786077920 H11 H -0.106691690 0.044877280 0.414207200 H12 H -0.073774230 0.347678030 0.316045200 H13 H -0.303578000 0.125818560 1.077915190 H14 H -0.014883410 -0.056387730 0.294741200 O1 O 0.078010040 0.418942550 0.331432890 O2 O -0.223820560 0.127539590 1.332096690 O3 O 0.155364990 -0.111771650 0.303436150 N1 N 0.128589320 0.343224970 0.474753170 N2 N -0.086367040 0.135710320 1.187395520 N3 N 0.183662670 -0.034732260 0.454862690 N4 N -0.015660620 0.336901210 0.374808690 N5 N -0.230617160 0.129386930 1.087451170 N6 N 0.039412530 -0.041055760 0.354917900 #END data_T2_00859 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 15.8317 _cell_length_b 15.8317 _cell_length_c 15.8317 _cell_angle_alpha 89.7558 _cell_angle_beta 89.7558 _cell_angle_gamma 89.7558 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.899008610 0.516621690 0.214583090 C2 C 0.863094630 0.490043070 0.300472680 C3 C 0.788825430 0.520164950 0.337047860 C4 C 0.766893050 0.487922200 0.415987500 C5 C 0.703569660 0.455656160 0.543195760 C6 C 0.988431730 0.548529320 0.231305600 C7 C 1.019576760 0.627847910 0.209718070 C8 C 1.103083610 0.644806460 0.230474180 C9 C 1.234349080 0.703336570 0.250292020 C10 C 0.909185360 0.435397480 0.163486380 C11 C 0.873668460 0.419577150 0.084890670 C12 C 0.890490860 0.341372340 0.048628830 C13 C 0.898680260 0.224267960 -0.036782300 C14 C 0.992143330 0.405650900 0.289926110 C15 C 0.913769400 0.429663710 0.341466740 C16 C 0.891904530 0.397345330 0.420435430 C17 C 0.817685590 0.427402430 0.457076880 C18 C 1.039106870 0.488149670 0.272300030 C19 C 1.122656820 0.505026960 0.293106650 C20 C 1.153876370 0.584286760 0.271563770 C21 C 0.959860440 0.375017680 0.204480800 C22 C 0.976748090 0.296757050 0.168278810 C23 C 0.941283290 0.280852670 0.089718070 H1 H 0.859645940 0.563521450 0.182743700 H2 H 0.749688010 0.566790760 0.305380510 H3 H 0.980437630 0.674476310 0.178056640 H4 H 0.834527570 0.466208840 0.053236080 H5 H 0.650358840 0.543884030 0.459022420 H6 H 1.136291040 0.770632730 0.190860410 H7 H 0.828971610 0.332043800 -0.071940040 H8 H 1.031503190 0.358752190 0.321770500 H9 H 0.931039800 0.350708040 0.452088630 H10 H 1.161790450 0.458392270 0.324765640 H11 H 1.015880410 0.250125720 0.199944520 H12 H 0.797677930 0.368352080 0.578198620 H13 H 1.283611250 0.595100420 0.310034980 H14 H 0.976292320 0.156512450 0.047235420 O1 O 0.654575670 0.454548070 0.602098840 O2 O 1.292818330 0.752363490 0.249876660 O3 O 0.889166130 0.176303760 -0.095287610 N1 N 0.698662030 0.503704820 0.469300580 N2 N 1.153192680 0.715806760 0.218476610 N3 N 0.865753720 0.305569540 -0.027353700 N4 N 0.778004050 0.409168060 0.533485440 N5 N 1.232534640 0.621270230 0.282662010 N6 N 0.945095640 0.211032740 0.036831600 #END data_T2_00860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.6455 _cell_length_b 11.9399 _cell_length_c 24.031 _cell_angle_alpha 90.0 _cell_angle_beta 96.9049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028554360 0.176921290 0.627263790 C2 C 0.068576090 0.195401060 0.573938250 C3 C 0.119102730 0.120159960 0.550769560 C4 C 0.149575100 0.152765240 0.501830500 C5 C 0.214588020 0.165864420 0.422762980 C6 C 0.055061520 0.275026440 0.666128320 C7 C 0.094233210 0.266756770 0.720495580 C8 C 0.113338440 0.366348160 0.749109990 C9 C 0.157361540 0.503065810 0.813169690 C10 C -0.062405620 0.191551430 0.610375030 C11 C -0.122001020 0.113075260 0.617841420 C12 C -0.201684680 0.142438730 0.599539450 C13 C -0.339984600 0.149542370 0.577007630 C14 C -0.007156320 0.368807430 0.581424240 C15 C 0.049145750 0.299806520 0.548996970 C16 C 0.079578970 0.332534510 0.500035560 C17 C 0.130099580 0.257413380 0.476831200 C18 C 0.035631170 0.379432630 0.641186900 C19 C 0.054709120 0.479133490 0.669760970 C20 C 0.093863080 0.470996660 0.724110710 C21 C -0.081836060 0.295957600 0.585433510 C22 C -0.161524780 0.325450900 0.567107190 C23 C -0.221160210 0.247086640 0.574540200 H1 H 0.043648820 0.095824710 0.646635700 H2 H 0.134100280 0.039523900 0.570031480 H3 H 0.109236560 0.186121100 0.739756130 H4 H -0.106990770 0.032440160 0.637100580 H5 H 0.225601550 0.023143840 0.474360140 H6 H 0.173202920 0.331852030 0.831780360 H7 H -0.282107020 0.008194510 0.615562930 H8 H -0.022246570 0.449903240 0.562050160 H9 H 0.064564310 0.413164660 0.480772420 H10 H 0.039700170 0.559764070 0.650496500 H11 H -0.176526870 0.406082440 0.547841560 H12 H 0.169114770 0.326666270 0.401851880 H13 H 0.116714740 0.635374930 0.759272860 H14 H -0.338594000 0.311718130 0.543055740 O1 O 0.255867620 0.144203100 0.386001920 O2 O 0.187036520 0.549670530 0.855451910 O3 O -0.410979490 0.124562890 0.571458510 N1 N 0.200499860 0.099497240 0.468372130 N2 N 0.151497440 0.388259070 0.802695130 N3 N -0.274392770 0.085529830 0.600465560 N4 N 0.170077480 0.262966020 0.429321210 N5 N 0.121075540 0.551728010 0.763644110 N6 N -0.304814910 0.248998790 0.561414430 #END data_T2_00861 loop_ _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 13.7827 _cell_length_b 21.5289 _cell_length_c 17.6916 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446441660 0.690410890 0.962032700 C2 C 0.412986440 0.755386780 0.985372620 C3 C 0.465457800 0.810128290 0.976420680 C4 C 0.422146010 0.864764970 1.001408610 C5 C 0.384037010 0.965651470 1.032723830 C6 C 0.441319510 0.650399460 1.033373440 C7 C 0.517625490 0.616846400 1.064800910 C8 C 0.498148130 0.583164510 1.130171100 C9 C 0.504023030 0.521052540 1.236002770 C10 C 0.368466320 0.665301040 0.908627390 C11 C 0.383507840 0.644302290 0.835153350 C12 C 0.302751270 0.623183240 0.795595010 C13 C 0.195528770 0.584260690 0.707770490 C14 C 0.276012590 0.690200090 1.022404570 C15 C 0.320255770 0.755271970 1.018220950 C16 C 0.276831310 0.809894910 1.043238620 C17 C 0.329199740 0.864649930 1.034333270 C18 C 0.348588320 0.650284670 1.066222100 C19 C 0.328997030 0.616613160 1.131619560 C20 C 0.405201800 0.583049470 1.163096060 C21 C 0.275735010 0.665186300 0.941475970 C22 C 0.194880510 0.644068980 0.901971770 C23 C 0.209805190 0.623068170 0.828519570 H1 H 0.518470080 0.690502020 0.936518890 H2 H 0.537070470 0.810214090 0.951044750 H3 H 0.589240230 0.616935920 1.039428530 H4 H 0.455125180 0.644396000 0.809785290 H5 H 0.516899870 0.942551650 0.981552260 H6 H 0.626744740 0.535515210 1.167649970 H7 H 0.344318610 0.593398260 0.684054420 H8 H 0.203985230 0.690112920 1.047920220 H9 H 0.205210600 0.809803830 1.068600750 H10 H 0.257378340 0.616525700 1.156985210 H11 H 0.123264390 0.643985400 0.927341950 H12 H 0.247317780 0.942218110 1.077047410 H13 H 0.357162200 0.535180280 1.263144630 H14 H 0.074736670 0.593063430 0.779550210 O1 O 0.388655790 1.021396100 1.040925920 O2 O 0.532926500 0.486774810 1.285347600 O3 O 0.161977930 0.562808360 0.650175440 N1 N 0.453350220 0.926184200 1.001181390 N2 N 0.556101070 0.545455180 1.175260850 N3 N 0.291930280 0.599579710 0.722923390 N4 N 0.308160670 0.926004460 1.052612330 N5 N 0.410911650 0.545275720 1.226692170 N6 N 0.146740600 0.599400260 0.774354540 #END data_T2_00862 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 15.3002 _cell_length_b 18.2505 _cell_length_c 9.7869 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458395780 0.359702690 0.086667740 C2 C 0.554077660 0.347419480 0.125776420 C3 C 0.604052930 0.392481650 0.209784720 C4 C 0.690261010 0.371720830 0.233096390 C5 C 0.833559340 0.362151950 0.302601590 C6 C 0.455717000 0.361185550 -0.069551620 C7 C 0.422976150 0.417831380 -0.149830060 C8 C 0.426441770 0.408651210 -0.290838140 C9 C 0.417026180 0.420450280 -0.524579490 C10 C 0.409446740 0.290400950 0.129935330 C11 C 0.337823550 0.287525230 0.217437280 C12 C 0.302402870 0.218809680 0.244259240 C13 C 0.221222790 0.120730340 0.320269200 C14 C 0.522826220 0.242576320 -0.021332800 C15 C 0.589134170 0.283690850 0.067013170 C16 C 0.675362760 0.262849180 0.090252560 C17 C 0.725399030 0.307844020 0.174196610 C18 C 0.490773820 0.297456590 -0.128315370 C19 C 0.494286880 0.288197580 -0.269363310 C20 C 0.461579970 0.344774410 -0.349738370 C21 C 0.444503570 0.226671880 0.071171740 C22 C 0.409133860 0.157892230 0.097904410 C23 C 0.337540770 0.154932980 0.185359610 H1 H 0.431168640 0.409204250 0.132312690 H2 H 0.576971630 0.441695400 0.255174680 H3 H 0.395901010 0.467047710 -0.104440820 H4 H 0.310755520 0.336744710 0.262825240 H5 H 0.753622290 0.449630030 0.365210970 H6 H 0.372276860 0.502998960 -0.392074550 H7 H 0.193038160 0.228607970 0.381401900 H8 H 0.550058950 0.193076370 -0.066975720 H9 H 0.702430830 0.213626650 0.044876390 H10 H 0.521360990 0.238977590 -0.314740280 H11 H 0.436214850 0.108675350 0.052525470 H12 H 0.855537140 0.264361300 0.194377480 H13 H 0.474189870 0.317729620 -0.562908980 H14 H 0.294951900 0.043339270 0.210565910 O1 O 0.902991170 0.374505000 0.357248090 O2 O 0.402109630 0.444597510 -0.637395540 O3 O 0.166700070 0.084203600 0.378526230 N1 N 0.756842030 0.403272440 0.309836430 N2 N 0.400148470 0.453197520 -0.398518420 N3 N 0.232475120 0.196540080 0.324942510 N4 N 0.811730410 0.303491730 0.217830280 N5 N 0.455037380 0.353416990 -0.490524780 N6 N 0.287363980 0.096759340 0.232936380 #END data_T2_00863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.2945 _cell_length_b 18.6244 _cell_length_c 16.8319 _cell_angle_alpha 33.1911 _cell_angle_beta 94.9782 _cell_angle_gamma 95.2019 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409408830 0.799851680 0.362394900 C2 C 0.423354510 0.949673060 0.220065660 C3 C 0.559745580 1.023639200 0.134064290 C4 C 0.548014390 1.159442500 0.007989460 C5 C 0.591049280 1.383093890 -0.207192310 C6 C 0.359329910 0.766177970 0.476710450 C7 C 0.441885810 0.685827260 0.606556910 C8 C 0.376294760 0.667270330 0.696380660 C9 C 0.319920890 0.606033830 0.879647290 C10 C 0.265283590 0.758903310 0.341670670 C11 C 0.268776490 0.672479080 0.357911090 C12 C 0.124109060 0.647856560 0.334089210 C13 C -0.078205470 0.575432030 0.307604080 C14 C 0.145827450 0.909824480 0.291132530 C15 C 0.279939440 1.009509150 0.181291910 C16 C 0.268020450 1.145354080 0.055193020 C17 C 0.404265930 1.219417740 -0.030874520 C18 C 0.215914040 0.826014520 0.437936490 C19 C 0.150157740 0.807543670 0.527684540 C20 C 0.232546160 0.727245740 0.657516780 C21 C 0.121867580 0.818739940 0.302896520 C22 C -0.022949880 0.794194700 0.279039430 C23 C -0.019639170 0.707831600 0.295225340 H1 H 0.520808260 0.753378350 0.392508870 H2 H 0.670497350 0.977419960 0.164009740 H3 H 0.552644440 0.639616010 0.636497640 H4 H 0.379543260 0.626276870 0.387846860 H5 H 0.773027910 1.251479690 -0.105713610 H6 H 0.524800180 0.540068490 0.889297230 H7 H 0.160332220 0.512082970 0.365559490 H8 H 0.034433650 0.956305770 0.261011920 H9 H 0.157251270 1.191559500 0.025246920 H10 H 0.039395300 0.853756900 0.497733900 H11 H -0.133704550 0.840416540 0.249084530 H12 H 0.356098800 1.425432680 -0.218435200 H13 H 0.107869000 0.714018810 0.776578000 H14 H -0.256597960 0.686033860 0.252840940 O1 O 0.654505620 1.490041450 -0.315292000 O2 O 0.328464100 0.555637480 0.991596430 O3 O -0.150233130 0.518894840 0.303684050 N1 N 0.658287120 1.260357640 -0.100134640 N2 N 0.426110880 0.594928840 0.830574970 N3 N 0.085183920 0.568719980 0.340725410 N4 N 0.433740400 1.354043720 -0.160843270 N5 N 0.201564650 0.688615590 0.769866000 N6 N -0.139362700 0.662406780 0.280016180 #END data_T2_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 _cell_length_a 23.292 _cell_length_b 10.0497 _cell_length_c 24.2216 _cell_angle_alpha 90.0 _cell_angle_beta 118.7447 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118227090 0.998071090 0.292512470 C2 C 0.149689940 1.074243530 0.259251910 C3 C 0.184020470 1.018223400 0.231269480 C4 C 0.208988550 1.104875740 0.203279850 C5 C 0.259171940 1.202515040 0.151634490 C6 C 0.147681300 1.055944350 0.359003040 C7 C 0.180331850 0.984536170 0.414919260 C8 C 0.203611800 1.055797090 0.470844810 C9 C 0.250670140 1.125025100 0.574063000 C10 C 0.045893950 1.037609560 0.259270320 C11 C -0.007041150 0.950789980 0.231304760 C12 C -0.069366330 1.006635660 0.203323840 C13 C -0.180299660 1.047414670 0.151681980 C14 C 0.101546090 1.251909580 0.292503830 C15 C 0.140613690 1.212357270 0.259247230 C16 C 0.165558280 1.299165170 0.231259900 C17 C 0.199891200 1.243310560 0.203275120 C18 C 0.138605100 1.194058990 0.358998430 C19 C 0.161869520 1.265480920 0.414909610 C20 C 0.194514610 1.194232240 0.470840240 C21 C 0.036817670 1.175724300 0.259265610 C22 C -0.025503280 1.231733170 0.231295250 C23 C -0.078463730 1.145070180 0.203319110 H1 H 0.125278610 0.890792880 0.292515560 H2 H 0.191022990 0.911555020 0.231269870 H3 H 0.187338980 0.877869370 0.414919930 H4 H -0.000028520 0.844124940 0.231305980 H5 H 0.259749220 0.995205190 0.163544140 H6 H 0.251959700 0.924260740 0.550278210 H7 H -0.142585650 0.853212950 0.163579240 H8 H 0.094497820 1.359189120 0.292499640 H9 H 0.158541630 1.405829730 0.231252770 H10 H 0.154857420 1.372147040 0.414902780 H11 H -0.032509880 1.338401180 0.231289300 H12 H 0.233363320 1.396722830 0.163530440 H13 H 0.225572730 1.325778130 0.550264980 H14 H -0.168971580 1.254730650 0.163566770 O1 O 0.289396640 1.218210630 0.123115390 O2 O 0.279158520 1.125027530 0.631064720 O3 O -0.239048480 1.031712400 0.123155320 N1 N 0.244823730 1.083253090 0.171870890 N2 N 0.237545880 1.016895760 0.533616610 N3 N -0.131504370 0.950435710 0.171923270 N4 N 0.230612870 1.299499380 0.171863480 N5 N 0.223335420 1.233142290 0.533609290 N6 N -0.145715000 1.166682410 0.171915790 #END data_T2_00865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9059 _cell_length_b 13.6143 _cell_length_c 23.8664 _cell_angle_alpha 90.0 _cell_angle_beta 132.0807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720755640 0.011339970 0.708686900 C2 C 0.711434480 -0.099277370 0.694873150 C3 C 0.584888420 -0.158273800 0.661095600 C4 C 0.599361960 -0.257712410 0.653625350 C5 C 0.564510660 -0.423590510 0.628365310 C6 C 0.852349250 0.026320390 0.793438260 C7 C 0.844318170 0.072947530 0.842564070 C8 C 0.977336650 0.079164200 0.918012060 C9 C 1.161259680 0.108286370 1.045772770 C10 C 0.770073520 0.057803240 0.669748570 C11 C 0.692830170 0.130872580 0.614849200 C12 C 0.756611620 0.163531110 0.586242560 C13 C 0.812747370 0.241449580 0.521958130 C14 C 0.971680980 -0.060576030 0.755492210 C15 C 0.847963300 -0.138406760 0.720339960 C16 C 0.862606070 -0.237868430 0.712898450 C17 C 0.736208130 -0.296932790 0.679151310 C18 C 0.988878980 -0.012809330 0.818905330 C19 C 1.122038600 -0.006648110 0.894367400 C20 C 1.114183240 0.039943650 0.943538290 C21 C 0.906603240 0.018673480 0.695215520 C22 C 0.970549180 0.051277420 0.666652410 C23 C 0.893457510 0.124310880 0.611768440 H1 H 0.614706170 0.041730340 0.688905600 H2 H 0.479445550 -0.128047000 0.641422430 H3 H 0.738873080 0.103167700 0.822892290 H4 H 0.587382670 0.161085150 0.595179300 H5 H 0.389859220 -0.332999310 0.600110820 H6 H 0.936187380 0.153944230 0.982246630 H7 H 0.617107600 0.275832460 0.502687130 H8 H 1.077727080 -0.090972690 0.775273230 H9 H 0.968047460 -0.268082140 0.732561490 H10 H 1.227477850 -0.036868330 0.914031840 H11 H 1.075986650 0.021049900 0.686319080 H12 H 0.786769010 -0.446754690 0.674146640 H13 H 1.333098610 0.040190950 1.056282680 H14 H 1.014019400 0.162078520 0.576724200 O1 O 0.507479150 -0.504364450 0.607367580 O2 O 1.225048830 0.135214000 1.109275720 O3 O 0.805948780 0.295295670 0.479400640 N1 N 0.498095280 -0.335636820 0.623322590 N2 N 1.009118580 0.119830750 0.980769220 N3 N 0.710681800 0.233864320 0.532215750 N4 N 0.711860010 -0.396902160 0.663196190 N5 N 1.222883270 0.058564850 1.020643010 N6 N 0.924446560 0.172598430 0.572089350 #END data_T2_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,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.2882 _cell_length_b 12.5882 _cell_length_c 17.3517 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134345610 0.557677530 0.180547490 C2 C 0.053414440 0.471276330 0.179405920 C3 C 0.061357260 0.372604970 0.143737420 C4 C -0.021000190 0.304811060 0.149323530 C5 C -0.133586200 0.166210960 0.141606430 C6 C 0.085243530 0.657338880 0.146928150 C7 C 0.119948170 0.715150870 0.083935370 C8 C 0.064363780 0.803879780 0.062198840 C9 C 0.001198510 0.954148770 0.004065680 C10 C 0.154531820 0.582006560 0.265525220 C11 C 0.247488350 0.576433370 0.302260480 C12 C 0.250168310 0.601752220 0.380276320 C13 C 0.294533570 0.634986190 0.506246020 C14 C -0.026295760 0.612647910 0.253966650 C15 C -0.033990590 0.501185930 0.219353430 C16 C -0.116436340 0.433444830 0.224995930 C17 C -0.108608420 0.334790130 0.189363950 C18 C -0.002162150 0.687248670 0.186875810 C19 C -0.057847370 0.775991160 0.165194700 C20 C -0.023244780 0.833859010 0.102239130 C21 C 0.067126120 0.611916270 0.305473010 C22 C 0.069693750 0.637273490 0.383519230 C23 C 0.162560310 0.631731240 0.420316690 H1 H 0.202235140 0.534442750 0.149517380 H2 H 0.128866910 0.349507200 0.112892650 H3 H 0.187453400 0.692048700 0.053086670 H4 H 0.314988460 0.553326350 0.271407000 H5 H 0.009317600 0.158135910 0.089933440 H6 H 0.132719260 0.879500930 -0.035980340 H7 H 0.401257270 0.587282780 0.423762730 H8 H -0.094188790 0.635877190 0.284994450 H9 H -0.183934250 0.456545210 0.255854750 H10 H -0.125349610 0.799087270 0.196049640 H11 H 0.002186340 0.660365350 0.414369330 H12 H -0.244782250 0.245087320 0.206066860 H13 H -0.121379530 0.966454360 0.080153860 H14 H 0.147157620 0.674236500 0.539895840 O1 O -0.171569780 0.081393610 0.126289180 O2 O -0.009483150 1.028865920 -0.039084190 O3 O 0.343220070 0.645043420 0.564758020 N1 N -0.038202940 0.202980870 0.121209080 N2 N 0.077217040 0.877726910 0.003424180 N3 N 0.328407770 0.604423890 0.433453080 N4 N -0.175053990 0.249810610 0.183755470 N5 N -0.059634460 0.924556340 0.065970230 N6 N 0.191556270 0.651253280 0.495999390 #END data_T2_00867 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 17.526 _cell_length_b 17.526 _cell_length_c 40.188 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140775450 0.600720680 0.168279900 C2 C 0.110041940 0.580518680 0.133761240 C3 C 0.062057440 0.625696930 0.114441560 C4 C 0.040387670 0.597021330 0.083576870 C5 C -0.011111180 0.576335370 0.031654170 C6 C 0.116586510 0.535571800 0.191308940 C7 C 0.074095790 0.542944870 0.220388620 C8 C 0.057930000 0.476456570 0.237934960 C9 C 0.016599200 0.385991350 0.275357020 C10 C 0.227743270 0.596217520 0.165728140 C11 C 0.278715350 0.654593560 0.173285130 C12 C 0.356033250 0.639123060 0.169300810 C13 C 0.487234550 0.642816840 0.166984200 C14 C 0.187621730 0.469319220 0.147748070 C15 C 0.135531160 0.509023000 0.122589880 C16 C 0.113905790 0.480265230 0.091717500 C17 C 0.065936170 0.525359480 0.072379540 C18 C 0.142075780 0.464075620 0.180137530 C19 C 0.125944630 0.397511660 0.197664250 C20 C 0.083478350 0.404794470 0.226737640 C21 C 0.253232630 0.524721350 0.154556680 C22 C 0.330563780 0.509161080 0.150560930 C23 C 0.381581740 0.567461360 0.158103510 H1 H 0.120975030 0.656254460 0.176956360 H2 H 0.042379860 0.680916180 0.123069650 H3 H 0.054412990 0.598163290 0.229015440 H4 H 0.259026320 0.709810960 0.181910570 H5 H -0.033346780 0.676769220 0.058569760 H6 H -0.007970990 0.502509890 0.281682050 H7 H 0.422886810 0.737636490 0.182459190 H8 H 0.207418420 0.413785470 0.139069990 H9 H 0.133599110 0.425051160 0.083089920 H10 H 0.145632790 0.342296760 0.189035440 H11 H 0.350245770 0.453944920 0.141930920 H12 H 0.040754110 0.468920480 0.026092870 H13 H 0.066131170 0.294661000 0.249205740 H14 H 0.496987850 0.529787060 0.149982990 O1 O -0.046604700 0.584698950 0.006072470 O2 O -0.013267190 0.355821970 0.299117710 O3 O 0.552633220 0.664647730 0.168791030 N1 N -0.005872520 0.626374230 0.058551850 N2 N 0.017854200 0.463373100 0.267245430 N3 N 0.420871140 0.683298200 0.174444280 N4 N 0.034036330 0.514432650 0.041060720 N5 N 0.057762600 0.351431390 0.249754210 N6 N 0.460779790 0.571356490 0.156953000 #END data_T2_00868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9253 _cell_length_b 7.0836 _cell_length_c 24.1359 _cell_angle_alpha 90.0 _cell_angle_beta 97.837 _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 0.260228390 0.326142250 0.558396360 C2 C 0.221311200 0.238090050 0.606873630 C3 C 0.162880940 0.323899940 0.636718260 C4 C 0.134962760 0.219750790 0.679538020 C5 C 0.070125320 0.110482080 0.752912460 C6 C 0.356330950 0.318279710 0.575130150 C7 C 0.411461300 0.471540170 0.578284840 C8 C 0.497127980 0.434848240 0.594402400 C9 C 0.641909880 0.450070200 0.618488920 C10 C 0.240167550 0.190916400 0.508950160 C11 C 0.197592570 0.237065890 0.456466080 C12 C 0.185523900 0.093235760 0.416933690 C13 C 0.149922250 -0.089278550 0.338314520 C14 C 0.314526250 -0.011845910 0.581459160 C15 C 0.250854770 0.054190310 0.619422020 C16 C 0.222976400 -0.050176620 0.662243470 C17 C 0.164574960 0.035423480 0.692115590 C18 C 0.385874780 0.134378890 0.587678710 C19 C 0.471557280 0.097459650 0.603810400 C20 C 0.526740440 0.250520760 0.606980110 C21 C 0.269711280 0.007015330 0.521498680 C22 C 0.257688380 -0.137012370 0.481991550 C23 C 0.215136030 -0.091091180 0.429511170 H1 H 0.237279600 0.468985390 0.548651160 H2 H 0.140061120 0.465921410 0.627021240 H3 H 0.388641020 0.613563960 0.568592100 H4 H 0.174772040 0.379092770 0.446778350 H5 H 0.045538170 0.381736270 0.719209440 H6 H 0.569009090 0.692627190 0.596138670 H7 H 0.118580770 0.198849020 0.339648870 H8 H 0.337472960 -0.154688460 0.591207750 H9 H 0.245789660 -0.192209990 0.671929180 H10 H 0.494370130 -0.044571410 0.613500290 H11 H 0.280501440 -0.279040350 0.491686380 H12 H 0.131425670 -0.152888190 0.755689680 H13 H 0.654897430 0.158002370 0.632617790 H14 H 0.204469960 -0.335774850 0.376128730 O1 O 0.026143390 0.101035750 0.789959280 O2 O 0.713688730 0.509366700 0.628307370 O3 O 0.122072500 -0.139181580 0.291428780 N1 N 0.078201730 0.261145540 0.716795990 N2 N 0.567847730 0.551952190 0.601685190 N3 N 0.146549250 0.090095960 0.361764200 N4 N 0.124458350 -0.026788560 0.736443110 N5 N 0.614104390 0.264018220 0.621332700 N6 N 0.192805790 -0.197838490 0.381411610 #END data_T2_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 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 14.7735 _cell_length_b 20.9804 _cell_length_c 16.1804 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.634281600 0.708346250 0.945655620 C2 C 0.561628500 0.674361670 0.996599450 C3 C 0.574272300 0.645947910 1.073462590 C4 C 0.499286370 0.617346860 1.109924610 C5 C 0.399152460 0.564628060 1.194854980 C6 C 0.636272420 0.674894410 0.861673420 C7 C 0.711694570 0.646919560 0.825059170 C8 C 0.699500600 0.618764950 0.748015840 C9 C 0.715253320 0.566879680 0.623469270 C10 C 0.598329380 0.775578840 0.929525840 C11 C 0.641829860 0.832262560 0.949995400 C12 C 0.597703620 0.888785960 0.930056670 C13 C 0.554519750 0.993181260 0.910906030 C14 C 0.478379260 0.708035400 0.873752220 C15 C 0.476801920 0.674192630 0.957476640 C16 C 0.401723660 0.645603970 0.993881750 C17 C 0.414262550 0.617177450 1.070710900 C18 C 0.551445310 0.674725270 0.822550340 C19 C 0.539144040 0.646575550 0.745477630 C20 C 0.614476650 0.618595350 0.708801960 C21 C 0.513502160 0.775409770 0.890402820 C22 C 0.469280370 0.831918460 0.870414190 C23 C 0.512680010 0.888616600 0.890843030 H1 H 0.700169090 0.708475990 0.976045750 H2 H 0.639784720 0.646085480 1.103677160 H3 H 0.777205570 0.647052610 0.855276360 H4 H 0.707339390 0.832390250 0.980215410 H5 H 0.535735540 0.577005930 1.227628280 H6 H 0.825128680 0.579073250 0.704519680 H7 H 0.677967500 0.969345150 0.967685040 H8 H 0.412489810 0.707902510 0.843365680 H9 H 0.336211230 0.645480290 0.963667080 H10 H 0.473630230 0.646447440 0.715265480 H11 H 0.403765200 0.831784950 0.840204400 H12 H 0.289131680 0.576514400 1.113892560 H13 H 0.578525430 0.578582750 0.590782610 H14 H 0.431364370 0.968853620 0.853947600 O1 O 0.367331580 0.535561930 1.252583950 O2 O 0.747432490 0.538284150 0.565511180 O3 O 0.554141090 1.050878400 0.911170900 N1 N 0.488138330 0.585391790 1.184519930 N2 N 0.758829630 0.587317380 0.695216720 N3 N 0.621190970 0.952370060 0.941353150 N4 N 0.355324330 0.585127190 1.123264960 N5 N 0.626015480 0.587052370 0.633961880 N6 N 0.488376630 0.952105240 0.880098360 #END data_T2_00870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9736 _cell_length_b 8.6808 _cell_length_c 20.1276 _cell_angle_alpha 90.0 _cell_angle_beta 111.771 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801042660 0.155806720 0.461823750 C2 C 0.834141930 0.010920620 0.505512490 C3 C 0.897385650 0.005264720 0.568976710 C4 C 0.918554100 -0.138449790 0.600708890 C5 C 0.976005860 -0.343425270 0.673124140 C6 C 0.799733340 0.125056590 0.386541350 C7 C 0.834047290 0.215384610 0.349946010 C8 C 0.826271040 0.167681840 0.281594670 C9 C 0.830295940 0.139911590 0.169303990 C10 C 0.718032520 0.163496900 0.454800420 C11 C 0.683657640 0.286119300 0.475627130 C12 C 0.607178970 0.270713420 0.464717760 C13 C 0.484408670 0.302545460 0.458445170 C14 C 0.726153930 -0.089793020 0.405348950 C15 C 0.793394780 -0.122710280 0.474784420 C16 C 0.814500650 -0.266558550 0.506471850 C17 C 0.877712210 -0.272391400 0.569909420 C18 C 0.758986030 -0.008575250 0.355813060 C19 C 0.751161520 -0.056441700 0.287440620 C20 C 0.785429220 0.033739880 0.250795040 C21 C 0.677285130 0.029864950 0.424072190 C22 C 0.600772370 0.014294530 0.413121970 C23 C 0.566337120 0.136772180 0.433918350 H1 H 0.832694700 0.259600630 0.485692980 H2 H 0.928848070 0.108475910 0.592708580 H3 H 0.865514790 0.318589330 0.373679800 H4 H 0.715131130 0.389316660 0.499362970 H5 H 1.017285560 -0.117373550 0.697549380 H6 H 0.883881050 0.325131330 0.236298160 H7 H 0.567232530 0.474001120 0.501021310 H8 H 0.694505880 -0.193592940 0.381482600 H9 H 0.783024590 -0.369756500 0.482741050 H10 H 0.719690440 -0.159645980 0.263711680 H11 H 0.569307160 -0.088916980 0.389394660 H12 H 0.898827570 -0.505859140 0.608218400 H13 H 0.765421680 -0.063352410 0.146966070 H14 H 0.448774040 0.085516610 0.411688820 O1 O 1.019009580 -0.419636050 0.721618520 O2 O 0.843783690 0.161574740 0.115792400 O3 O 0.427891260 0.357095920 0.463496880 N1 N 0.977384060 -0.184728430 0.662770350 N2 N 0.852608620 0.229172070 0.231326360 N3 N 0.556415980 0.368441810 0.478922660 N4 N 0.913585710 -0.393955910 0.614659110 N5 N 0.788810690 0.019943970 0.183215200 N6 N 0.492617830 0.159213610 0.430811570 #END data_T2_00871 loop_ _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 15.2439 _cell_length_b 12.0785 _cell_length_c 12.6336 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990920570 0.767208880 0.388560070 C2 C 0.916355120 0.765926770 0.307542320 C3 C 0.848360460 0.842508550 0.300901550 C4 C 0.786649550 0.826841320 0.221171250 C5 C 0.669996090 0.838190620 0.105941530 C6 C 0.987937030 0.654977870 0.444545100 C7 C 0.980133950 0.638242720 0.553133200 C8 C 0.978638360 0.529238860 0.588654510 C9 C 0.973125960 0.368339900 0.686122290 C10 C 1.076150700 0.768485320 0.324662820 C11 C 1.142503820 0.847216320 0.332417620 C12 C 1.215177560 0.833707390 0.267075680 C13 C 1.346548630 0.849056030 0.178386700 C14 C 1.002139150 0.603072500 0.258526370 C15 C 0.922459330 0.676619970 0.236790900 C16 C 0.860777010 0.660846710 0.156983620 C17 C 0.792767940 0.737326970 0.150255280 C18 C 0.994041160 0.565670420 0.373793300 C19 C 0.992550500 0.456579040 0.409213650 C20 C 0.984756590 0.439724110 0.517738570 C21 C 1.082254890 0.679177930 0.253910850 C22 C 1.154920270 0.665553510 0.188499060 C23 C 1.221296010 0.744193220 0.196159860 H1 H 0.986176330 0.836577870 0.443514740 H2 H 0.843654910 0.911484710 0.355540240 H3 H 0.975421480 0.707218460 0.607771510 H4 H 1.137783280 0.916191370 0.387055850 H5 H 0.688716330 0.955073230 0.227170280 H6 H 0.966241680 0.524924250 0.758327890 H7 H 1.308092300 0.965029670 0.293482050 H8 H 1.006877640 0.533704640 0.203569650 H9 H 0.865499700 0.591878400 0.102338020 H10 H 0.997266390 0.387610270 0.354567720 H11 H 1.159628260 0.596583580 0.133853360 H12 H 0.706461930 0.695444930 0.021484980 H13 H 0.983989230 0.265295330 0.552643310 H14 H 1.325838790 0.705399820 0.087798300 O1 O 0.603886970 0.869174560 0.061888710 O2 O 0.968408900 0.304202710 0.759529770 O3 O 1.417399610 0.882258800 0.148977260 N1 N 0.712134860 0.886123740 0.192584430 N2 N 0.971715390 0.483767970 0.689420470 N3 N 1.291488030 0.895414830 0.254636640 N4 N 0.721692350 0.746295110 0.081807980 N5 N 0.981272290 0.343939210 0.578644030 N6 N 1.301045110 0.755586110 0.143859890 #END data_T2_00872 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 18.585 _cell_length_b 18.585 _cell_length_c 18.585 _cell_angle_alpha 112.2278 _cell_angle_beta 112.2278 _cell_angle_gamma 112.2278 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564449080 0.102649880 0.812778200 C2 C 0.627610910 0.187246670 0.815801880 C3 C 0.729277030 0.254850630 0.881240800 C4 C 0.773274930 0.326656430 0.871937040 C5 C 0.879660230 0.457365720 0.887414080 C6 C 0.491610500 0.116320200 0.822488820 C7 C 0.478900720 0.124285410 0.893561810 C8 C 0.408490160 0.136427720 0.889884120 C9 C 0.303726830 0.157012380 0.915735550 C10 C 0.503935070 0.009455380 0.709077510 C11 C 0.501619700 -0.072418150 0.684788650 C12 C 0.441613760 -0.150131460 0.585727490 C13 C 0.356057550 -0.295380670 0.435539990 C14 C 0.461810970 0.110083690 0.679770360 C15 C 0.571765260 0.191291230 0.743432070 C16 C 0.615679750 0.263078020 0.734031080 C17 C 0.717299470 0.330710390 0.799398970 C18 C 0.435764520 0.120364910 0.750118660 C19 C 0.365302420 0.132513040 0.746350600 C20 C 0.352514590 0.140481910 0.817346100 C21 C 0.448089110 0.013500040 0.636707210 C22 C 0.388021950 -0.064190500 0.537578370 C23 C 0.385638390 -0.146077590 0.513189530 H1 H 0.607829450 0.099511410 0.868992540 H2 H 0.772402910 0.251716930 0.937124980 H3 H 0.522031730 0.121159430 0.949450770 H4 H 0.544756540 -0.075535100 0.740683360 H5 H 0.929864300 0.421825970 0.980681520 H6 H 0.402588960 0.146841470 1.006603660 H7 H 0.450518830 -0.267305300 0.566991410 H8 H 0.418435960 0.113228470 0.623559270 H9 H 0.572546070 0.266192070 0.678131770 H10 H 0.322173730 0.135634680 0.690456000 H11 H 0.344898620 -0.061060010 0.481689460 H12 H 0.767512780 0.433584390 0.770291650 H13 H 0.240235500 0.158597780 0.796212630 H14 H 0.288165540 -0.255547730 0.356601460 O1 O 0.953865410 0.528428170 0.915989750 O2 O 0.261316010 0.167242250 0.950029320 O3 O 0.324279370 -0.376704390 0.372629640 N1 N 0.870721860 0.403765950 0.923785110 N2 N 0.377525670 0.146563570 0.948040810 N3 N 0.422334910 -0.240833370 0.536837480 N4 N 0.783283690 0.410098500 0.810474770 N5 N 0.290087850 0.152896780 0.834730860 N6 N 0.334897010 -0.234500350 0.423527230 #END data_T2_00873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0532 _cell_length_b 14.2502 _cell_length_c 16.3808 _cell_angle_alpha 90.0 _cell_angle_beta 93.6281 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038747610 0.123817970 0.003080440 C2 C -0.013590570 0.182186970 -0.041614750 C3 C -0.075313330 0.152221100 -0.063109960 C4 C -0.116011150 0.216193710 -0.103710600 C5 C -0.200303050 0.293243650 -0.170320150 C6 C 0.094867760 0.123809040 -0.051844080 C7 C 0.124360350 0.044742680 -0.081953920 C8 C 0.174901650 0.059606530 -0.131162270 C9 C 0.258996020 0.046024950 -0.213645190 C10 C 0.060561000 0.179755970 0.079483370 C11 C 0.061182110 0.147745780 0.159800160 C12 C 0.082839250 0.209678910 0.221044550 C13 C 0.113621770 0.282970110 0.342411980 C14 C 0.076176760 0.290953310 -0.030886180 C15 C 0.006774770 0.273125460 -0.060095910 C16 C -0.033887670 0.337202140 -0.100703230 C17 C -0.095598500 0.307343640 -0.122234700 C18 C 0.115233220 0.214748070 -0.070325510 C19 C 0.165786330 0.229725710 -0.119547640 C20 C 0.195314380 0.150756560 -0.149686650 C21 C 0.080926420 0.270695140 0.061002040 C22 C 0.102607940 0.332727690 0.122206530 C23 C 0.103251880 0.300828650 0.202520550 H1 H 0.022927240 0.053182470 0.017433750 H2 H -0.091040020 0.081990240 -0.048828050 H3 H 0.108630670 -0.025488230 -0.067677440 H4 H 0.045449090 0.077514600 0.174070170 H5 H -0.208124690 0.153803190 -0.130237680 H6 H 0.212368790 -0.072526200 -0.169894690 H7 H 0.079263540 0.144402800 0.339167990 H8 H 0.091993610 0.361589500 -0.045243150 H9 H -0.018158140 0.407436620 -0.114967780 H10 H 0.181512950 0.299960110 -0.133817530 H11 H 0.118331570 0.402961780 0.107930070 H12 H -0.148919770 0.418175250 -0.183965350 H13 H 0.271574990 0.191845710 -0.223621230 H14 H 0.138469830 0.408774350 0.285440140 O1 O -0.252488110 0.310625320 -0.201989140 O2 O 0.299807050 0.013356780 -0.254067720 O3 O 0.124974160 0.298281930 0.414550660 N1 N -0.179215980 0.209720450 -0.133372020 N2 N 0.214101890 -0.001984630 -0.170476440 N3 N 0.089616570 0.200916250 0.305688970 N4 N -0.147329770 0.352103970 -0.162308110 N5 N 0.245987900 0.140398920 -0.199413030 N6 N 0.121502560 0.343300030 0.276752590 #END data_T2_00874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3189 _cell_length_b 20.1003 _cell_length_c 18.3175 _cell_angle_alpha 90.0 _cell_angle_beta 140.099 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.935943810 0.326718080 0.035181450 C2 C 0.852965350 0.361044170 0.062727150 C3 C 0.951138540 0.392434650 0.164693000 C4 C 0.849751770 0.420848870 0.173030060 C5 C 0.749760360 0.474579960 0.229308430 C6 C 0.863053110 0.255319810 0.001522240 C7 C 0.969711670 0.197787770 0.052022360 C8 C 0.876808340 0.137261830 0.008872020 C9 C 0.792477180 0.026855910 -0.029879150 C10 C 0.849003440 0.360172350 -0.072655020 C11 C 0.943845130 0.390828380 -0.084511760 C12 C 0.839123480 0.418516540 -0.190029120 C13 C 0.732979490 0.470920930 -0.343882280 C14 C 0.580880050 0.321417990 -0.131438330 C15 C 0.659774790 0.358160360 -0.027930990 C16 C 0.558163210 0.386568670 -0.019717540 C17 C 0.656112060 0.417958390 0.082161160 C18 C 0.669861320 0.252435930 -0.089136370 C19 C 0.576732190 0.191921810 -0.132390000 C20 C 0.683168250 0.134371190 -0.081996920 C21 C 0.655811510 0.357288550 -0.163313750 C22 C 0.550867890 0.384962300 -0.268923040 C23 C 0.645484200 0.415626080 -0.280897870 H1 H 1.086003240 0.328958650 0.105601940 H2 H 1.100340650 0.394665210 0.234701620 H3 H 1.118913990 0.200018070 0.122036840 H4 H 1.093047860 0.393058130 -0.014490360 H5 H 1.031308410 0.466054560 0.337642600 H6 H 1.070415670 0.056162320 0.100348000 H7 H 1.015944490 0.462713600 -0.187106880 H8 H 0.430820630 0.319178620 -0.201853920 H9 H 0.408959850 0.384345160 -0.089740630 H10 H 0.427529060 0.189698000 -0.202407350 H11 H 0.401664910 0.382737610 -0.338933770 H12 H 0.469674130 0.457671000 0.074085870 H13 H 0.508781100 0.047778250 -0.163210510 H14 H 0.454309910 0.454328750 -0.450664530 O1 O 0.748008740 0.505050290 0.285477410 O2 O 0.799372960 -0.033315800 -0.026202560 O3 O 0.727828650 0.500668680 -0.403748960 N1 N 0.902242730 0.455220460 0.260417630 N2 N 0.938823190 0.071812950 0.038466320 N3 N 0.887873940 0.452074730 -0.230423710 N4 N 0.599761970 0.450705320 0.118473070 N5 N 0.636342320 0.067297740 -0.103477810 N6 N 0.585392770 0.447559680 -0.372368110 #END data_T2_00875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.5605 _cell_length_b 6.9987 _cell_length_c 21.873 _cell_angle_alpha 90.0 _cell_angle_beta 73.2945 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636872540 0.600972000 0.674196000 C2 C 0.759770970 0.563744100 0.640499480 C3 C 0.838601590 0.701201920 0.612179120 C4 C 0.946593830 0.638153840 0.583848420 C5 C 1.133176010 0.609330060 0.531551300 C6 C 0.571344140 0.475546440 0.640500410 C7 C 0.491705820 0.538827380 0.612171670 C8 C 0.441187750 0.401581290 0.583840020 C9 C 0.335228320 0.235827160 0.531550790 C10 C 0.614955950 0.519658780 0.741599590 C11 C 0.572032070 0.620050320 0.798278270 C12 C 0.558246780 0.519929890 0.854973620 C13 C 0.520087430 0.422696730 0.959609020 C14 C 0.688717950 0.244212230 0.674199970 C15 C 0.787979930 0.369630670 0.640501730 C16 C 0.895982630 0.306349460 0.612183600 C17 C 0.974868430 0.443589190 0.583850690 C18 C 0.599553310 0.281431760 0.640502550 C19 C 0.549087680 0.143970880 0.612176080 C20 C 0.469462370 0.207016150 0.583842110 C21 C 0.643165220 0.325544010 0.741601810 C22 C 0.629413470 0.225195930 0.798282610 C23 C 0.586521260 0.325365640 0.854975930 H1 H 0.614964670 0.751749410 0.674192700 H2 H 0.816811600 0.851117160 0.612184410 H3 H 0.469921760 0.688744350 0.612172440 H4 H 0.550254600 0.769969270 0.798273690 H5 H 1.052425230 0.875709670 0.543602800 H6 H 0.321894110 0.533764640 0.543608270 H7 H 0.491160160 0.704854520 0.935488440 H8 H 0.710632390 0.093437170 0.674200120 H9 H 0.917765470 0.156434130 0.612192220 H10 H 0.570876290 -0.005942800 0.612180260 H11 H 0.651208150 0.075283700 0.798281390 H12 H 1.134433310 0.311392630 0.543609210 H13 H 0.403899890 -0.030553520 0.543615700 H14 H 0.573166010 0.140535990 0.935494860 O1 O 1.228405830 0.647135010 0.502670630 O2 O 0.268892220 0.198009830 0.502684750 O3 O 0.491225950 0.422731660 1.017391400 N1 N 1.043517070 0.734467500 0.552049350 N2 N 0.360200020 0.414620140 0.552046330 N3 N 0.518495590 0.574639240 0.918603280 N4 N 1.087684220 0.430541860 0.552052940 N5 N 0.404367630 0.110694460 0.552049510 N6 N 0.562663270 0.270713360 0.918606640 #END data_T2_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 14.784 _cell_length_b 15.1565 _cell_length_c 24.0014 _cell_angle_alpha 90.0 _cell_angle_beta 137.4687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345058920 0.066600980 0.617117640 C2 C 0.278828260 0.156563220 0.595657340 C3 C 0.249917010 0.195524820 0.633643950 C4 C 0.189204580 0.278106770 0.605069680 C5 C 0.091007880 0.411472970 0.581381670 C6 C 0.248763700 0.012928050 0.537276820 C7 C 0.194548590 -0.068912440 0.526157100 C8 C 0.108540830 -0.107161020 0.448468810 C9 C -0.036319060 -0.196792800 0.334147510 C10 C 0.468937920 0.083372810 0.637444800 C11 C 0.599859220 0.060798360 0.710562820 C12 C 0.699032350 0.081836790 0.717135390 C13 C 0.895940700 0.101629420 0.758326550 C14 C 0.288518060 0.144189500 0.498697210 C15 C 0.248064500 0.198779110 0.531224690 C16 C 0.187339240 0.281397730 0.502579360 C17 C 0.158369350 0.320420850 0.540487270 C18 C 0.217999530 0.055144210 0.472843680 C19 C 0.131970100 0.016961520 0.395091160 C20 C 0.077705130 -0.064846960 0.383886090 C21 C 0.438173900 0.125589060 0.573011710 C22 C 0.537280860 0.146671700 0.579497490 C23 C 0.668197260 0.124150770 0.652553140 H1 H 0.368951690 0.033811980 0.667164930 H2 H 0.273690300 0.162920700 0.683410630 H3 H 0.218313330 -0.101513700 0.575921750 H4 H 0.623613740 0.028200120 0.760324980 H5 H 0.154806200 0.324246010 0.673056880 H6 H 0.038249360 -0.232626770 0.446716060 H7 H 0.891722430 0.040597190 0.835054220 H8 H 0.264619690 0.176982350 0.448649270 H9 H 0.163594130 0.314001530 0.452822390 H10 H 0.108216540 0.049568080 0.345332160 H11 H 0.513516890 0.179280920 0.529735720 H12 H 0.065371080 0.446974230 0.485741380 H13 H -0.051184030 -0.109899880 0.259400630 H14 H 0.802286880 0.163323760 0.647737900 O1 O 0.045294840 0.473438690 0.586132720 O2 O -0.107781790 -0.257981370 0.288851980 O3 O 1.013196690 0.100890070 0.798911260 N1 N 0.147542180 0.334455160 0.628456820 N2 N 0.038501160 -0.186430000 0.416737280 N3 N 0.836817810 0.069113430 0.779971120 N4 N 0.099375140 0.400553140 0.527573920 N5 N -0.009666670 -0.120331810 0.315854140 N6 N 0.788650320 0.135211780 0.679088060 #END data_T2_00877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.1598 _cell_length_b 20.1817 _cell_length_c 24.4735 _cell_angle_alpha 90.0 _cell_angle_beta 49.5214 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304545500 0.325145490 0.628404200 C2 C 0.315256650 0.351969340 0.679771870 C3 C 0.257673010 0.372521970 0.750198520 C4 C 0.279205450 0.395444040 0.788290730 C5 C 0.284403700 0.436729750 0.872710690 C6 C 0.352339860 0.369425920 0.561763190 C7 C 0.325943550 0.404669520 0.532942020 C8 C 0.378672760 0.442278490 0.471760810 C9 C 0.441444690 0.510659470 0.372967490 C10 C 0.342307140 0.256900930 0.604321750 C11 C 0.307466750 0.197525860 0.611312620 C12 C 0.351747260 0.140493410 0.585958310 C13 C 0.398925350 0.034204910 0.553290590 C14 C 0.445318830 0.329340970 0.570852170 C15 C 0.391851600 0.354252020 0.648457630 C16 C 0.413477280 0.377165320 0.686501360 C17 C 0.355978460 0.397731990 0.756903750 C18 C 0.428935300 0.371708720 0.530448760 C19 C 0.481749420 0.409312970 0.469244350 C20 C 0.455445940 0.444566660 0.440373700 C21 C 0.418902620 0.259183650 0.573007370 C22 C 0.463271790 0.202169390 0.547615190 C23 C 0.428520110 0.142781330 0.554571380 H1 H 0.245050280 0.323373790 0.652729110 H2 H 0.198518760 0.370751870 0.774381330 H3 H 0.266788190 0.402903710 0.557127870 H4 H 0.248310130 0.195765180 0.635501820 H5 H 0.180716720 0.424158870 0.895153150 H6 H 0.324489550 0.491836070 0.437632900 H7 H 0.285557960 0.055647040 0.602734780 H8 H 0.504812790 0.331115410 0.546530910 H9 H 0.472632750 0.378921180 0.662316170 H10 H 0.540903810 0.411073040 0.445062080 H11 H 0.522425130 0.203934680 0.523435900 H12 H 0.403389800 0.430795060 0.804118160 H13 H 0.547163190 0.498471380 0.346596570 H14 H 0.508231660 0.062283450 0.511698290 O1 O 0.266076120 0.458897180 0.927996680 O2 O 0.454914060 0.547780130 0.327069250 O3 O 0.403777070 -0.025124430 0.543928210 N1 N 0.237446240 0.419206250 0.857994940 N2 N 0.371927290 0.482518220 0.430042840 N3 N 0.335517740 0.074518660 0.584455550 N4 N 0.357371840 0.422780190 0.808965950 N5 N 0.491852880 0.486092550 0.381014030 N6 N 0.455443420 0.078092800 0.535426750 #END data_T2_00878 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 23.0828 _cell_length_b 23.0828 _cell_length_c 23.0828 _cell_angle_alpha 118.5197 _cell_angle_beta 118.5197 _cell_angle_gamma 118.5197 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683354730 0.907522840 0.028182280 C2 C 0.730481690 0.994008100 0.143481970 C3 C 0.667449940 0.931943510 0.139553100 C4 C 0.726431840 1.030059200 0.255539070 C5 C 0.781993190 1.141195800 0.417232300 C6 C 0.627122890 0.903154340 -0.048526160 C7 C 0.477147870 0.764671780 -0.213948710 C8 C 0.449179560 0.786359050 -0.259486790 C9 C 0.344283960 0.756447540 -0.395886080 C10 C 0.840945650 1.020309720 0.135498280 C11 C 0.870784540 0.980357290 0.124854970 C12 C 1.022675950 1.100600820 0.234140980 C13 C 1.249730980 1.252587080 0.383489960 C14 C 0.900465370 1.192522670 0.241528780 C15 C 0.848611890 1.149076790 0.259563960 C16 C 0.907742460 1.247373930 0.375679470 C17 C 0.844836750 1.185488460 0.371891020 C18 C 0.745253660 1.058223950 0.067556450 C19 C 0.717442940 1.080105570 0.022180290 C20 C 0.567584350 0.941788450 -0.143134900 C21 C 0.959076710 1.175379550 0.251581180 C22 C 1.111078000 1.295789150 0.360982370 C23 C 1.141080650 1.256029750 0.350492690 H1 H 0.591596780 0.787074390 -0.061982420 H2 H 0.576227980 0.812187390 0.049907640 H3 H 0.385920710 0.644914230 -0.303594350 H4 H 0.779550830 0.860597720 0.035208580 H5 H 0.611122170 0.908088750 0.224639280 H6 H 0.210404980 0.555852420 -0.519772660 H7 H 1.039343620 1.010074950 0.193764510 H8 H 0.992221030 1.312971290 0.331695860 H9 H 0.998986600 1.367139810 0.465336830 H10 H 0.808681920 1.199870010 0.111837410 H11 H 1.202310270 1.415551520 0.450638320 H12 H 0.954544590 1.358897050 0.562107450 H13 H 0.553828200 1.006660780 -0.182305280 H14 H 1.382765030 1.460882480 0.531230590 O1 O 0.779982860 1.159652810 0.474398290 O2 O 0.253675350 0.697016000 -0.503337360 O3 O 1.342435030 1.293611670 0.433857720 N1 N 0.690952180 1.006708080 0.285800040 N2 N 0.316118080 0.677229160 -0.410511860 N3 N 1.091472870 1.102084020 0.256883380 N4 N 0.875910200 1.249501070 0.467551130 N5 N 0.501075660 0.920022080 -0.228760780 N6 N 1.276430990 1.344877370 0.438634920 #END data_T2_00879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.4839 _cell_length_b 14.588 _cell_length_c 30.5158 _cell_angle_alpha 90.0 _cell_angle_beta 40.7452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165932000 0.206855050 0.816170040 C2 C 0.254805780 0.161262900 0.747045350 C3 C 0.333659800 0.206467180 0.685536490 C4 C 0.407659860 0.152405140 0.628029590 C5 C 0.546345630 0.095966750 0.520141750 C6 C 0.054747340 0.168952470 0.851308170 C7 C -0.034657190 0.220623730 0.877482880 C8 C -0.128954160 0.173028920 0.907684840 C9 C -0.300863600 0.128528750 0.961671840 C10 C 0.182326580 0.169572340 0.855048010 C11 C 0.200241550 0.221762450 0.884342920 C12 C 0.213299550 0.174687100 0.917660150 C13 C 0.239529880 0.131144990 0.977393100 C14 C 0.157271370 0.030239480 0.823318690 C15 C 0.250093400 0.065166200 0.750935060 C16 C 0.324074400 0.010993660 0.693448520 C17 C 0.402936620 0.056085030 0.631928320 C18 C 0.050034880 0.072855150 0.855197870 C19 C -0.044242500 0.025148170 0.885394850 C20 C -0.133677630 0.076708610 0.911583560 C21 C 0.177614260 0.073474950 0.858937690 C22 C 0.190656070 0.026287980 0.892254910 C23 C 0.208576290 0.078367190 0.921558930 H1 H 0.169594520 0.281497330 0.813146490 H2 H 0.337300640 0.280683810 0.682536560 H3 H -0.031013670 0.294840020 0.874478440 H4 H 0.203887780 0.295978410 0.881333330 H5 H 0.520685730 0.237558660 0.539804340 H6 H -0.254940140 0.267369800 0.944032300 H7 H 0.239813520 0.269763480 0.958407930 H8 H 0.153613330 -0.044403140 0.826337730 H9 H 0.320437130 -0.063222340 0.696456240 H10 H -0.047877200 -0.049068190 0.888398160 H11 H 0.187023460 -0.047928810 0.895253380 H12 H 0.506986420 -0.041809050 0.551112100 H13 H -0.268641110 -0.011997930 0.955341650 H14 H 0.226111770 -0.009604350 0.969716970 O1 O 0.624236810 0.091395090 0.459486030 O2 O -0.394500820 0.130550480 0.990419800 O3 O 0.255338670 0.133694040 1.009292920 N1 N 0.494767670 0.174440690 0.560139820 N2 N -0.230736260 0.202324830 0.938240410 N3 N 0.232011990 0.204565270 0.951705070 N4 N 0.487389550 0.023980950 0.566229990 N5 N -0.238114240 0.051864990 0.944330230 N6 N 0.224634210 0.054105300 0.957794920 #END data_T2_00880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8361 _cell_length_b 8.2613 _cell_length_c 19.6446 _cell_angle_alpha 90.0 _cell_angle_beta 115.4382 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809246310 0.661879740 0.118064160 C2 C 0.778702630 0.563893090 0.168517520 C3 C 0.784496710 0.612076270 0.238390160 C4 C 0.752862270 0.505115440 0.275656820 C5 C 0.710834710 0.375425980 0.358683890 C6 C 0.874518090 0.554224530 0.103857070 C7 C 0.960905200 0.594265580 0.119356620 C8 C 1.009875350 0.479166930 0.102229640 C9 C 1.116597910 0.334473820 0.084863260 C10 C 0.728963150 0.678782670 0.042117740 C11 C 0.692940380 0.823557600 0.005719830 C12 C 0.619467680 0.813218830 -0.063312780 C13 C 0.500207930 0.861868880 -0.176473380 C14 C 0.742645290 0.385867680 0.060019960 C15 C 0.742464930 0.413714760 0.136935480 C16 C 0.710784380 0.306593410 0.174148240 C17 C 0.716540270 0.354587990 0.244001360 C18 C 0.838280260 0.404045110 0.072274920 C19 C 0.887192060 0.288779470 0.055114160 C20 C 0.973553530 0.328638930 0.070574250 C21 C 0.692725160 0.528603230 0.010535540 C22 C 0.619227820 0.518073080 -0.058522260 C23 C 0.583145720 0.662691750 -0.094968210 H1 H 0.837393930 0.778528010 0.142597580 H2 H 0.812476850 0.728068570 0.262774540 H3 H 0.988887810 0.710252750 0.143746460 H4 H 0.720926200 0.939538720 0.030116030 H5 H 0.769009370 0.606266790 0.381805290 H6 H 1.140483410 0.568781880 0.131114590 H7 H 0.576173060 1.051604520 -0.108124310 H8 H 0.714498150 0.269215940 0.035491180 H9 H 0.682790920 0.190617560 0.149750850 H10 H 0.859201070 0.172798540 0.030722110 H11 H 0.591240310 0.402085840 -0.082908150 H12 H 0.663660820 0.169675450 0.289991720 H13 H 1.035134760 0.132191430 0.039299400 H14 H 0.470825600 0.615012740 -0.199938740 O1 O 0.697654590 0.345370370 0.413274660 O2 O 1.185557430 0.296144100 0.084000490 O3 O 0.444368520 0.930298370 -0.230217540 N1 N 0.748548960 0.514328600 0.344665700 N2 N 1.096024630 0.479256280 0.110183210 N3 N 0.568196470 0.930877550 -0.113607240 N4 N 0.691811040 0.279192680 0.295217290 N5 N 1.039286950 0.244119790 0.060735220 N6 N 0.511458510 0.695741070 -0.163055380 #END data_T2_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 12.5698 _cell_length_b 27.2932 _cell_length_c 12.521 _cell_angle_alpha 90.0 _cell_angle_beta 115.0437 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219829010 0.620940870 0.524594480 C2 C 0.311179610 0.661245060 0.545990300 C3 C 0.432145310 0.656166370 0.608713880 C4 C 0.500682800 0.697393810 0.618269550 C5 C 0.650072240 0.753270640 0.659142900 C6 C 0.134372110 0.640608420 0.572221610 C7 C 0.106643310 0.618176540 0.657021980 C8 C 0.026444310 0.642044930 0.688646480 C9 C -0.098670180 0.665880770 0.770233820 C10 C 0.150112620 0.617300940 0.390843360 C11 C 0.135660010 0.575276480 0.323128650 C12 C 0.068750250 0.579548470 0.202202050 C13 C -0.031831910 0.567218330 0.002242070 C14 C 0.126504090 0.703319640 0.429963250 C15 C 0.260401220 0.706067380 0.494501210 C16 C 0.328855610 0.747340990 0.503978360 C17 C 0.449786430 0.742320340 0.566660720 C18 C 0.083593470 0.685431060 0.520732370 C19 C 0.003352760 0.709352170 0.552285430 C20 C -0.024452170 0.686971600 0.637037860 C21 C 0.099333990 0.662123600 0.339353930 C22 C 0.032369920 0.666451610 0.218392850 C23 C 0.017853930 0.624474880 0.150593260 H1 H 0.259274200 0.586126240 0.564590500 H2 H 0.471356410 0.621547310 0.648467720 H3 H 0.145861110 0.583559390 0.696782820 H4 H 0.174885380 0.540661510 0.362897890 H5 H 0.683583890 0.680416360 0.718616730 H6 H -0.001900600 0.600408140 0.820311580 H7 H 0.059317290 0.510087760 0.117223580 H8 H 0.087065870 0.738135870 0.389971740 H9 H 0.289634330 0.781955400 0.464201410 H10 H -0.035862010 0.743968440 0.512515370 H11 H -0.006837840 0.701070060 0.178631260 H12 H 0.535963810 0.810721730 0.568930270 H13 H -0.149523190 0.730713040 0.670623610 H14 H -0.088305030 0.640392980 -0.032462650 O1 O 0.746623310 0.771722720 0.695964260 O2 O -0.153725790 0.666634330 0.829522940 O3 O -0.073306330 0.548006480 -0.093934940 N1 N 0.621309840 0.705085960 0.673312440 N2 N -0.019870000 0.630250970 0.768448830 N3 N 0.037361550 0.545763460 0.110798860 N4 N 0.541805560 0.775264800 0.592695240 N5 N -0.099373810 0.700429990 0.687832250 N6 N -0.042142300 0.615942500 0.030181880 #END data_T2_00882 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 25.3652 _cell_length_b 25.3652 _cell_length_c 25.3652 _cell_angle_alpha 119.1575 _cell_angle_beta 119.1575 _cell_angle_gamma 119.1575 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785921170 0.920214360 0.584470590 C2 C 0.938892190 1.041545500 0.756343770 C3 C 0.914224410 0.970785290 0.745313120 C4 C 1.071744460 1.105344900 0.919140580 C5 C 1.282914620 1.264045910 1.159255860 C6 C 0.765037620 0.967737910 0.609436850 C7 C 0.594149630 0.834902880 0.474858430 C8 C 0.605419060 0.907375880 0.525106260 C9 C 0.546676770 0.951488850 0.537140220 C10 C 0.875495830 1.001168970 0.612522170 C11 C 0.797526350 0.896462250 0.480573370 C12 C 0.901743370 0.997072150 0.533457670 C13 C 1.014550510 1.093117500 0.550363200 C14 C 1.110054200 1.285513800 0.913337970 C15 C 1.115253200 1.240305230 0.935280670 C16 C 1.272966370 1.375089170 1.109294860 C17 C 1.248515550 1.304566750 1.098493510 C18 C 0.941399710 1.166498920 0.788374950 C19 C 0.952895540 1.239211080 0.838844190 C20 C 0.782190350 1.106598090 0.704459600 C21 C 1.051858190 1.199930170 0.791460450 C22 C 1.156270040 1.300768120 0.844556990 C23 C 1.078514050 1.196293560 0.712810180 H1 H 0.648935910 0.765830140 0.445485600 H2 H 0.778020520 0.817281030 0.607113390 H3 H 0.457948070 0.681400210 0.336664690 H4 H 0.661327030 0.742961150 0.342386310 H5 H 0.998260190 0.961513950 0.864482640 H6 H 0.324229210 0.675364850 0.294926020 H7 H 0.752588390 0.805035900 0.307055640 H8 H 1.247043380 1.439900100 1.052329050 H9 H 1.409173330 1.528592880 1.247484770 H10 H 1.089104730 1.392716350 0.977039970 H11 H 1.292481210 1.454275020 0.982759270 H12 H 1.510968670 1.539338810 1.384679700 H13 H 0.836936510 1.253189250 0.815121200 H14 H 1.265295130 1.382860300 0.827251290 O1 O 1.350720640 1.296677600 1.242333290 O2 O 0.465421950 0.920837420 0.494249170 O3 O 1.028054470 1.091156430 0.510191730 N1 N 1.096738360 1.085291330 0.960220430 N2 N 0.466264390 0.817634910 0.427476810 N3 N 0.866912840 0.938913640 0.438797030 N4 N 1.372868970 1.396491850 1.240384080 N5 N 0.742395250 1.128835670 0.707641050 N6 N 1.143044120 1.250114740 0.718961510 #END data_T2_00883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5725 _cell_length_b 7.6233 _cell_length_c 32.6739 _cell_angle_alpha 90.0 _cell_angle_beta 120.5821 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053746790 0.189366700 0.138755280 C2 C 0.151135330 0.329937950 0.149141750 C3 C 0.278452880 0.304474550 0.173511880 C4 C 0.351825490 0.449725430 0.179295920 C5 C 0.510804310 0.643281450 0.198095690 C6 C -0.022947670 0.257546580 0.159703760 C7 C -0.042031030 0.171208730 0.192963220 C8 C -0.115102590 0.255565590 0.207633330 C9 C -0.226399360 0.336725630 0.242826430 C10 C -0.032620920 0.188295580 0.084790660 C11 C -0.059797450 0.043747140 0.055058240 C12 C -0.140954180 0.069882400 0.006721540 C13 C -0.267167010 0.043592560 -0.074370250 C14 C -0.042281660 0.493072600 0.105672550 C15 C 0.098885930 0.495184490 0.131141350 C16 C 0.172170960 0.640608190 0.136896710 C17 C 0.299454680 0.615356150 0.161253640 C18 C -0.075197300 0.422794270 0.141703300 C19 C -0.148313830 0.507346050 0.156347700 C20 C -0.167473470 0.421196790 0.189591150 C21 C -0.084870560 0.353543360 0.066790140 C22 C -0.166079730 0.379882610 0.018443000 C23 C -0.193324930 0.235512700 -0.011320720 H1 H 0.094334910 0.061015170 0.152737900 H2 H 0.318798400 0.176845730 0.187408930 H3 H -0.001677810 0.043586010 0.206863180 H4 H -0.019435430 -0.083868580 0.068961670 H5 H 0.544073890 0.377558000 0.217847830 H6 H -0.130848210 0.096897110 0.258795120 H7 H -0.168142180 -0.171449240 -0.031594890 H8 H -0.082862130 0.621429330 0.091691830 H9 H 0.131811970 0.768222440 0.122990100 H10 H -0.188665310 0.634966280 0.142443950 H11 H -0.206422980 0.507509860 0.004542750 H12 H 0.392177370 0.857954990 0.165517980 H13 H -0.282747450 0.577292600 0.206464650 H14 H -0.320040910 0.308947240 -0.083924650 O1 O 0.613058050 0.704436110 0.213459200 O2 O -0.273419610 0.335797370 0.267236310 O3 O -0.322388660 -0.016651130 -0.114171060 N1 N 0.479145410 0.470516780 0.201281110 N2 N -0.152152690 0.208002080 0.239587820 N3 N -0.187066680 -0.043016510 -0.032035410 N4 N 0.397337940 0.729245200 0.173097610 N5 N -0.233959580 0.466731130 0.211404570 N6 N -0.268873710 0.215712650 -0.060218820 #END data_T2_00884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.8123 _cell_length_b 9.8444 _cell_length_c 25.103 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060104120 0.965839210 0.355847820 C2 C 0.091522300 0.974970040 0.410208700 C3 C 0.079819070 1.071824880 0.449294930 C4 C 0.113404120 1.062710050 0.496272150 C5 C 0.155626410 1.092174700 0.579527610 C6 C 0.111404220 0.970313280 0.314335630 C7 C 0.116428530 1.063265360 0.272790160 C8 C 0.166740790 1.050234100 0.239115700 C9 C 0.239826150 1.072459050 0.173524630 C10 C 0.032474240 0.823263160 0.352589750 C11 C -0.028872740 0.792571290 0.343232050 C12 C -0.044948490 0.655868830 0.341757850 C13 C -0.094388470 0.449847720 0.335598490 C14 C 0.140670230 0.777260950 0.369870970 C15 C 0.135358350 0.872364280 0.417838640 C16 C 0.168987470 0.863111230 0.464815370 C17 C 0.157342050 0.959865720 0.503919860 C18 C 0.155240620 0.867707010 0.321965620 C19 C 0.205597880 0.854549610 0.288310850 C20 C 0.210678960 0.947389810 0.246763370 C21 C 0.076310600 0.720656700 0.360219800 C22 C 0.060296200 0.583856840 0.358752570 C23 C -0.001010670 0.553024660 0.349405520 H1 H 0.026055590 1.045539880 0.349922720 H2 H 0.045959370 1.151057800 0.443401370 H3 H 0.082571510 1.142505040 0.266898900 H4 H -0.062726540 0.871819060 0.337343300 H5 H 0.087238830 1.222675550 0.550128760 H6 H 0.164320330 1.204617010 0.178428900 H7 H -0.141650690 0.634627270 0.326820390 H8 H 0.174720390 0.697565040 0.375798910 H9 H 0.202837710 0.783857750 0.470707500 H10 H 0.239450760 0.775302790 0.294205210 H11 H 0.094152430 0.504617990 0.364649180 H12 H 0.214676920 0.924385190 0.572310310 H13 H 0.291757980 0.906324950 0.200609440 H14 H -0.014212270 0.336336630 0.349000780 O1 O 0.166810890 1.136842750 0.623392420 O2 O 0.268048300 1.113113530 0.135185590 O3 O -0.133824520 0.364473290 0.330094790 N1 N 0.113368230 1.140794710 0.542428800 N2 N 0.185474010 1.123915090 0.194750520 N3 N -0.100721860 0.590757310 0.333536420 N4 N 0.182002780 0.980143550 0.554375130 N5 N 0.254108860 0.963264450 0.206697000 N6 N -0.032087080 0.430106250 0.345482960 #END data_T2_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 12.2698 _cell_length_b 14.5062 _cell_length_c 25.4108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683897620 0.854338820 0.392688620 C2 C 0.799551540 0.886974820 0.405260470 C3 C 0.866634200 0.852226870 0.444720750 C4 C 0.969601220 0.891357800 0.449852520 C5 C 1.143969440 0.931336390 0.474320590 C6 C 0.611114290 0.939713660 0.396346480 C7 C 0.519716540 0.949328650 0.428315830 C8 C 0.464164070 1.032827970 0.425949450 C9 C 0.345976460 1.154679950 0.436573930 C10 C 0.684667250 0.826201540 0.334674310 C11 C 0.655159430 0.740359960 0.314789630 C12 C 0.661520980 0.728377270 0.260558060 C13 C 0.657607620 0.674007390 0.175461070 C14 C 0.747710920 0.985775170 0.331594280 C15 C 0.834272260 0.958489430 0.372018910 C16 C 0.937261030 0.997697150 0.377103070 C17 C 1.004402730 0.963038630 0.416533670 C18 C 0.645835250 1.011228830 0.363104770 C19 C 0.590344310 1.094800430 0.360697490 C20 C 0.498965570 1.104509150 0.392630640 C21 C 0.719388310 0.897716650 0.301432540 C22 C 0.725786640 0.885831070 0.247171720 C23 C 0.696322380 0.800057920 0.227239260 H1 H 0.656931330 0.798790990 0.418509900 H2 H 0.839817200 0.796989600 0.470388870 H3 H 0.492904130 0.894094220 0.453987080 H4 H 0.628352030 0.685129010 0.340464590 H5 H 1.057320850 0.826430180 0.513159900 H6 H 0.326750010 1.030897990 0.478598630 H7 H 0.612073800 0.590841880 0.239555550 H8 H 0.774682860 1.041324320 0.305775300 H9 H 0.964074990 1.052922490 0.351425840 H10 H 0.617162730 1.150028610 0.335023340 H11 H 0.752609550 0.941062990 0.221501220 H12 H 1.158259600 1.034334020 0.416521740 H13 H 0.427686790 1.238801570 0.381959670 H14 H 0.713010330 0.798746500 0.142917210 O1 O 1.230652170 0.933621520 0.497032450 O2 O 0.271088450 1.202172230 0.451633650 O3 O 0.645855710 0.624185550 0.137668410 N1 N 1.055279550 0.873723330 0.484223730 N2 N 0.371922950 1.064984680 0.451901240 N3 N 0.638776600 0.653373920 0.228303580 N4 N 1.109642270 0.985694520 0.432176990 N5 N 0.426286010 1.176956220 0.399854750 N6 N 0.693139820 0.765345350 0.176256930 #END data_T2_00886 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 13.5708 _cell_length_b 20.6182 _cell_length_c 12.9336 _cell_angle_alpha 90.0 _cell_angle_beta 118.4646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224078740 0.797062420 0.177777840 C2 C 0.283273860 0.814699150 0.106306250 C3 C 0.333087520 0.874041750 0.108441560 C4 C 0.382899450 0.880498860 0.036643340 C5 C 0.474816800 0.915513150 -0.063610620 C6 C 0.105714200 0.775612490 0.088609360 C7 C 0.006186020 0.802087290 0.075847430 C8 C -0.093373270 0.775663490 -0.010841700 C9 C -0.277117120 0.749990630 -0.138561270 C10 C 0.283252090 0.736511550 0.248496000 C11 C 0.333045000 0.730117870 0.370175620 C12 C 0.382850700 0.670820630 0.417960550 C13 C 0.474778950 0.584478110 0.538424860 C14 C 0.224068270 0.702947970 0.046263670 C15 C 0.283268110 0.763491300 0.034749410 C16 C 0.333075950 0.769878260 -0.037114740 C17 C 0.382893770 0.829171960 -0.035079850 C18 C 0.105708340 0.724404380 0.017051890 C19 C 0.006174590 0.697922780 -0.069710460 C20 C -0.093379240 0.724336570 -0.082565330 C21 C 0.283246420 0.685303370 0.176938600 C22 C 0.333033310 0.625953970 0.224618380 C23 C 0.382845040 0.619493810 0.346237600 H1 H 0.224084170 0.836839170 0.233357050 H2 H 0.333097700 0.913585850 0.163715980 H3 H 0.006195710 0.841634770 0.131115470 H4 H 0.333053680 0.769669320 0.425436060 H5 H 0.453639080 0.975961740 0.055245280 H6 H -0.234757820 0.824421020 -0.013363740 H7 H 0.453619310 0.672903300 0.606408490 H8 H 0.224064800 0.663174060 -0.009319750 H9 H 0.333077790 0.730326070 -0.092368420 H10 H 0.006175880 0.658373900 -0.124970430 H11 H 0.333033050 0.586408870 0.169350630 H12 H 0.453622560 0.827092900 -0.152781500 H13 H -0.234775150 0.675551110 -0.221389280 H14 H 0.453600630 0.524033850 0.398381320 O1 O 0.525578390 0.949021310 -0.099170040 O2 O -0.378584840 0.749977270 -0.189273770 O3 O 0.525563450 0.550972780 0.624754430 N1 N 0.438808740 0.931821110 0.017650280 N2 N -0.205108240 0.790078220 -0.046537210 N3 N 0.438755440 0.648344880 0.533182490 N4 N 0.438799880 0.851644340 -0.094387020 N5 N -0.205117230 0.709901700 -0.158575150 N6 N 0.438746740 0.568168210 0.421144730 #END data_T2_00887 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 20.599 _cell_length_b 20.599 _cell_length_c 20.599 _cell_angle_alpha 115.9548 _cell_angle_beta 115.9548 _cell_angle_gamma 115.9548 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613972140 0.182562300 0.355464900 C2 C 0.531759290 0.060188490 0.241349530 C3 C 0.466726980 -0.036756160 0.208949700 C4 C 0.396778900 -0.140815970 0.100995350 C5 C 0.269841260 -0.329767390 -0.065255160 C6 C 0.730922210 0.257096840 0.408687270 C7 C 0.833398050 0.325753200 0.517024450 C8 C 0.930994060 0.387338790 0.549839660 C9 C 1.113259290 0.504097680 0.643385840 C10 C 0.573256940 0.221776160 0.324443390 C11 C 0.543116150 0.260687650 0.361906060 C12 C 0.508054340 0.292511000 0.323822130 C13 C 0.445481260 0.354334300 0.286511800 C14 C 0.605243340 0.169946750 0.221061260 C15 C 0.527010040 0.053324570 0.168220500 C16 C 0.457066170 -0.050718600 0.060195310 C17 C 0.392018510 -0.147695910 0.027696240 C18 C 0.726173000 0.250232830 0.335557780 C19 C 0.823736960 0.311790370 0.368268310 C20 C 0.926233910 0.380458860 0.476540520 C21 C 0.568507560 0.214912060 0.251313750 C22 C 0.533455360 0.246725050 0.213150930 C23 C 0.503293970 0.285631130 0.250523200 H1 H 0.617659380 0.187890240 0.412265180 H2 H 0.470391310 -0.031450250 0.265428250 H3 H 0.837061100 0.331052470 0.573499750 H4 H 0.546778120 0.265979470 0.418377960 H5 H 0.305453440 -0.277031450 0.070915010 H6 H 1.077606640 0.486383070 0.719682100 H7 H 0.466234690 0.349245230 0.392942550 H8 H 0.601552610 0.164611600 0.164256540 H9 H 0.453394060 -0.056015630 0.003716860 H10 H 0.820063640 0.306486870 0.311786740 H11 H 0.529781580 0.241414650 0.156666340 H12 H 0.291646360 -0.296986310 -0.141682480 H13 H 1.063800890 0.466430730 0.507086120 H14 H 0.452430020 0.329292740 0.180346950 O1 O 0.201056310 -0.432212980 -0.136825260 O2 O 1.215230690 0.570491950 0.715292480 O3 O 0.412221470 0.390355630 0.286130350 N1 N 0.322362700 -0.251697570 0.042777950 N2 N 1.044620820 0.462376830 0.649618960 N3 N 0.472789990 0.334134810 0.344022250 N4 N 0.314926590 -0.262444550 -0.071721130 N5 N 1.037184690 0.451629350 0.535119630 N6 N 0.465353590 0.323387290 0.229522690 #END data_T2_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 21.2737 _cell_length_b 10.0938 _cell_length_c 38.1064 _cell_angle_alpha 90.0 _cell_angle_beta 137.6861 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158411780 0.932049090 0.848863290 C2 C 0.169414590 1.082274840 0.850108810 C3 C 0.166345910 1.154662020 0.817778240 C4 C 0.177892070 1.291171680 0.825093930 C5 C 0.192841170 1.515124920 0.821292720 C6 C 0.246170860 0.882417490 0.903821930 C7 C 0.307668630 0.786724220 0.916669130 C8 C 0.383787410 0.755108690 0.969171480 C9 C 0.517894720 0.668772780 1.048759410 C10 C 0.077407560 0.909439630 0.840893430 C11 C -0.003014130 0.836514550 0.800815980 C12 C -0.068851730 0.827682630 0.800378240 C13 C -0.196739720 0.783402940 0.782259000 C14 C 0.184397820 1.046091280 0.919403370 C15 C 0.183553560 1.144325090 0.888489750 C16 C 0.195106490 1.280880820 0.895850140 C17 C 0.192063860 1.353366260 0.863564050 C18 C 0.260310050 0.944468190 0.942203170 C19 C 0.336429500 0.912944590 0.994741830 C20 C 0.397959520 0.817303380 1.007641790 C21 C 0.091546620 0.971490450 0.879274620 C22 C 0.025746770 0.962734070 0.878888320 C23 C -0.054680010 0.889877010 0.838848290 H1 H 0.147430430 0.883855730 0.819051020 H2 H 0.155417380 1.106734540 0.788133930 H3 H 0.296744420 0.738803880 0.887025400 H4 H -0.013933040 0.788602200 0.771173000 H5 H 0.170475970 1.380478590 0.770812520 H6 H 0.468057680 0.605631430 0.979058120 H7 H -0.186190670 0.710605990 0.735072800 H8 H 0.195381180 1.094292220 0.949215330 H9 H 0.206017150 1.328798070 0.925489530 H10 H 0.347344440 0.960868810 1.024381800 H11 H 0.036667310 1.010665790 0.908529280 H12 H 0.211580120 1.560868510 0.882391690 H13 H 0.509161270 0.786018780 1.090637490 H14 H -0.145085550 0.890993620 0.846652700 O1 O 0.197183270 1.621626410 0.808571280 O2 O 0.588030630 0.603904760 1.082087350 O3 O -0.271284010 0.741797020 0.761625690 N1 N 0.178682320 1.390973610 0.800270240 N2 N 0.457043590 0.666206250 0.995061080 N3 N -0.154914120 0.764362800 0.766851280 N4 N 0.200819750 1.488126480 0.860363670 N5 N 0.479181440 0.763359700 1.055154620 N6 N -0.132776540 0.861516360 0.826944760 #END data_T2_00889 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 22.5971 _cell_length_b 22.5971 _cell_length_c 22.5971 _cell_angle_alpha 118.213 _cell_angle_beta 118.213 _cell_angle_gamma 118.213 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.974294020 0.985754810 0.685209670 C2 C 1.093156550 1.088489450 0.839164680 C3 C 1.099099440 1.045744880 0.866415020 C4 C 1.216785180 1.156457710 1.015143610 C5 C 1.385186820 1.293785600 1.236603200 C6 C 0.903431700 0.992162190 0.659118610 C7 C 0.749803420 0.868400670 0.534947750 C8 C 0.707886170 0.898081300 0.532217470 C9 C 0.581738590 0.885860170 0.474147600 C10 C 1.062252500 1.063324510 0.705124810 C11 C 1.042210850 0.999421920 0.619680220 C12 C 1.133920160 1.088979070 0.655693720 C13 C 1.254398850 1.187269080 0.669135510 C14 C 1.173095670 1.258781440 0.901310460 C15 C 1.201324660 1.237043460 0.956745160 C16 C 1.319127930 1.347923630 1.105589640 C17 C 1.325204840 1.305357130 1.132997500 C18 C 1.011600410 1.140717130 0.776699880 C19 C 0.969834380 1.170582680 0.774125090 C20 C 0.816305800 1.046980920 0.650071550 C21 C 1.170421440 1.211879630 0.822706240 C22 C 1.262240310 1.301602120 0.858856090 C23 C 1.242339570 1.237878160 0.773547320 H1 H 0.890276720 0.870367410 0.593882900 H2 H 1.015564280 0.931016710 0.775603120 H3 H 0.666269110 0.753673350 0.444141320 H4 H 0.958677020 0.884695280 0.528879800 H5 H 1.201636730 1.063358500 1.028228840 H6 H 0.466076490 0.689900420 0.330191360 H7 H 1.081916750 0.965851190 0.508728980 H8 H 1.257116050 1.374170670 0.992643410 H9 H 1.402671680 1.462654880 1.196395300 H10 H 1.053378900 1.285314730 0.864936070 H11 H 1.345784900 1.416334770 0.949672710 H12 H 1.516098050 1.495227720 1.370053490 H13 H 0.780536770 1.121769150 0.672014000 H14 H 1.396375990 1.397719540 0.850551700 O1 O 1.448247620 1.328509240 1.326359240 O2 O 0.482136490 0.837995520 0.409524710 O3 O 1.291013490 1.200444400 0.644035090 N1 N 1.255765560 1.152852280 1.080863830 N2 N 0.567735260 0.803526960 0.427940120 N3 N 1.143747140 1.061629000 0.594909460 N4 N 1.425125760 1.385445140 1.264961030 N5 N 0.737095530 1.036119940 0.612037820 N6 N 1.313107810 1.294222310 0.779007380 #END data_T2_00890 loop_ _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 25.0892 _cell_length_b 11.3445 _cell_length_c 10.3246 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880017200 0.188234370 0.966190210 C2 C 0.938020240 0.156959240 0.936138350 C3 C 0.982652000 0.199788950 1.000896470 C4 C 1.032219130 0.160454850 0.958709470 C5 C 1.121550370 0.123751590 0.927523780 C6 C 0.856442230 0.236433450 0.840235380 C7 C 0.832468170 0.346115230 0.824326610 C8 C 0.813409730 0.373638710 0.701459170 C9 C 0.776085690 0.460313330 0.521387400 C10 C 0.851576330 0.071317190 0.992091320 C11 C 0.823529990 0.042144870 1.103889730 C12 C 0.800402660 -0.069221240 1.108764990 C13 C 0.755571960 -0.238882360 1.164456290 C14 C 0.888775870 0.042030360 0.775918440 C15 C 0.942785740 0.077409420 0.832611320 C16 C 0.992345810 0.037974050 0.790308720 C17 C 1.036995730 0.080720040 0.854941810 C18 C 0.861207790 0.156883270 0.736707570 C19 C 0.842162190 0.184298630 0.613736670 C20 C 0.818186360 0.293904020 0.597691020 C21 C 0.856341920 -0.008233200 0.888563580 C22 C 0.833223910 -0.119670630 0.893300800 C23 C 0.805179210 -0.148955920 1.004997590 H1 H 0.876317410 0.250025030 1.046603760 H2 H 0.978968190 0.261217420 1.080858280 H3 H 0.828787990 0.407547750 0.904285630 H4 H 0.819853920 0.103582440 1.183845330 H5 H 1.094583700 0.238653220 1.073238060 H6 H 0.778305050 0.546771140 0.701422830 H7 H 0.759538340 -0.093343900 1.290157030 H8 H 0.892479270 -0.019758500 0.695504210 H9 H 0.996023230 -0.023471590 0.710361090 H10 H 0.845843170 0.122856990 0.533786300 H11 H 0.836908780 -0.181107070 0.813346540 H12 H 1.108437930 0.007389860 0.772269300 H13 H 0.792158030 0.315507170 0.400454050 H14 H 0.773391580 -0.324606460 0.989186880 O1 O 1.169563130 0.125498620 0.938954120 O2 O 0.754146370 0.530184900 0.450603380 O3 O 0.729504070 -0.310566620 1.223871610 N1 N 1.083748260 0.184779140 1.000467050 N2 N 0.787912520 0.472995200 0.652671570 N3 N 0.770344420 -0.125741910 1.203345440 N4 N 1.091209660 0.060226940 0.838373670 N5 N 0.795374220 0.348443330 0.490577800 N6 N 0.777806110 -0.250294160 1.041251790 #END data_T2_00891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.5066 _cell_length_b 23.2263 _cell_length_c 17.0319 _cell_angle_alpha 90.0 _cell_angle_beta 45.9369 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.966193100 0.441660780 0.717780230 C2 C 1.034607150 0.394770040 0.634439330 C3 C 1.055854890 0.400705980 0.545325860 C4 C 1.120276960 0.352736530 0.478786600 C5 C 1.220288740 0.287733280 0.346132150 C6 C 0.788622390 0.416933860 0.829802240 C7 C 0.602968790 0.441506650 0.904997090 C8 C 0.460456380 0.412180730 1.002804870 C9 C 0.178583170 0.381589970 1.173456480 C10 C 1.127911280 0.447702610 0.716578450 C11 C 1.227600430 0.498141260 0.696525530 C12 C 1.370509290 0.494686440 0.699052940 C13 C 1.615414250 0.511842080 0.693849700 C14 C 1.043020610 0.345763250 0.757971230 C15 C 1.076409090 0.342592150 0.656307430 C16 C 1.140885700 0.294569150 0.589808270 C17 C 1.162176230 0.300437330 0.500705460 C18 C 0.830424370 0.364755610 0.851670520 C19 C 0.688000620 0.335368650 0.949479770 C20 C 0.502355160 0.359881370 1.024723950 C21 C 1.169713610 0.395524330 0.738446610 C22 C 1.312631350 0.392003840 0.741008160 C23 C 1.412408520 0.442387380 0.720971760 H1 H 0.933723630 0.482188660 0.700792020 H2 H 1.023585330 0.441006360 0.528436340 H3 H 0.570694380 0.481804740 0.888104450 H4 H 1.195319650 0.538436700 0.679629620 H5 H 1.141304750 0.372533360 0.347446530 H6 H 0.187626840 0.458462490 1.104868310 H7 H 1.503061720 0.577702410 0.665764650 H8 H 1.075489890 0.305233500 0.774954730 H9 H 1.173184750 0.254274530 0.606695860 H10 H 0.720294820 0.295071790 0.966364350 H11 H 1.344918450 0.351704320 0.757890120 H12 H 1.262829520 0.220844250 0.411020100 H13 H 0.309151480 0.306773940 1.168443640 H14 H 1.624583570 0.426013460 0.729340640 O1 O 1.263949990 0.266277010 0.266823690 O2 O 0.011364330 0.379142720 1.261652150 O3 O 1.739113570 0.535754240 0.684905300 N1 N 1.156598400 0.343808540 0.385286160 N2 N 0.264533760 0.424181130 1.093761470 N3 N 1.494922950 0.535719700 0.683066280 N4 N 1.222048480 0.262113020 0.419525180 N5 N 0.329983300 0.342485390 1.128000340 N6 N 1.560373130 0.454023930 0.717305010 #END data_T2_00892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.8834 _cell_length_b 26.6162 _cell_length_c 9.6271 _cell_angle_alpha 90.0 _cell_angle_beta 55.2993 _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 0.020985740 0.080782540 0.591099960 C2 C 0.108754170 0.111722110 0.431470490 C3 C 0.236699750 0.102758580 0.312322700 C4 C 0.300334410 0.135353900 0.175190450 C5 C 0.445871120 0.177374980 -0.070042130 C6 C -0.036308360 0.117689660 0.738970250 C7 C -0.030354010 0.113749600 0.878440810 C8 C -0.088750110 0.151366520 0.999988500 C9 C -0.168435600 0.202649270 1.232158490 C10 C -0.087778650 0.063489580 0.581002240 C11 C -0.125068590 0.013975180 0.587576200 C12 C -0.226710540 0.006006580 0.576180320 C13 C -0.386205230 -0.026842710 0.562980870 C14 C -0.093487740 0.154714940 0.559147320 C15 C 0.046468800 0.151948770 0.414085250 C16 C 0.110003310 0.184584990 0.276958430 C17 C 0.237904290 0.175674070 0.157764670 C18 C -0.098594010 0.157916630 0.721584930 C19 C -0.157051540 0.195576900 0.843075850 C20 C -0.151180240 0.191686850 0.982562910 C21 C -0.150064340 0.103716530 0.563616710 C22 C -0.251765440 0.095802060 0.552211750 C23 C -0.289140610 0.046326630 0.558754630 H1 H 0.069369270 0.049537480 0.604599860 H2 H 0.284794300 0.071687650 0.325749910 H3 H 0.017748900 0.082680840 0.891862210 H4 H -0.076956040 -0.017091030 0.600991420 H5 H 0.495667560 0.113863480 0.009743790 H6 H -0.066742900 0.136999270 1.201919660 H7 H -0.266083940 -0.073097690 0.589248790 H8 H -0.141863540 0.185961440 0.545639370 H9 H 0.061891560 0.215648880 0.263530960 H10 H -0.205155130 0.226642920 0.829642770 H11 H -0.299859870 0.126870750 0.538773380 H12 H 0.314594940 0.230808520 -0.040798260 H13 H -0.247818240 0.253943910 1.151380510 H14 H -0.447158450 0.043847510 0.538710450 O1 O 0.543479140 0.189447300 -0.200656330 O2 O -0.195222880 0.219831360 1.365197120 O3 O -0.457031500 -0.056116590 0.560473330 N1 N 0.425363460 0.137313680 0.036247170 N2 N -0.100691780 0.158958520 1.151380000 N3 N -0.287176390 -0.037561050 0.578352900 N4 N 0.327842530 0.200296990 0.009026740 N5 N -0.198212080 0.221942060 1.124159190 N6 N -0.384696900 0.025422450 0.551131830 #END data_T2_00893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.1818 _cell_length_b 7.2153 _cell_length_c 12.5865 _cell_angle_alpha 90.0 _cell_angle_beta 96.0866 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766723130 0.740653040 0.250185180 C2 C 0.717587540 0.785852890 0.351876320 C3 C 0.667354450 0.660817180 0.412273010 C4 C 0.627726160 0.729491290 0.502549840 C5 C 0.549935130 0.771669460 0.656113530 C6 C 0.717259350 0.870690920 0.163697480 C7 C 0.666735660 0.817008960 0.065827990 C8 C 0.626828710 0.957055220 -0.002197940 C9 C 0.548538470 1.130946030 -0.140786740 C10 C 0.878263750 0.801106390 0.271324640 C11 C 0.963117860 0.688896760 0.263995720 C12 C 1.058619750 0.770395590 0.286541020 C13 C 1.230238290 0.836229820 0.315115860 C14 C 0.785627030 1.085314580 0.303323160 C15 C 0.727873320 0.973383630 0.380788630 C16 C 0.688276940 1.042279580 0.471084730 C17 C 0.638035870 0.917457960 0.531529440 C18 C 0.727545030 1.058222890 0.192609940 C19 C 0.687658280 1.198475310 0.124640510 C20 C 0.637138170 1.145022400 0.026781550 C21 C 0.888549560 0.988638420 0.300237260 C22 C 0.984040200 1.070361080 0.322807700 C23 C 1.068929530 0.958361860 0.315520530 H1 H 0.758731260 0.594989150 0.227730000 H2 H 0.659421840 0.515983890 0.389944280 H3 H 0.658795880 0.672175240 0.043502330 H4 H 0.955169530 0.544062590 0.241673240 H5 H 0.554103010 0.511019710 0.582032390 H6 H 0.552833820 0.839938810 -0.147536050 H7 H 1.176918700 0.570117660 0.269865770 H8 H 0.793613900 1.230977060 0.325782940 H9 H 0.696231670 1.187109210 0.493415130 H10 H 0.695605970 1.343304530 0.146973850 H11 H 0.991979330 1.215190370 0.345143710 H12 H 0.584005150 1.056199920 0.666085170 H13 H 0.582737580 1.385119830 -0.063484920 H14 H 1.206820840 1.115299300 0.353916310 O1 O 0.504129910 0.743061000 0.732914900 O2 O 0.502473920 1.175075540 -0.225329890 O3 O 1.322164900 0.820677500 0.322912450 N1 N 0.574395920 0.645157880 0.578984660 N2 N 0.573195790 0.952823300 -0.103437090 N3 N 1.156952360 0.700452340 0.286959780 N4 N 0.590500590 0.938776910 0.624253110 N5 N 0.589299830 1.246442470 -0.058168440 N6 N 1.173056690 0.994071660 0.332228640 #END data_T2_00894 loop_ _symmetry_equiv_pos_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 12.258 _cell_length_b 12.6732 _cell_length_c 15.0611 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517131230 0.385567520 0.170171680 C2 C 0.511140590 0.305140840 0.094596090 C3 C 0.582100970 0.298934570 0.022648270 C4 C 0.562786420 0.219713210 -0.039329200 C5 C 0.566541460 0.105390320 -0.158083870 C6 C 0.406428600 0.441237140 0.172026570 C7 C 0.389316850 0.549497370 0.165189300 C8 C 0.281912310 0.584765050 0.168347250 C9 C 0.123102560 0.681732310 0.169813670 C10 C 0.523991970 0.321485080 0.256059270 C11 C 0.605755270 0.329021700 0.319861330 C12 C 0.597254950 0.263535930 0.393670610 C13 C 0.620984780 0.174549060 0.525527500 C14 C 0.356509740 0.255666080 0.187950170 C15 C 0.423746270 0.234461380 0.104269560 C16 C 0.404329330 0.155163020 0.042325170 C17 C 0.475188970 0.148869370 -0.029633260 C18 C 0.319033630 0.370557290 0.181699980 C19 C 0.211543410 0.405724210 0.184866260 C20 C 0.194314480 0.513921260 0.178043060 C21 C 0.436597050 0.250805060 0.265732720 C22 C 0.427982660 0.185249520 0.339538150 C23 C 0.509657710 0.192692240 0.403366600 H1 H 0.585014540 0.440466310 0.162654990 H2 H 0.649600640 0.353517650 0.015186090 H3 H 0.456815660 0.604080110 0.157720130 H4 H 0.673252850 0.383604400 0.312384040 H5 H 0.682615490 0.226313770 -0.143655220 H6 H 0.276647200 0.753956920 0.156545070 H7 H 0.732466870 0.289616900 0.482182600 H8 H 0.288627200 0.200765280 0.195460990 H9 H 0.336838510 0.100572960 0.049804320 H10 H 0.144051720 0.351133860 0.192338560 H11 H 0.360489290 0.130659460 0.347002530 H12 H 0.428547000 0.020837690 -0.115533260 H13 H 0.022578230 0.548481540 0.184669020 H14 H 0.478396920 0.084142330 0.510305530 O1 O 0.592802310 0.061818380 -0.226341180 O2 O 0.059590870 0.754843390 0.167962890 O3 O 0.658286020 0.144955280 0.595658410 N1 N 0.616329230 0.191635650 -0.117215120 N2 N 0.236590930 0.685184400 0.163575110 N3 N 0.662937660 0.250873510 0.468183360 N4 N 0.479494980 0.080971880 -0.102069220 N5 N 0.099756500 0.574520630 0.178720430 N6 N 0.526103300 0.140209440 0.483328860 #END data_T2_00895 loop_ _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 12.3168 _cell_length_b 7.0974 _cell_length_c 26.8359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756054060 0.263628660 0.109827620 C2 C 0.734773360 0.332796650 0.056732560 C3 C 0.743788320 0.225536250 0.013514410 C4 C 0.720797610 0.314814910 -0.031413630 C5 C 0.692361180 0.393790080 -0.113591250 C6 C 0.842488200 0.394871480 0.131521350 C7 C 0.942107530 0.339823330 0.151199070 C8 C 1.009732360 0.481325520 0.169185320 C9 C 1.148517720 0.656670580 0.203122480 C10 C 0.651935350 0.302341190 0.139165540 C11 C 0.591306350 0.169477170 0.165253250 C12 C 0.498640500 0.233140500 0.189646940 C13 C 0.341591740 0.264825790 0.235407000 C14 C 0.699094700 0.613312980 0.106806660 C15 C 0.703781660 0.523060230 0.055088950 C16 C 0.680747100 0.612557700 0.010170960 C17 C 0.689733790 0.505520790 -0.033061070 C18 C 0.811496470 0.585136350 0.129877700 C19 C 0.879065610 0.726848820 0.147855480 C20 C 0.978668810 0.672031970 0.167537850 C21 C 0.620943420 0.492606120 0.137521870 C22 C 0.528265020 0.556500620 0.161909720 C23 C 0.467576700 0.423845960 0.187999520 H1 H 0.780127320 0.115842870 0.111102600 H2 H 0.767714230 0.078589930 0.014787100 H3 H 0.966037430 0.192878530 0.152468280 H4 H 0.615241290 0.022534210 0.166518500 H5 H 0.740383500 0.121002110 -0.092450700 H6 H 1.157990810 0.361667740 0.197506150 H7 H 0.419245980 0.002930690 0.227049950 H8 H 0.675022820 0.761099030 0.105528290 H9 H 0.656802510 0.759495620 0.008904550 H10 H 0.855124980 0.873788280 0.146585700 H11 H 0.504329730 0.703442370 0.160636180 H12 H 0.650285940 0.674127190 -0.097229090 H13 H 1.067892860 0.914793080 0.192728930 H14 H 0.329149660 0.556056930 0.222272460 O1 O 0.685234580 0.384745760 -0.158517530 O2 O 1.233728120 0.700842140 0.222327030 O3 O 0.263431030 0.229661200 0.261124790 N1 N 0.721670430 0.251254630 -0.080423210 N2 N 1.112301210 0.476372650 0.190791800 N3 N 0.421312560 0.140827570 0.218439380 N4 N 0.673146240 0.549152510 -0.082996630 N5 N 1.063777390 0.774270830 0.188218100 N6 N 0.372788370 0.438725870 0.215865710 #END data_T2_00896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.7968 _cell_length_b 26.994 _cell_length_c 10.5859 _cell_angle_alpha 90.0 _cell_angle_beta 62.2523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306637920 0.959374360 0.502694120 C2 C 0.243000730 0.969010650 0.504118910 C3 C 0.210816870 1.014021200 0.534344480 C4 C 0.153286190 1.015188490 0.530044330 C5 C 0.058163150 1.036484040 0.537212630 C6 C 0.295132260 0.916859010 0.607491990 C7 C 0.306785440 0.918008690 0.724676200 C8 C 0.293107970 0.875303540 0.807340200 C9 C 0.278925870 0.815631650 0.974985430 C10 C 0.350964780 0.938903160 0.354424280 C11 C 0.409551400 0.958600220 0.258796680 C12 C 0.442815600 0.934449930 0.128594680 C13 C 0.515266490 0.909024240 -0.096626380 C14 C 0.261566150 0.881358240 0.441236100 C15 C 0.218477250 0.926561950 0.470679420 C16 C 0.160932700 0.927674970 0.466324180 C17 C 0.128705700 0.972641130 0.496527010 C18 C 0.270608540 0.874410040 0.574052500 C19 C 0.256900640 0.831661610 0.656655200 C20 C 0.268527320 0.832756050 0.773823270 C21 C 0.326441080 0.896454180 0.320984570 C22 C 0.359666860 0.872253570 0.190776350 C23 C 0.418235190 0.891902640 0.095077370 H1 H 0.325684420 0.992346850 0.528669750 H2 H 0.229762370 1.046804290 0.560156340 H3 H 0.325726270 0.950792970 0.750495020 H4 H 0.428486830 0.991385850 0.284624060 H5 H 0.112902400 1.088374670 0.580303380 H6 H 0.315017460 0.886182160 0.981076400 H7 H 0.531374830 0.971689910 0.000016840 H8 H 0.242515720 0.848387270 0.415263990 H9 H 0.141998500 0.894891250 0.440484750 H10 H 0.237961880 0.798879060 0.630822630 H11 H 0.340722780 0.839472150 0.164952650 H12 H 0.041608750 0.964969960 0.483089780 H13 H 0.243725090 0.762776840 0.883861740 H14 H 0.460081750 0.848284460 -0.097195580 O1 O 0.012420210 1.059992170 0.550425480 O2 O 0.277892170 0.794423720 1.076803730 O3 O 0.562058100 0.906736270 -0.211756130 N1 N 0.109824830 1.053034330 0.554001450 N2 N 0.298871730 0.863908610 0.928891040 N3 N 0.501257180 0.943881920 0.011245230 N4 N 0.071428160 0.986571930 0.501644660 N5 N 0.260474660 0.797446260 0.876534910 N6 N 0.462860170 0.877419520 -0.041111390 #END data_T2_00897 loop_ _symmetry_equiv_pos_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 8.4738 _cell_length_b 18.9046 _cell_length_c 15.7884 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504332380 0.948284700 0.582489630 C2 C 0.438255720 1.021048000 0.605693670 C3 C 0.501030330 1.085971600 0.581357350 C4 C 0.423168160 1.146472640 0.609102560 C5 C 0.340885360 1.260070140 0.637585850 C6 C 0.533668220 0.909941880 0.666343690 C7 C 0.676698820 0.881426570 0.693024840 C8 C 0.679101070 0.848461940 0.771793490 C9 C 0.744941200 0.789560100 0.894431790 C10 C 0.369938360 0.908460210 0.538782100 C11 C 0.375276540 0.878725040 0.458191480 C12 C 0.239950820 0.844546300 0.429659950 C13 C 0.051598320 0.783407490 0.354264610 C14 C 0.254095870 0.940386410 0.675142440 C15 C 0.302101750 1.016750400 0.656106110 C16 C 0.224075020 1.077229890 0.683903000 C17 C 0.286697590 1.142165070 0.659632160 C18 C 0.397513500 0.905644280 0.716756560 C19 C 0.399740560 0.872684910 0.795571560 C20 C 0.542630500 0.844154380 0.822323420 C21 C 0.233783390 0.904162650 0.589194900 C22 C 0.098320030 0.869983370 0.560737770 C23 C 0.103480510 0.840238690 0.480189400 H1 H 0.610089570 0.951625180 0.543332810 H2 H 0.606175370 1.089286450 0.542416770 H3 H 0.781847180 0.884746130 0.654087420 H4 H 0.480429160 0.882049950 0.419257910 H5 H 0.542032580 1.239637310 0.563565160 H6 H 0.911942540 0.808877870 0.798704110 H7 H 0.277182940 0.803263290 0.304180340 H8 H 0.148339760 0.937050670 0.714300680 H9 H 0.118914110 1.073907080 0.722830270 H10 H 0.294582950 0.869366700 0.834501950 H11 H -0.006833210 0.866670190 0.599672290 H12 H 0.146212280 1.227143770 0.710121800 H13 H 0.516121810 0.796382680 0.945260440 H14 H -0.118636490 0.790768380 0.450737830 O1 O 0.333127490 1.323991810 0.639363070 O2 O 0.818974610 0.758210410 0.948197850 O3 O -0.014744060 0.750844840 0.298671200 N1 N 0.452970740 1.218073880 0.596852420 N2 N 0.798984760 0.815156510 0.816803620 N3 N 0.205259860 0.809885570 0.354246270 N4 N 0.239792720 1.211345090 0.675783680 N5 N 0.585806990 0.808428070 0.895735230 N6 N -0.007918390 0.803157090 0.433177740 #END data_T2_00898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.9908 _cell_length_b 12.7164 _cell_length_c 50.4498 _cell_angle_alpha 90.0 _cell_angle_beta 167.0619 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194739840 0.931560060 0.284912250 C2 C 0.091456600 0.923790130 0.219697790 C3 C 0.117050620 0.943630170 0.268114380 C4 C 0.009016930 0.932162720 0.193830610 C5 C -0.132025790 0.924645670 0.110308240 C6 C 0.195323710 0.824034640 0.271814750 C7 C 0.308274570 0.759964710 0.364066640 C8 C 0.287615930 0.664576510 0.333624350 C9 C 0.307829050 0.502194470 0.331012690 C10 C 0.134858720 1.008786610 0.213929280 C11 C 0.196943660 1.100085220 0.257496330 C12 C 0.125402970 1.160106970 0.178356290 C13 C 0.051704860 1.284550680 0.085866510 C14 C -0.043000840 0.875871420 0.066600810 C15 C -0.037898290 0.893489940 0.100914320 C16 C -0.146074560 0.881995540 0.026492950 C17 C -0.120638720 0.901792150 0.074770970 C18 C 0.065968010 0.793734110 0.153030570 C19 C 0.045146540 0.698329450 0.122442640 C20 C 0.157960090 0.634205570 0.214564540 C21 C 0.005502860 0.978486220 0.095144940 C22 C -0.066182800 1.038450090 0.015873760 C23 C -0.004252390 1.129736500 0.059296890 H1 H 0.295214120 0.955094750 0.377176290 H2 H 0.216952160 0.967040400 0.359849790 H3 H 0.408174470 0.783370860 0.455802460 H4 H 0.296841940 1.123486330 0.349232830 H5 H 0.073567970 0.966922630 0.288498830 H6 H 0.476258540 0.580172800 0.490553920 H7 H 0.241763990 1.296422970 0.266117980 H8 H -0.143477630 0.852335190 -0.025663620 H9 H -0.245977150 0.858603760 -0.065246770 H10 H -0.054757650 0.674933630 0.030703330 H11 H -0.166088490 1.015048850 -0.075864870 H12 H -0.302486480 0.878835390 -0.056822800 H13 H 0.100204830 0.492085910 0.145232300 H14 H -0.134289460 1.208334460 -0.079203260 O1 O -0.174114370 0.928880570 0.097058580 O2 O 0.354795570 0.420916320 0.362443860 O3 O 0.046795820 1.361667820 0.067659440 N1 N -0.000895680 0.945370770 0.212697720 N2 N 0.375771880 0.583603420 0.401697580 N3 N 0.156448440 1.253552470 0.191773810 N4 N -0.203428210 0.897929540 0.026716980 N5 N 0.173239170 0.536161750 0.215716820 N6 N -0.046084560 1.206111080 0.005792790 #END data_T2_00899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8757 _cell_length_b 12.4124 _cell_length_c 19.4759 _cell_angle_alpha 90.0 _cell_angle_beta 92.8342 _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 0.603387940 0.691202490 0.942671690 C2 C 0.702447980 0.698336930 1.001046190 C3 C 0.685496640 0.678150260 1.070232680 C4 C 0.787683150 0.689047090 1.115550870 C5 C 0.924261720 0.695609320 1.209618130 C6 C 0.600772170 0.801388240 0.907450540 C7 C 0.498307690 0.867883740 0.897925690 C8 C 0.514962500 0.965473910 0.864508520 C9 C 0.493686680 1.132017800 0.813261480 C10 C 0.651892300 0.611678080 0.890454210 C11 C 0.592435710 0.518635260 0.866660050 C12 C 0.652112700 0.456644600 0.818975550 C13 C 0.710241960 0.328664840 0.741400060 C14 C 0.815346340 0.746492340 0.900176120 C15 C 0.817774690 0.728420130 0.977924190 C16 C 0.920086660 0.739343520 1.023199600 C17 C 0.903278010 0.719200160 1.092375130 C18 C 0.716099610 0.831471790 0.884328450 C19 C 0.732900270 0.929077620 0.850892270 C20 C 0.630557530 0.995627380 0.841332790 C21 C 0.767219890 0.641761480 0.867332110 C22 C 0.827026880 0.579829030 0.819626860 C23 C 0.767707300 0.486797570 0.795799820 H1 H 0.513810040 0.667836340 0.960633740 H2 H 0.596428600 0.654907380 1.088085340 H3 H 0.409241630 0.844645010 0.915783030 H4 H 0.503371670 0.495401700 0.884522740 H5 H 0.738467430 0.653842750 1.218875010 H6 H 0.344272120 1.053370390 0.856003280 H7 H 0.542541610 0.317897510 0.790230480 H8 H 0.904926920 0.769860050 0.882218540 H9 H 1.009154610 0.762567500 1.005338070 H10 H 0.821970140 0.952305720 0.833035290 H11 H 0.916098630 0.603062670 0.801774940 H12 H 1.073739860 0.741299200 1.151656050 H13 H 0.679543730 1.140826490 0.788782750 H14 H 0.877813050 0.405355270 0.723010340 O1 O 0.967767420 0.690907190 1.267964310 O2 O 0.450014960 1.215654120 0.791349000 O3 O 0.710435530 0.249654700 0.704968580 N1 N 0.803107500 0.675385390 1.186314340 N2 N 0.434386840 1.049105060 0.846898000 N3 N 0.619826500 0.361176040 0.785359310 N4 N 0.983675940 0.722486880 1.150111940 N5 N 0.614955500 1.096207000 0.810695960 N6 N 0.800395390 0.408277690 0.749157190 #END data_T2_00900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.373 _cell_length_b 15.0844 _cell_length_c 9.4823 _cell_angle_alpha 90.0 _cell_angle_beta 80.4659 _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 0.127133090 0.268002320 0.287343800 C2 C 0.111933150 0.315695650 0.425319670 C3 C 0.080416230 0.355470850 0.452671350 C4 C 0.071150910 0.395628100 0.585421020 C5 C 0.044336940 0.469595670 0.784403600 C6 C 0.160563060 0.314199460 0.233435230 C7 C 0.169945560 0.352729050 0.099405080 C8 C 0.201589810 0.391630050 0.070736010 C9 C 0.250275350 0.463265770 -0.028187400 C10 C 0.135981030 0.174543220 0.331500370 C11 C 0.124682940 0.095645690 0.279972010 C12 C 0.135639040 0.017092670 0.333833080 C13 C 0.146141170 -0.128043110 0.387233160 C14 C 0.166731140 0.268650820 0.474842460 C15 C 0.133478520 0.316048360 0.527337730 C16 C 0.124242340 0.356188460 0.660189930 C17 C 0.092746360 0.395981630 0.687676340 C18 C 0.182108580 0.314552330 0.335453940 C19 C 0.213772060 0.353446750 0.306926060 C20 C 0.223185340 0.391983820 0.172991410 C21 C 0.157526540 0.174895960 0.433519280 C22 C 0.168509260 0.096363520 0.487491610 C23 C 0.157234430 0.017446110 0.436088160 H1 H 0.110397240 0.267730530 0.208104450 H2 H 0.063776660 0.355188680 0.373881610 H3 H 0.153305030 0.352453160 0.020618990 H4 H 0.108041400 0.095377290 0.201189740 H5 H 0.021688190 0.452074180 0.602033700 H6 H 0.210226570 0.446270850 -0.141900460 H7 H 0.114885610 -0.095062330 0.238441480 H8 H 0.183465710 0.268927030 0.554086850 H9 H 0.140881930 0.356451320 0.738979770 H10 H 0.230410750 0.353715800 0.385719420 H11 H 0.185147110 0.096640080 0.566288370 H12 H 0.084323790 0.453099740 0.898616040 H13 H 0.272862670 0.447294990 0.154680200 H14 H 0.177521860 -0.094036770 0.535021710 O1 O 0.023566510 0.510345160 0.866054180 O2 O 0.271200740 0.502713210 -0.111059840 O3 O 0.145973310 -0.208289180 0.388507090 N1 N 0.042208040 0.440395270 0.646601910 N2 N 0.218562340 0.434978280 -0.049256180 N3 N 0.129390660 -0.071374290 0.306474880 N4 N 0.075941860 0.440947420 0.806332920 N5 N 0.252296120 0.435531000 0.110475140 N6 N 0.163124440 -0.070821840 0.466206480 #END data_T2_00901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.5902 _cell_length_b 17.1591 _cell_length_c 22.7016 _cell_angle_alpha 90.0 _cell_angle_beta 44.6508 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089704400 0.653614890 0.299739210 C2 C 0.108233740 0.726570820 0.321522870 C3 C 0.056679420 0.786198090 0.374925620 C4 C 0.084886410 0.847877400 0.386668270 C5 C 0.102125250 0.960830460 0.426518050 C6 C 0.147422410 0.652622700 0.204181080 C7 C 0.128828500 0.650066630 0.158889970 C8 C 0.190003880 0.649539870 0.071918760 C9 C 0.268083520 0.647679470 -0.070404560 C10 C 0.110503320 0.584116550 0.322829360 C11 C 0.060857930 0.523975580 0.377328770 C12 C 0.090971870 0.465854680 0.390177710 C13 C 0.111723860 0.357701860 0.432084980 C14 C 0.231620370 0.657231350 0.225611640 C15 C 0.185450390 0.728538380 0.281189960 C16 C 0.213748300 0.790200580 0.292883180 C17 C 0.162282530 0.849849540 0.346241650 C18 C 0.224639560 0.654590380 0.163847830 C19 C 0.285899010 0.654069290 0.076846760 C20 C 0.267400230 0.651512150 0.031491860 C21 C 0.187720490 0.586084190 0.282496210 C22 C 0.217927610 0.527978250 0.295285850 C23 C 0.168367810 0.467826770 0.349751180 H1 H 0.029726680 0.652089190 0.331068140 H2 H -0.002956750 0.784671010 0.406078970 H3 H 0.069192330 0.648545690 0.190042930 H4 H 0.001221820 0.522461790 0.408481020 H5 H -0.005168950 0.932162690 0.471301460 H6 H 0.146766210 0.645463990 0.016368010 H7 H 0.003615350 0.380006350 0.476407750 H8 H 0.291597590 0.658762300 0.194283980 H9 H 0.273382140 0.791713070 0.261737980 H10 H 0.345532860 0.655587790 0.045701140 H11 H 0.277561750 0.529503700 0.264139100 H12 H 0.219311460 0.937882930 0.354047690 H13 H 0.371246960 0.651182480 -0.100886350 H14 H 0.228096420 0.385725700 0.359152460 O1 O 0.090274770 1.022662210 0.459687010 O2 O 0.289831720 0.646092920 -0.137837600 O3 O 0.101809970 0.297439060 0.466401180 N1 N 0.050083350 0.915409030 0.434561450 N2 N 0.192201350 0.647246500 0.009022800 N3 N 0.058307510 0.398929910 0.439314660 N4 N 0.170982320 0.918489640 0.371411830 N5 N 0.313100380 0.650327630 -0.054126940 N6 N 0.179206600 0.402010900 0.376165070 #END data_T2_00902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5801 _cell_length_b 12.4463 _cell_length_c 29.2903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183222590 0.964641260 0.149512310 C2 C 0.266321670 0.918909960 0.116710280 C3 C 0.361199900 0.968318610 0.104202510 C4 C 0.426409720 0.913313210 0.073785920 C5 C 0.559710730 0.857391670 0.025458410 C6 C 0.078499680 0.967490320 0.122998320 C7 C 0.015413530 1.057762650 0.115772950 C8 C -0.077379780 1.043624380 0.090644680 C9 C -0.235678560 1.063120980 0.052083770 C10 C 0.168731500 0.880470200 0.187054850 C11 C 0.181558940 0.897561280 0.233688690 C12 C 0.164707050 0.810223250 0.262431860 C13 C 0.146571070 0.694621320 0.323295020 C14 C 0.130406220 0.778858000 0.117664220 C15 C 0.237584080 0.817825070 0.099381780 C16 C 0.302744060 0.762698500 0.068953940 C17 C 0.397605390 0.811993290 0.056417130 C18 C 0.049761890 0.866404860 0.105669630 C19 C -0.043042730 0.852140350 0.080523950 C20 C -0.106184300 0.942304400 0.073275740 C21 C 0.139993820 0.779384590 0.169726200 C22 C 0.123102830 0.691940240 0.198439850 C23 C 0.135902770 0.708903530 0.245063130 H1 H 0.205546820 1.043158580 0.162970980 H2 H 0.383393460 1.046383090 0.117590150 H3 H 0.037610920 1.135828980 0.129157460 H4 H 0.203760470 0.975629980 0.247069540 H5 H 0.567439000 1.005538580 0.059784410 H6 H -0.160747070 1.193881960 0.084164110 H7 H 0.189226510 0.856518560 0.332452450 H8 H 0.108087100 0.700341350 0.104203270 H9 H 0.280549790 0.684625450 0.055575540 H10 H -0.065233300 0.774069130 0.067142500 H11 H 0.100915790 0.613871420 0.185054690 H12 H 0.483894810 0.711669460 0.009407710 H13 H -0.244293160 0.900012540 0.033788140 H14 H 0.105679980 0.562649830 0.282075780 O1 O 0.641277380 0.854485860 0.003566270 O2 O -0.315153010 1.101859510 0.035592180 O3 O 0.144527260 0.658753170 0.361700730 N1 N 0.524330830 0.938583940 0.054562740 N2 N -0.156796570 1.114760720 0.077361490 N3 N 0.170529400 0.799206210 0.309606590 N4 N 0.479336150 0.780314070 0.027431320 N5 N -0.201791020 0.956490970 0.050229800 N6 N 0.125535050 0.640936160 0.282474980 #END data_T2_00903 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 53.1231 _cell_length_b 16.0217 _cell_length_c 13.6866 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553676800 0.137949920 0.561145720 C2 C 0.573509070 0.071668160 0.537787080 C3 C 0.582392800 0.010967820 0.601837700 C4 C 0.600535150 -0.043865480 0.566440440 C5 C 0.629981570 -0.147621420 0.544537200 C6 C 0.565973470 0.222264500 0.539420680 C7 C 0.568522840 0.288222670 0.604850240 C8 C 0.580326720 0.360076990 0.570826680 C9 C 0.598071560 0.490125270 0.551455880 C10 C 0.532803550 0.127063690 0.485216760 C11 C 0.507464390 0.112938760 0.505069010 C12 C 0.491373670 0.104683410 0.425458450 C13 C 0.457636880 0.086877230 0.321952490 C14 C 0.570140700 0.148407300 0.384193370 C15 C 0.582467060 0.077358130 0.441507080 C16 C 0.600614580 0.022541800 0.405991400 C17 C 0.609513960 -0.038162340 0.469936590 C18 C 0.574931560 0.227954530 0.443140110 C19 C 0.586744830 0.299796610 0.409001900 C20 C 0.589305610 0.365780260 0.474322730 C21 C 0.541761610 0.132753620 0.388936080 C22 C 0.525686310 0.124512820 0.309221820 C23 C 0.500352430 0.110386540 0.328954780 H1 H 0.546719410 0.133528610 0.635931340 H2 H 0.575471890 0.006572390 0.676191870 H3 H 0.561603710 0.283825190 0.679206760 H4 H 0.500547380 0.108539200 0.579428400 H5 H 0.611207930 -0.131320470 0.678414090 H6 H 0.581991850 0.452541050 0.684745130 H7 H 0.453427480 0.083349780 0.474638140 H8 H 0.577099440 0.152825210 0.309409360 H9 H 0.607530420 0.026934640 0.331629900 H10 H 0.593662430 0.304187500 0.334642710 H11 H 0.532606020 0.128902070 0.234865370 H12 H 0.637250210 -0.114779120 0.398513540 H13 H 0.608033710 0.469083660 0.404843940 H14 H 0.479469690 0.099892970 0.194737410 O1 O 0.643763610 -0.206493730 0.559087650 O2 O 0.605387470 0.560373100 0.567399330 O3 O 0.436527920 0.075454770 0.291438900 N1 N 0.613186920 -0.110303400 0.609582200 N2 N 0.585861890 0.435828180 0.615508300 N3 N 0.465604020 0.090519960 0.418978790 N4 N 0.627212520 -0.101394640 0.458835410 N5 N 0.599887660 0.444736820 0.464761650 N6 N 0.479629740 0.099428450 0.268231910 #END data_T2_00904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2961 _cell_length_b 11.6773 _cell_length_c 24.5419 _cell_angle_alpha 90.0 _cell_angle_beta 79.8283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166367460 0.210812410 0.905381600 C2 C 0.157484140 0.271526900 0.852267810 C3 C 0.201143330 0.319339320 0.812785390 C4 C 0.184056620 0.370990310 0.767127160 C5 C 0.179042460 0.464667530 0.685558580 C6 C 0.127996430 0.274035470 0.952981840 C7 C 0.146855850 0.323974130 0.998203330 C8 C 0.104962170 0.377738540 1.037269360 C9 C 0.054167010 0.475298870 1.112062450 C10 C 0.139707920 0.091502460 0.903389680 C11 C 0.168421300 -0.012039080 0.906888890 C12 C 0.136385950 -0.111790290 0.904217680 C13 C 0.103786020 -0.297556420 0.901977610 C14 C 0.058281270 0.217602400 0.894408910 C15 C 0.098674300 0.275221160 0.846297630 C16 C 0.081516330 0.326854130 0.800641130 C17 C 0.125110080 0.374693130 0.761143060 C18 C 0.069186230 0.277729950 0.947011630 C19 C 0.027227630 0.331489110 0.986058840 C20 C 0.046015470 0.381441710 1.031285330 C21 C 0.080897680 0.095196800 0.897419400 C22 C 0.048793710 -0.004523960 0.894744570 C23 C 0.077439520 -0.108087550 0.898233610 H1 H 0.212048030 0.207945680 0.910017550 H2 H 0.246562390 0.316473610 0.817396500 H3 H 0.192275610 0.321116440 1.002812460 H4 H 0.213841880 -0.014887180 0.911495870 H5 H 0.258889440 0.438131740 0.712347700 H6 H 0.144564730 0.447854140 1.102815810 H7 H 0.189994780 -0.259682370 0.910470260 H8 H 0.012601590 0.220474730 0.889770250 H9 H 0.036096840 0.329694910 0.796030230 H10 H -0.018191190 0.334337790 0.981446010 H11 H 0.003375550 -0.001665650 0.890129900 H12 H 0.087920370 0.448871750 0.694991320 H13 H -0.026404740 0.458592360 1.085460390 H14 H 0.019025230 -0.248942320 0.893115110 O1 O 0.192549560 0.515376500 0.642165950 O2 O 0.042390420 0.528133900 1.155023150 O3 O 0.102062020 -0.401165050 0.902383060 N1 N 0.215497620 0.425781430 0.721022360 N2 N 0.108561220 0.434890140 1.086256730 N3 N 0.151050570 -0.226925070 0.906357920 N4 N 0.123418370 0.431565470 0.711674730 N5 N 0.016481980 0.440674890 1.076908970 N6 N 0.058971270 -0.221140630 0.897010070 #END data_T2_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 11.6831 _cell_length_b 16.2052 _cell_length_c 12.9135 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.973389900 0.186093370 0.485215550 C2 C 1.033843710 0.170215450 0.588381040 C3 C 1.084711010 0.096418890 0.618738310 C4 C 1.135583170 0.094438790 0.716109920 C5 C 1.229454060 0.059420980 0.866575770 C6 C 0.852524330 0.215222560 0.512391360 C7 C 0.750887550 0.179272280 0.478848860 C8 C 0.649225650 0.215153740 0.512298050 C9 C 0.461598360 0.250015450 0.544780520 C10 C 1.033813710 0.260242370 0.436378240 C11 C 1.084653270 0.262136060 0.338939630 C12 C 1.135512520 0.335867110 0.308481500 C13 C 1.229382450 0.440582230 0.223020350 C14 C 0.973391000 0.313893250 0.604412770 C15 C 1.033844270 0.239751600 0.653236220 C16 C 1.084712260 0.237864550 0.750662570 C17 C 1.135583820 0.164136600 0.781115880 C18 C 0.852524770 0.284759090 0.577247050 C19 C 0.750888940 0.320719340 0.610774660 C20 C 0.649225980 0.284851590 0.577304300 C21 C 1.033814330 0.329778970 0.501233950 C22 C 1.084654380 0.403582310 0.470864720 C23 C 1.135513170 0.405564790 0.373487250 H1 H 0.973390450 0.132080020 0.434842490 H2 H 1.084716450 0.042720330 0.568642000 H3 H 0.750892490 0.125569840 0.428759110 H4 H 1.084657160 0.208429040 0.288857470 H5 H 1.207817670 -0.025551170 0.745114060 H6 H 0.504844350 0.148943650 0.450500930 H7 H 1.207767290 0.323397200 0.155947320 H8 H 0.973392440 0.367903290 0.654791410 H9 H 1.084719100 0.291572440 0.800743130 H10 H 0.750895220 0.374423440 0.660861640 H11 H 1.084659080 0.457282030 0.520959180 H12 H 1.207819460 0.176600810 0.933658150 H13 H 0.504845320 0.351096840 0.639043240 H14 H 1.207766880 0.525549870 0.344490640 O1 O 1.281292740 0.020838410 0.931718690 O2 O 0.357984350 0.250031940 0.544753740 O3 O 1.281237840 0.479160490 0.157884420 N1 N 1.192676950 0.032365920 0.769572410 N2 N 0.535125390 0.195578790 0.494007670 N3 N 1.192594300 0.358766870 0.218474860 N4 N 1.192677970 0.141239500 0.871116880 N5 N 0.535126270 0.304452110 0.595552740 N6 N 1.192595470 0.467640370 0.320019870 #END data_T2_00906 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.3684 _cell_length_b 15.1933 _cell_length_c 37.9403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.914171380 0.841044870 0.389575700 C2 C 0.781853780 0.852098600 0.372302000 C3 C 0.748286730 0.825080890 0.338472430 C4 C 0.622365230 0.841186250 0.327577140 C5 C 0.430286300 0.852099400 0.297451060 C6 C 0.957311250 0.933337450 0.400558990 C7 C 1.071308250 0.974653610 0.390491100 C8 C 1.092986340 1.059102440 0.403366340 C9 C 1.173311600 1.196135020 0.417112590 C10 C 0.890999750 0.790149690 0.423781960 C11 C 0.949198360 0.711050230 0.433234220 C12 C 0.915056590 0.675050970 0.465632350 C13 C 0.892355150 0.589783580 0.515408910 C14 C 0.749882870 0.917760450 0.430393660 C15 C 0.692464380 0.893839590 0.394511140 C16 C 0.566456550 0.909987640 0.383648710 C17 C 0.532767960 0.883024220 0.349837910 C18 C 0.867921280 0.975078810 0.422768250 C19 C 0.889475960 1.059561210 0.435667820 C20 C 1.003388950 1.100940750 0.425627120 C21 C 0.801609610 0.831890970 0.445991260 C22 C 0.767367250 0.795957540 0.478410670 C23 C 0.825459550 0.716888830 0.487893110 H1 H 0.983601350 0.808623360 0.372323960 H2 H 0.817324860 0.792837040 0.321322780 H3 H 1.140342000 0.942412740 0.373339230 H4 H 1.018227360 0.678813080 0.416079760 H5 H 0.594167160 0.793731340 0.274677760 H6 H 1.274414680 1.108692900 0.384231130 H7 H 1.017175090 0.553575200 0.474215220 H8 H 0.680447570 0.950183000 0.447643500 H9 H 0.497421580 0.942217470 0.400803530 H10 H 0.820436740 1.091794020 0.452820470 H11 H 0.698323680 0.828194390 0.495560840 H12 H 0.334298290 0.915078730 0.339243040 H13 H 1.014547580 1.230040110 0.448797080 H14 H 0.757308150 0.674923670 0.538780890 O1 O 0.348953100 0.846573660 0.274667940 O2 O 1.242420040 1.260250420 0.418562500 O3 O 0.904540530 0.531136360 0.536747910 N1 N 0.557978010 0.823336000 0.296233280 N2 N 1.194263270 1.117951750 0.398703870 N3 N 0.953676850 0.598719610 0.482878050 N4 N 0.418019890 0.888690250 0.331006420 N5 N 1.054304780 1.183306350 0.433476840 N6 N 0.813718150 0.664074020 0.517651100 #END data_T2_00907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.5703 _cell_length_b 12.2507 _cell_length_c 61.9616 _cell_angle_alpha 90.0 _cell_angle_beta 166.6654 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009113250 0.573470520 0.808872590 C2 C -0.095320390 0.660933770 0.745105680 C3 C -0.108828040 0.762895090 0.726402880 C4 C -0.210672470 0.831108010 0.666177850 C5 C -0.360055800 0.971752960 0.573166910 C6 C 0.087818570 0.547623370 0.882172780 C7 C 0.228343550 0.554298920 0.978754100 C8 C 0.280562210 0.527192740 1.033835450 C9 C 0.415503080 0.491911170 1.153621130 C10 C -0.072640290 0.470750730 0.748814680 C11 C -0.067077630 0.412815600 0.733231920 C12 C -0.149861370 0.321090300 0.676116400 C13 C -0.264085700 0.166552340 0.588828210 C14 C -0.148045720 0.513377520 0.735001480 C15 C -0.180830670 0.628236890 0.704912370 C16 C -0.282767480 0.696385570 0.644644230 C17 C -0.296381650 0.798335140 0.625891030 C18 C 0.002307820 0.514926420 0.841979290 C19 C 0.054402110 0.487788900 0.896994480 C20 C 0.194853130 0.494419970 0.993548760 C21 C -0.158151270 0.438053720 0.708621020 C22 C -0.241017850 0.346305960 0.651472960 C23 C -0.235570360 0.288317440 0.635829650 H1 H 0.075531420 0.598871120 0.840091660 H2 H -0.042792060 0.788137600 0.757440340 H3 H 0.294379020 0.579549610 1.009791770 H4 H -0.001042260 0.438075760 0.764270200 H5 H -0.211206830 0.983085560 0.648385710 H6 H 0.498820150 0.543778350 1.179792880 H7 H -0.123361940 0.245936090 0.662712040 H8 H -0.214466620 0.487984080 0.703780770 H9 H -0.348812750 0.671124570 0.613598010 H10 H -0.011643600 0.462535890 0.865948500 H11 H -0.307063220 0.321062070 0.620427960 H12 H -0.459798450 0.888031130 0.531537500 H13 H 0.250229520 0.448721460 1.062945280 H14 H -0.371951510 0.150880220 0.545865420 O1 O -0.418884770 1.058470720 0.532926830 O2 O 0.513689600 0.481457050 1.230894770 O3 O -0.303516480 0.090271510 0.551735250 N1 N -0.251375410 0.935808520 0.633180920 N2 N 0.412772140 0.524901890 1.130251520 N3 N -0.169172970 0.246286620 0.646608060 N4 N -0.385260010 0.884614600 0.570249670 N5 N 0.278887530 0.473708630 1.067320320 N6 N -0.303057950 0.195093160 0.583676590 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.4545 _cell_length_b 21.1415 _cell_length_c 13.8733 _cell_angle_alpha 90.0 _cell_angle_beta 50.0528 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097837020 0.854120630 0.807424870 C2 C 0.101031390 0.787898280 0.760125130 C3 C 0.140229550 0.771627100 0.636494840 C4 C 0.136069800 0.708508310 0.612474700 C5 C 0.147308310 0.612468480 0.524651890 C6 C 0.003373310 0.869388600 0.911536820 C7 C -0.039569880 0.921651920 0.915245510 C8 C -0.125885270 0.927084790 1.018599280 C9 C -0.266258760 0.957562270 1.165850470 C10 C 0.136363690 0.848086210 0.871831580 C11 C 0.205265720 0.882418490 0.842119980 C12 C 0.230826910 0.869912210 0.912036720 C13 C 0.296934480 0.867278490 0.997572120 C14 C 0.020696990 0.770784600 0.984685370 C15 C 0.059059420 0.742555140 0.856572900 C16 C 0.054853030 0.679392990 0.832682220 C17 C 0.094000320 0.663059730 0.709146630 C18 C -0.038599030 0.824045140 1.007985170 C19 C -0.124947250 0.829416760 1.111434780 C20 C -0.167955070 0.881636130 1.115271460 C21 C 0.094391470 0.802742690 0.968279940 C22 C 0.119888640 0.790183890 1.038308250 C23 C 0.188757520 0.824463740 1.008708470 H1 H 0.130438430 0.889339240 0.732507200 H2 H 0.172650470 0.806647540 0.562010280 H3 H -0.007150810 0.956669910 0.840756380 H4 H 0.237682390 0.917433780 0.767625720 H5 H 0.200879590 0.695276710 0.415841070 H6 H -0.177739710 1.011214280 1.002866040 H7 H 0.337870070 0.928547680 0.848785650 H8 H -0.011904450 0.735563210 1.059597890 H9 H 0.022443580 0.644375300 0.907171900 H10 H -0.157358550 0.794396670 1.185920020 H11 H 0.087474580 0.755161290 1.112788940 H12 H 0.078860790 0.563457140 0.696229060 H13 H -0.299758660 0.879395630 1.283256000 H14 H 0.215850000 0.796729000 1.129175690 O1 O 0.165130800 0.571981160 0.449460570 O2 O -0.332157930 0.986948070 1.220486340 O3 O 0.345066570 0.878365050 1.018100520 N1 N 0.167525860 0.676695370 0.502503090 N2 N -0.186632320 0.972214130 1.051589290 N3 N 0.295642050 0.894903550 0.907491540 N4 N 0.101809960 0.605701050 0.653512450 N5 N -0.252348470 0.901219590 1.202598380 N6 N 0.229926080 0.823908920 1.058500730 #END data_T2_00909 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.9351 _cell_length_b 14.022 _cell_length_c 16.8604 _cell_angle_alpha 90.0 _cell_angle_beta 23.7463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.066812450 0.149770190 0.641596100 C2 C 0.118884070 0.076777990 0.511235840 C3 C 0.113353410 0.085142500 0.436536110 C4 C 0.166462180 0.010640650 0.320271720 C5 C 0.238854800 -0.090693430 0.123866790 C6 C -0.032111470 0.096353470 0.828302470 C7 C -0.164647540 0.121173740 1.020279030 C8 C -0.238563320 0.063136790 1.170744450 C9 C -0.400586690 -0.007800400 1.466586490 C10 C 0.185033250 0.175376850 0.534672330 C11 C 0.235115080 0.266637460 0.479680850 C12 C 0.343866780 0.275055830 0.383104740 C13 C 0.518977420 0.326766690 0.222999240 C14 C 0.171153900 0.002354390 0.567661350 C15 C 0.175656390 -0.003430980 0.471007980 C16 C 0.228835900 -0.078013380 0.354707030 C17 C 0.223366570 -0.069754800 0.279950180 C18 C 0.024661060 0.016143880 0.788074520 C19 C -0.049163750 -0.041983910 0.938448850 C20 C -0.181659170 -0.017258980 1.130423320 C21 C 0.241806010 0.095167260 0.494444040 C22 C 0.350597920 0.103480660 0.397851560 C23 C 0.400771080 0.194660590 0.342783270 H1 H 0.022714750 0.212070340 0.672840720 H2 H 0.069517150 0.147094800 0.467595800 H3 H -0.208487170 0.183121710 1.051338570 H4 H 0.191271030 0.328580370 0.510740970 H5 H 0.146204990 0.039988170 0.222962580 H6 H -0.439201020 0.115882760 1.452226360 H7 H 0.402669200 0.422170010 0.313691450 H8 H 0.215251210 -0.059949050 0.536412490 H9 H 0.272691480 -0.139953450 0.323629080 H10 H -0.005311540 -0.103928250 0.907370850 H11 H 0.394445320 0.041531180 0.366775070 H12 H 0.311250790 -0.193191660 0.106013700 H13 H -0.274155160 -0.117296110 1.335279130 H14 H 0.567713300 0.188990240 0.196746340 O1 O 0.263120490 -0.124454900 0.026538500 O2 O -0.505766510 -0.024765790 1.641095750 O3 O 0.599981800 0.377519330 0.145686360 N1 N 0.177202070 -0.003939270 0.224410840 N2 N -0.370383910 0.067043440 1.374245320 N3 N 0.417058680 0.353541960 0.309337100 N4 N 0.266091310 -0.129523370 0.161425350 N5 N -0.281495000 -0.058541110 1.311259950 N6 N 0.505948040 0.227957440 0.246351180 #END data_T2_00910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 7.1396 _cell_length_b 23.7784 _cell_length_c 47.8747 _cell_angle_alpha 90.0 _cell_angle_beta 76.3063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310297060 0.517216390 0.854713370 C2 C 0.342021540 0.513694820 0.885164280 C3 C 0.198256570 0.510445490 0.910453970 C4 C 0.256999260 0.507521690 0.936126470 C5 C 0.276996570 0.501995190 0.983343230 C6 C 0.414055720 0.570499780 0.841327290 C7 C 0.330869630 0.615032110 0.829750820 C8 C 0.450212330 0.659896000 0.818546450 C9 C 0.582048420 0.742556230 0.797703310 C10 C 0.421225110 0.467837790 0.838104630 C11 C 0.344051570 0.426035320 0.823828700 C12 C 0.469402500 0.384541510 0.809926610 C13 C 0.612325530 0.307819180 0.784106100 C14 C 0.670625580 0.517787820 0.855382270 C15 C 0.538076750 0.514005720 0.885528170 C16 C 0.597058840 0.511077890 0.911194240 C17 C 0.453510240 0.507833270 0.936491220 C18 C 0.610112140 0.570810770 0.841691200 C19 C 0.729676000 0.615664500 0.830491160 C20 C 0.646723700 0.660207750 0.818911220 C21 C 0.617281680 0.468148680 0.838468550 C22 C 0.742855740 0.426667830 0.824569020 C23 C 0.665913090 0.384853050 0.810291340 H1 H 0.158010920 0.516975300 0.854431680 H2 H 0.046844630 0.510200350 0.910171080 H3 H 0.179454360 0.614789180 0.829469910 H4 H 0.192632380 0.425795150 0.823550030 H5 H 0.010053390 0.502852550 0.971973230 H6 H 0.289333410 0.723083930 0.802016790 H7 H 0.317040330 0.325080200 0.789575870 H8 H 0.822908450 0.518029710 0.855665900 H9 H 0.748476800 0.511312870 0.911473630 H10 H 0.881090710 0.615901650 0.830772480 H11 H 0.894267000 0.426907940 0.824852450 H12 H 0.580015470 0.503756350 0.973031230 H13 H 0.859296900 0.723987530 0.803074100 H14 H 0.887003710 0.325984700 0.790633330 O1 O 0.233780010 0.498857100 1.009317160 O2 O 0.600601330 0.788113130 0.786087520 O3 O 0.636986170 0.265359110 0.769750730 N1 N 0.154181900 0.503973330 0.964626380 N2 N 0.415410460 0.709978410 0.805655240 N3 N 0.441339130 0.337703410 0.794010690 N4 N 0.461147860 0.504460000 0.965196120 N5 N 0.722376300 0.710465330 0.806225140 N6 N 0.748305270 0.338190150 0.794580590 #END data_T2_00911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2339 _cell_length_b 15.4876 _cell_length_c 18.848 _cell_angle_alpha 90.0 _cell_angle_beta 97.7825 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018495180 0.197267520 0.612066720 C2 C -0.016943150 0.279470290 0.634379450 C3 C -0.060941610 0.285336870 0.687039030 C4 C -0.088064070 0.366382950 0.699445700 C5 C -0.145504450 0.483139300 0.739910010 C6 C -0.004233260 0.187352320 0.531515550 C7 C -0.037552100 0.115745890 0.497659640 C8 C -0.053984130 0.119300310 0.423532180 C9 C -0.091685090 0.093039850 0.304299410 C10 C 0.097221990 0.216440370 0.621329070 C11 C 0.149207120 0.169314070 0.663015120 C12 C 0.218097820 0.197358520 0.664452870 C13 C 0.337866960 0.216300000 0.684685600 C14 C 0.048547250 0.331011460 0.540440290 C15 C -0.000591660 0.352240420 0.595407390 C16 C -0.027680640 0.433361130 0.607764780 C17 C -0.071674560 0.439322280 0.660383090 C18 C 0.012118210 0.260122910 0.492543200 C19 C -0.004290850 0.263771800 0.418384650 C20 C -0.037594780 0.192239760 0.384469340 C21 C 0.113573550 0.289211060 0.582356800 C22 C 0.182468080 0.317339070 0.583740420 C23 C 0.234487350 0.270297690 0.625390340 H1 H 0.005792460 0.140745300 0.642338750 H2 H -0.073562470 0.229134480 0.717139910 H3 H -0.050178020 0.059546050 0.527760810 H4 H 0.136575200 0.113117000 0.693116420 H5 H -0.154143760 0.358857130 0.782730740 H6 H -0.104865340 0.001716590 0.383927680 H7 H 0.288380370 0.114574310 0.732181510 H8 H 0.061246290 0.387536650 0.510169810 H9 H -0.015044940 0.489561080 0.577669080 H10 H 0.008339880 0.319974250 0.388289200 H11 H 0.195092860 0.373544130 0.553644740 H12 H -0.106607670 0.570411090 0.669433190 H13 H -0.057328020 0.213269600 0.270629470 H14 H 0.335916650 0.326127310 0.618882640 O1 O -0.181750170 0.527476350 0.773041670 O2 O -0.117018420 0.058391950 0.249239600 O3 O 0.399480730 0.206629600 0.706654410 N1 N -0.132579000 0.394709600 0.746913020 N2 N -0.086493830 0.060650420 0.373879140 N3 N 0.281342580 0.166199300 0.699611170 N4 N -0.106977240 0.508646680 0.685894090 N5 N -0.060892500 0.174587750 0.312860150 N6 N 0.306944130 0.280136760 0.638592270 #END data_T2_00912 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9724 _cell_length_b 14.9487 _cell_length_c 37.8389 _cell_angle_alpha 90.0 _cell_angle_beta 143.3145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154045420 0.230951970 0.647260030 C2 C 0.046520700 0.175538060 0.599433170 C3 C 0.029314790 0.091831780 0.607311050 C4 C -0.074908980 0.052211410 0.558039930 C5 C -0.229270360 -0.040173630 0.492051220 C6 C 0.189640280 0.249739620 0.624205390 C7 C 0.292802880 0.228429480 0.652914350 C8 C 0.308975290 0.251228990 0.624481080 C9 C 0.376811310 0.274051250 0.596954160 C10 C 0.120111700 0.321250510 0.648618120 C11 C 0.164778470 0.360051900 0.697847950 C12 C 0.122434680 0.442972390 0.689939460 C13 C 0.082268760 0.576750700 0.700291760 C14 C -0.000757240 0.309426330 0.545590640 C15 C -0.037707490 0.218236200 0.544114810 C16 C -0.142016730 0.178685260 0.494786070 C17 C -0.159333030 0.095008800 0.502592970 C18 C 0.105411580 0.292437920 0.568886650 C19 C 0.121469420 0.315283740 0.540388130 C20 C 0.224551150 0.294026330 0.569033940 C21 C 0.035882850 0.363948880 0.593299340 C22 C -0.006553890 0.446905660 0.585322380 C23 C 0.038010840 0.485769740 0.634492630 H1 H 0.219467170 0.197783850 0.690227290 H2 H 0.094365410 0.058863370 0.650036510 H3 H 0.357850640 0.195454780 0.695637680 H4 H 0.229823200 0.327069860 0.740568860 H5 H -0.080989130 -0.076012070 0.581280570 H6 H 0.473884150 0.211669930 0.677322340 H7 H 0.204211980 0.488774260 0.771922040 H8 H -0.066182870 0.342589100 0.502621570 H9 H -0.207066930 0.211668700 0.452065700 H10 H 0.056416420 0.348261000 0.497665690 H11 H -0.071609610 0.479875840 0.542597470 H12 H -0.325853480 0.048117640 0.420461610 H13 H 0.229021080 0.335801500 0.516503910 H14 H -0.040650810 0.612904960 0.611103280 O1 O -0.291203100 -0.103008610 0.470919900 O2 O 0.437590750 0.274852470 0.597067620 O3 O 0.083384470 0.638803280 0.721315780 N1 N -0.119386400 -0.029006880 0.550354100 N2 N 0.399628390 0.240075210 0.640186220 N3 N 0.147407190 0.499285880 0.728677250 N4 N -0.251263540 0.037846130 0.463741500 N5 N 0.267751010 0.306927720 0.553573390 N6 N 0.015529590 0.566138590 0.642064410 #END data_T2_00913 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.182 _cell_length_b 12.8542 _cell_length_c 35.9761 _cell_angle_alpha 90.0 _cell_angle_beta 146.4014 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440461100 0.822141670 0.150925590 C2 C 0.153235750 0.857386550 0.091782440 C3 C 0.057688640 0.954697680 0.061194280 C4 C -0.211375120 0.971605670 0.007833650 C5 C -0.632211440 1.037927210 -0.080701060 C6 C 0.513981700 0.787179620 0.205849860 C7 C 0.721824810 0.825453360 0.271198320 C8 C 0.756229450 0.783301200 0.313795440 C9 C 0.895468720 0.740617730 0.402352480 C10 C 0.443101600 0.724001550 0.127441380 C11 C 0.591261110 0.709169110 0.126834670 C12 C 0.565950540 0.613903070 0.103455510 C13 C 0.594967230 0.473195470 0.070243640 C14 C 0.131813970 0.679053480 0.110420750 C15 C -0.014699080 0.779531980 0.069743780 C16 C -0.283913730 0.796331280 0.016364580 C17 C -0.379700490 0.893570110 -0.014256300 C18 C 0.346045720 0.709324630 0.183811100 C19 C 0.380218400 0.667085430 0.226368050 C20 C 0.587903780 0.705265600 0.291705570 C21 C 0.275165340 0.646146470 0.105402510 C22 C 0.249656870 0.550802100 0.082004790 C23 C 0.397625620 0.535867620 0.081365620 H1 H 0.570896900 0.882617100 0.168042800 H2 H 0.187394630 1.014818440 0.078213710 H3 H 0.851518890 0.885579870 0.288216490 H4 H 0.720941970 0.769302360 0.143851610 H5 H -0.310505250 1.126814600 -0.030805800 H6 H 1.088105940 0.854619440 0.411432740 H7 H 0.812942960 0.609810060 0.107374080 H8 H 0.001365170 0.618582970 0.093301160 H9 H -0.413604300 0.736196940 -0.000657670 H10 H 0.250516230 0.606956720 0.209344580 H11 H 0.119942310 0.490679820 0.064980410 H12 H -0.798718060 0.900479770 -0.094875710 H13 H 0.599897480 0.628282820 0.347363680 H14 H 0.324734180 0.383474200 0.043305510 O1 O -0.818133940 1.096098890 -0.123493580 O2 O 1.018867870 0.738579520 0.457359550 O3 O 0.657432800 0.417045610 0.057991200 N1 N -0.368810850 1.057592480 -0.033085350 N2 N 0.939407250 0.802995530 0.380575590 N3 N 0.682087720 0.573993670 0.096184850 N4 N -0.631748520 0.935694630 -0.067591610 N5 N 0.676468550 0.681098090 0.346069260 N6 N 0.419148720 0.452095990 0.061678360 #END data_T2_00914 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 42.6126 _cell_length_b 42.6126 _cell_length_c 7.0687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400869220 0.560889950 0.122662190 C2 C 0.382147740 0.531289560 0.075219850 C3 C 0.371411270 0.509125760 0.204544980 C4 C 0.354714700 0.483719300 0.132817940 C5 C 0.326506150 0.438239210 0.088214970 C6 C 0.431078280 0.559032160 0.006297390 C7 C 0.461496310 0.560196960 0.077656660 C8 C 0.485962230 0.558127810 -0.052053410 C9 C 0.533718280 0.555721740 -0.203661300 C10 C 0.382128240 0.588415360 0.041839850 C11 C 0.371376050 0.614279960 0.143099370 C12 C 0.354659690 0.636914860 0.043301910 C13 C 0.326408560 0.680101260 -0.053097960 C14 C 0.390266850 0.555134280 -0.235066380 C15 C 0.376378980 0.528157950 -0.119420680 C16 C 0.359676820 0.502755590 -0.191379700 C17 C 0.348932510 0.480580410 -0.062275060 C18 C 0.425309510 0.555900490 -0.188344390 C19 C 0.449761710 0.553826650 -0.318272090 C20 C 0.480180130 0.554988860 -0.247146890 C21 C 0.376359440 0.585283700 -0.152802040 C22 C 0.359641580 0.607909690 -0.252827250 C23 C 0.348877520 0.633776000 -0.151790680 H1 H 0.405349810 0.563321370 0.273848750 H2 H 0.375864940 0.511547390 0.354867430 H3 H 0.465950120 0.562616120 0.227980420 H4 H 0.375830130 0.616696270 0.293424640 H5 H 0.340726710 0.452912420 0.358936810 H6 H 0.530429810 0.560471240 0.091721740 H7 H 0.340633280 0.674334110 0.229570730 H8 H 0.385785740 0.552700770 -0.386251130 H9 H 0.355219850 0.500339920 -0.341702070 H10 H 0.445304880 0.551408570 -0.468593230 H11 H 0.355185180 0.605488800 -0.403147340 H12 H 0.323956030 0.443808270 -0.206912630 H13 H 0.513659340 0.551367780 -0.474128640 H14 H 0.323863180 0.665230290 -0.336279960 O1 O 0.312524930 0.413990360 0.117452040 O2 O 0.561687250 0.555265590 -0.233519630 O3 O 0.312399170 0.704814150 -0.052458840 N1 N 0.340941130 0.457900010 0.219844640 N2 N 0.518386790 0.558504450 -0.030102220 N3 N 0.340863320 0.665014300 0.098827360 N4 N 0.331908890 0.452996830 -0.084906300 N5 N 0.509354580 0.553601060 -0.334853230 N6 N 0.331831030 0.660110960 -0.205923860 #END data_T2_00915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4184 _cell_length_b 18.6611 _cell_length_c 20.6734 _cell_angle_alpha 90.0 _cell_angle_beta 143.2782 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626793440 0.635937740 0.755414920 C2 C 0.700082810 0.570120720 0.755313710 C3 C 0.877334480 0.559959970 0.820784270 C4 C 0.917245530 0.496091590 0.808390640 C5 C 1.050869090 0.401667690 0.819498190 C6 C 0.471547110 0.664280850 0.639298790 C7 C 0.456596650 0.733312960 0.607189740 C8 C 0.304253820 0.748654940 0.497197610 C9 C 0.083065310 0.800416790 0.328193200 C10 C 0.541615620 0.608070390 0.776902530 C11 C 0.585633700 0.629816630 0.860521850 C12 C 0.492286520 0.597857260 0.866291630 C13 C 0.379986920 0.562316960 0.910939530 C14 C 0.382388170 0.540391730 0.616876450 C15 C 0.567101450 0.518134090 0.679934770 C16 C 0.606832990 0.454212170 0.667453550 C17 C 0.783955100 0.443984070 0.732836530 C18 C 0.338564920 0.612293920 0.563919280 C19 C 0.186092590 0.627563940 0.453857490 C20 C 0.170963010 0.696547400 0.421643110 C21 C 0.408633440 0.556083360 0.701523110 C22 C 0.315130970 0.524068310 0.707190250 C23 C 0.358996320 0.545749860 0.790737710 H1 H 0.730089460 0.676316890 0.813965280 H2 H 0.980033490 0.600109280 0.879005320 H3 H 0.559302100 0.773460840 0.665409500 H4 H 0.688346360 0.669963070 0.918739860 H5 H 1.198007570 0.492992680 0.917800260 H6 H 0.311972190 0.858050490 0.468010970 H7 H 0.583835800 0.640058690 1.001524190 H8 H 0.279099600 0.500010350 0.558326710 H9 H 0.504127660 0.414061690 0.609243320 H10 H 0.083393500 0.587412110 0.395645960 H11 H 0.212438210 0.483915250 0.648976510 H12 H 0.811410990 0.341859540 0.698662380 H13 H -0.074627210 0.706918100 0.248872650 H14 H 0.197236170 0.488926580 0.782384720 O1 O 1.161464090 0.363911330 0.846494000 O2 O -0.002295100 0.843392840 0.255727240 O3 O 0.354796790 0.557068850 0.956468180 N1 N 1.076496560 0.469155680 0.859359140 N2 N 0.247723870 0.810622590 0.438630590 N3 N 0.501980440 0.606733700 0.937648360 N4 N 0.868286140 0.387759550 0.741337570 N5 N 0.039513820 0.729226360 0.320608790 N6 N 0.293770290 0.525337300 0.819626680 #END data_T2_00916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.3617 _cell_length_b 11.3366 _cell_length_c 18.9367 _cell_angle_alpha 90.0 _cell_angle_beta 147.7932 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417649960 1.029587780 0.979112410 C2 C 0.385206070 1.077886230 0.988363250 C3 C 0.410038210 1.163029450 1.077277620 C4 C 0.372938930 1.195304060 1.069774330 C5 C 0.331512680 1.277939340 1.098044000 C6 C 0.421305010 0.895806310 0.995269310 C7 C 0.476500640 0.827808380 1.090006200 C8 C 0.469768760 0.706908810 1.088313780 C9 C 0.484384930 0.506863270 1.127295050 C10 C 0.371081120 1.050744340 0.836355160 C11 C 0.384038100 1.113065560 0.797469760 C12 C 0.335056470 1.122525410 0.662124840 C13 C 0.271695630 1.163075490 0.454438270 C14 C 0.307458000 0.935508710 0.807529780 C15 C 0.325250520 1.026697620 0.895004820 C16 C 0.288080610 1.058905180 0.887374290 C17 C 0.312843970 1.143996550 0.976198830 C18 C 0.361349090 0.844617300 0.901910440 C19 C 0.354541740 0.723683160 0.900100960 C20 C 0.409673750 0.655600930 0.994738380 C21 C 0.311125110 0.999555450 0.742996100 C22 C 0.262079940 1.008940700 0.607565740 C23 C 0.274961620 1.071218010 0.568549470 H1 H 0.464220040 1.069349580 1.051630220 H2 H 0.456340260 1.202566850 1.149368350 H3 H 0.522803410 0.867346470 1.162103730 H4 H 0.430341870 1.152604110 0.869575460 H5 H 0.421285120 1.327386790 1.216446730 H6 H 0.561239160 0.621463670 1.243217250 H7 H 0.366519670 1.222244450 0.627226780 H8 H 0.260887970 0.895749760 0.735016610 H9 H 0.241774180 1.019376390 0.815262190 H10 H 0.308236040 0.684154980 0.827995540 H11 H 0.215775270 0.969412330 0.535468400 H12 H 0.246985180 1.178573990 0.945039780 H13 H 0.386939170 0.472649680 0.971808670 H14 H 0.192220050 1.073429330 0.355819710 O1 O 0.325228830 1.337740290 1.139492870 O2 O 0.509048060 0.410555590 1.174643610 O3 O 0.253295190 1.199652830 0.365583770 N1 N 0.382905730 1.275584260 1.141708510 N2 N 0.513817900 0.615275610 1.166761410 N3 N 0.331687430 1.177202700 0.590577460 N4 N 0.289032570 1.195437800 0.995536010 N5 N 0.419944760 0.535129090 1.020589450 N6 N 0.237814140 1.097056360 0.444405080 #END data_T2_00917 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 15.5415 _cell_length_b 38.6852 _cell_length_c 10.3072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657667840 0.392795740 0.548435660 C2 C 0.570135220 0.408031730 0.584975900 C3 C 0.533537740 0.407924050 0.708212420 C4 C 0.452960530 0.423178170 0.721555830 C5 C 0.323435040 0.444618450 0.794161750 C6 C 0.640447240 0.366763960 0.439782850 C7 C 0.662975290 0.331945470 0.440909550 C8 C 0.641544760 0.312483260 0.332110060 C9 C 0.621187290 0.269856360 0.179297240 C10 C 0.708940730 0.422287280 0.486820830 C11 C 0.789043600 0.434164320 0.527531940 C12 C 0.825197740 0.461410430 0.458334770 C13 C 0.911115210 0.504989280 0.378616030 C14 C 0.579451360 0.420129350 0.352882630 C15 C 0.527577710 0.422903970 0.478575170 C16 C 0.446969880 0.438176190 0.491779360 C17 C 0.410304070 0.438085000 0.614907800 C18 C 0.597889350 0.381636260 0.333381450 C19 C 0.576406400 0.362197970 0.224474380 C20 C 0.598888060 0.327390040 0.225461730 C21 C 0.666382840 0.437159630 0.380419430 C22 C 0.702475180 0.464416550 0.311097870 C23 C 0.782541420 0.476317250 0.351686920 H1 H 0.690721590 0.381243830 0.631083990 H2 H 0.566412640 0.396440430 0.790384490 H3 H 0.695844220 0.320461100 0.523085590 H4 H 0.821905590 0.422678920 0.609712440 H5 H 0.410234490 0.419776910 0.919797660 H6 H 0.682835430 0.259782720 0.356882390 H7 H 0.948248110 0.475049710 0.539378750 H8 H 0.546392520 0.431681260 0.270238960 H9 H 0.414109310 0.449664580 0.409603630 H10 H 0.543539940 0.373685590 0.142302490 H11 H 0.669601920 0.475903080 0.228929870 H12 H 0.286513080 0.463012810 0.610474850 H13 H 0.559115690 0.303018570 0.047557750 H14 H 0.824527460 0.518285140 0.230053940 O1 O 0.263685010 0.452342560 0.863704390 O2 O 0.621737560 0.242201880 0.124345970 O3 O 0.970332710 0.524942960 0.364053700 N1 N 0.399155230 0.427497310 0.828111140 N2 N 0.654131160 0.277839820 0.301575710 N3 N 0.902405110 0.479189160 0.472254280 N4 N 0.332522450 0.450783020 0.661518290 N5 N 0.587497850 0.301125430 0.134983070 N6 N 0.835771860 0.502474880 0.305661550 #END data_T2_00918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.5007 _cell_length_b 7.2946 _cell_length_c 19.5585 _cell_angle_alpha 90.0 _cell_angle_beta 63.2985 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094066180 0.512099320 0.447064340 C2 C 0.097668390 0.622727160 0.377474610 C3 C 0.097345310 0.551731660 0.311743920 C4 C 0.100995870 0.675640360 0.254574760 C5 C 0.106006140 0.819230480 0.145312970 C6 C 0.126664700 0.556677730 0.458081590 C7 C 0.150732970 0.430131600 0.460135230 C8 C 0.178777170 0.498479850 0.470774080 C9 C 0.228801960 0.539527180 0.486663450 C10 C 0.062690980 0.594032010 0.516084020 C11 C 0.032961340 0.498911070 0.566889120 C12 C 0.007193650 0.598693560 0.626286250 C13 C -0.042097020 0.697758440 0.732160480 C14 C 0.101129670 0.858869910 0.462331320 C15 C 0.101511620 0.811405360 0.385781550 C16 C 0.105162970 0.935528300 0.328641120 C17 C 0.104848010 0.864757220 0.262900990 C18 C 0.130507990 0.745357120 0.466388490 C19 C 0.158550700 0.813932330 0.477032470 C20 C 0.182629440 0.687597050 0.479100220 C21 C 0.066534220 0.782711580 0.524390930 C22 C 0.040779100 0.882709580 0.583786270 C23 C 0.011045770 0.787810000 0.634612530 H1 H 0.091081360 0.365545630 0.440609420 H2 H 0.094373790 0.406014020 0.305335430 H3 H 0.147763090 0.284415050 0.453720770 H4 H 0.029993470 0.353195530 0.560467770 H5 H 0.099708570 0.533671210 0.159381980 H6 H 0.212126310 0.277600480 0.471897110 H7 H -0.035881910 0.422469690 0.696632490 H8 H 0.104115260 1.005425200 0.468781030 H9 H 0.108127710 1.081246450 0.335063210 H10 H 0.161517080 0.959651550 0.483448730 H11 H 0.043747600 1.028429880 0.590195850 H12 H 0.110881420 1.082187460 0.183531250 H13 H 0.223298940 0.826116410 0.496048140 H14 H -0.024708690 0.970985540 0.720782750 O1 O 0.107709270 0.846307600 0.082676100 O2 O 0.255360050 0.509974130 0.493153320 O3 O -0.070383350 0.700254230 0.788320810 N1 N 0.101785550 0.652310180 0.183261740 N2 N 0.206942370 0.412787690 0.475572930 N3 N -0.025034590 0.548283820 0.685799850 N4 N 0.107802880 0.947725890 0.196268030 N5 N 0.212959870 0.708203610 0.488578740 N6 N -0.019017200 0.843700060 0.698805790 #END data_T2_00919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6776 _cell_length_b 10.066 _cell_length_c 24.0287 _cell_angle_alpha 90.0 _cell_angle_beta 42.3823 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220562590 0.276752500 0.990958190 C2 C 0.211552110 0.428362960 0.992759940 C3 C 0.232320310 0.506917700 0.936497930 C4 C 0.219372910 0.643644510 0.948893450 C5 C 0.210225860 0.870601740 0.941783100 C6 C 0.324755930 0.244169660 0.988955600 C7 C 0.440749180 0.167821110 0.929486290 C8 C 0.523035640 0.149600410 0.938681040 C9 C 0.689629160 0.090585150 0.925669960 C10 C 0.084323260 0.228462630 1.074715540 C11 C -0.001873660 0.138950510 1.087357190 C12 C -0.121829660 0.107572610 1.168679090 C13 C -0.328496070 0.024281170 1.288785250 C14 C 0.160551310 0.380202230 1.113133790 C15 C 0.178899810 0.484649830 1.059235890 C16 C 0.165901250 0.621413010 1.071718770 C17 C 0.186644640 0.700062290 1.015523950 C18 C 0.292103640 0.300456980 1.055431890 C19 C 0.374329420 0.282317880 1.064708510 C20 C 0.490307710 0.206018350 1.005311530 C21 C 0.051670720 0.284750020 1.141191930 C22 C -0.068292770 0.253446550 1.222578570 C23 C -0.154557930 0.163990200 1.235309480 H1 H 0.245926370 0.233036140 0.939322230 H2 H 0.257525450 0.463438930 0.885163800 H3 H 0.465960310 0.124350750 0.878148500 H4 H 0.023344890 0.095489670 1.036014980 H5 H 0.256023910 0.742974600 0.854473440 H6 H 0.694911050 0.028856170 0.839726590 H7 H -0.237184050 -0.031814010 1.172153330 H8 H 0.135190240 0.423926840 1.164767250 H9 H 0.140670960 0.664876750 1.123064420 H10 H 0.349105040 0.325789830 1.116050550 H11 H -0.093509390 0.296927580 1.273916260 H12 H 0.161098770 0.906609490 1.047728990 H13 H 0.599985120 0.192488280 1.032983050 H14 H -0.332107860 0.131818760 1.365408990 O1 O 0.214210980 0.980357140 0.919458950 O2 O 0.790651130 0.042396750 0.900095660 O3 O -0.433598180 -0.037274770 1.336714600 N1 N 0.232947320 0.748651040 0.905588440 N2 N 0.643486530 0.080690660 0.891787920 N3 N -0.228357170 0.023909110 1.202732560 N4 N 0.181823070 0.836780060 1.009670670 N5 N 0.592362850 0.168820380 0.995869870 N6 N -0.279481320 0.112038860 1.306814750 #END data_T2_00920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3275 _cell_length_b 20.3598 _cell_length_c 24.4385 _cell_angle_alpha 90.0 _cell_angle_beta 60.0462 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298664260 0.707645450 0.150959380 C2 C 0.249379830 0.681777280 0.218334350 C3 C 0.152597000 0.706194520 0.271857360 C4 C 0.121531110 0.675740340 0.329115700 C5 C 0.035512990 0.643499280 0.433167950 C6 C 0.425090560 0.725363890 0.128002590 C7 C 0.476089640 0.786444040 0.105559090 C8 C 0.592839640 0.792656650 0.086828120 C9 C 0.779615860 0.828081490 0.050633560 C10 C 0.301487800 0.649022850 0.111063620 C11 C 0.248516980 0.645902480 0.074398430 C12 C 0.261263120 0.587897960 0.041447350 C13 C 0.256085390 0.504802860 -0.020988540 C14 C 0.415608700 0.610011090 0.157577920 C15 C 0.313009510 0.628654300 0.221935380 C16 C 0.282028080 0.598135300 0.279182500 C17 C 0.185308640 0.622493820 0.332725120 C18 C 0.488720720 0.672240640 0.131603690 C19 C 0.605521930 0.678383670 0.112884420 C20 C 0.656617520 0.739410160 0.090437590 C21 C 0.365117860 0.595899470 0.114664730 C22 C 0.377948740 0.537842810 0.081723690 C23 C 0.325040520 0.534651550 0.045056720 H1 H 0.249238580 0.748908630 0.148164460 H2 H 0.103453190 0.747218160 0.269071720 H3 H 0.426944000 0.827469270 0.102777990 H4 H 0.199369520 0.686929720 0.071622510 H5 H -0.029801550 0.722012060 0.404366300 H6 H 0.651429020 0.890995540 0.054149040 H7 H 0.172117230 0.595032160 -0.011405130 H8 H 0.465030800 0.568748450 0.160377180 H9 H 0.331167170 0.557104200 0.281959500 H10 H 0.654659270 0.637354140 0.115665850 H11 H 0.427084890 0.496815370 0.084510040 H12 H 0.155179360 0.567575490 0.414835240 H13 H 0.836411350 0.736558770 0.064616500 H14 H 0.357100410 0.440596010 -0.000937280 O1 O -0.029599200 0.640396780 0.489632390 O2 O 0.865155210 0.862342950 0.029638110 O3 O 0.235599290 0.473612850 -0.056455480 N1 N 0.031899140 0.687284470 0.390279260 N2 N 0.669108710 0.845351850 0.062699500 N3 N 0.220800210 0.568521160 0.001365840 N4 N 0.131524790 0.604109130 0.395917420 N5 N 0.768734340 0.762176640 0.068338040 N6 N 0.320425710 0.485345750 0.007004340 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.1459 _cell_length_b 11.0822 _cell_length_c 14.7987 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.810134730 0.986015620 0.157581070 C2 C 0.765884400 0.871770990 0.193829550 C3 C 0.786109190 0.753911890 0.168803050 C4 C 0.738103020 0.661912930 0.209751750 C5 C 0.679277840 0.480820930 0.256508850 C6 C 0.735956560 1.064298040 0.119052990 C7 C 0.731002560 1.108353020 0.031129120 C8 C 0.657817400 1.178313840 0.009172560 C9 C 0.552534100 1.296131590 -0.060157700 C10 C 0.845565320 1.053479030 0.240147450 C11 C 0.932780510 1.088392150 0.254061530 C12 C 0.951787940 1.149198410 0.333969800 C13 C 1.016654840 1.250114090 0.452642670 C14 C 0.688752440 1.032075030 0.274973340 C15 C 0.699840250 0.896832200 0.257702830 C16 C 0.651766520 0.804889380 0.298729810 C17 C 0.671905360 0.687032340 0.273773570 C18 C 0.669911880 1.089359330 0.182926580 C19 C 0.596658460 1.159330800 0.161057260 C20 C 0.591619400 1.203433280 0.073194300 C21 C 0.779520690 1.078540290 0.304021200 C22 C 0.798437040 1.139369770 0.383988800 C23 C 0.885590460 1.174317830 0.397991500 H1 H 0.861433010 0.966545670 0.107967650 H2 H 0.837122160 0.734563300 0.119478810 H3 H 0.782011900 1.088996880 -0.018197400 H4 H 0.983785490 1.069027450 0.204732100 H5 H 0.781208200 0.489027650 0.160265870 H6 H 0.665178820 1.235456730 -0.129640260 H7 H 1.090078330 1.193297300 0.339832190 H8 H 0.637452020 1.051537210 0.324586150 H9 H 0.600766540 0.824249910 0.348065480 H10 H 0.545654890 1.178683960 0.210390670 H11 H 0.747428900 1.158714950 0.433319140 H12 H 0.589207760 0.561883960 0.345955190 H13 H 0.473178940 1.308315780 0.056049270 H14 H 0.898077370 1.266155980 0.525520730 O1 O 0.665071000 0.373880100 0.264652410 O2 O 0.512679530 1.354277210 -0.116116650 O3 O 1.070757270 1.298888500 0.500507690 N1 N 0.741068090 0.537089260 0.200732800 N2 N 0.632529300 1.235274140 -0.070445060 N3 N 1.029966810 1.195872220 0.368677180 N4 N 0.637662060 0.576327850 0.300740030 N5 N 0.529122880 1.274512150 0.029561980 N6 N 0.926560470 1.235110290 0.468684510 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5594 _cell_length_b 12.355 _cell_length_c 21.7748 _cell_angle_alpha 90.0 _cell_angle_beta 106.8199 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481417020 0.616820490 0.052533870 C2 C 0.442242180 0.709103500 0.012764470 C3 C 0.409279830 0.705243740 -0.052397700 C4 C 0.376317100 0.798177910 -0.079879490 C5 C 0.315489670 0.927449280 -0.147058100 C6 C 0.549591100 0.661613820 0.082765990 C7 C 0.606916850 0.617821370 0.076471970 C8 C 0.664260720 0.670808350 0.107877560 C9 C 0.770093020 0.726345260 0.149382410 C10 C 0.452416100 0.597490170 0.107937790 C11 C 0.428008860 0.499792130 0.122792890 C12 C 0.403595190 0.498862850 0.175348330 C13 C 0.358533180 0.454894570 0.255884810 C14 C 0.481423050 0.789012610 0.119599920 C15 C 0.442245500 0.802793300 0.049255290 C16 C 0.409286510 0.895821390 0.021829340 C17 C 0.376320390 0.892085520 -0.043303850 C18 C 0.549594480 0.755304290 0.119256980 C19 C 0.606923440 0.808401120 0.150699680 C20 C 0.664264160 0.764716280 0.144453200 C21 C 0.452419370 0.691180680 0.144428820 C22 C 0.428015600 0.690370860 0.197020190 C23 C 0.403598470 0.592770200 0.211923920 H1 H 0.481413700 0.544049580 0.024188040 H2 H 0.409274500 0.632880110 -0.080575510 H3 H 0.606911370 0.545462560 0.048290110 H4 H 0.428003460 0.427438930 0.094606350 H5 H 0.329505010 0.772290290 -0.180400840 H6 H 0.745695830 0.588172540 0.090996570 H7 H 0.368902230 0.339671870 0.188486450 H8 H 0.481424880 0.861787530 0.147942010 H9 H 0.409285970 0.968172920 0.050015510 H10 H 0.606922780 0.880757380 0.178881890 H11 H 0.428015350 0.762732720 0.225197980 H12 H 0.329514540 1.044660900 -0.074316710 H13 H 0.745705960 0.860541950 0.197082050 H14 H 0.368913080 0.612042100 0.294571520 O1 O 0.281897690 0.972907740 -0.194255410 O2 O 0.828537180 0.731073890 0.162213500 O3 O 0.333637180 0.404689490 0.290253860 N1 N 0.339319760 0.821841880 -0.142131280 N2 N 0.728618100 0.649629790 0.111722520 N3 N 0.376191370 0.417178850 0.202924650 N4 N 0.339324880 0.968533060 -0.084997180 N5 N 0.728623260 0.796321440 0.168856310 N6 N 0.376196380 0.563870520 0.260058550 #END data_T2_00923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.276 _cell_length_b 15.9141 _cell_length_c 17.5627 _cell_angle_alpha 90.0 _cell_angle_beta 95.463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462791410 1.167857960 0.472815860 C2 C 0.503655460 1.231986790 0.524161050 C3 C 0.520928920 1.224396570 0.602623250 C4 C 0.558532280 1.289897100 0.639171480 C5 C 0.619046820 1.378884840 0.724932300 C6 C 0.400230250 1.215110060 0.433400800 C7 C 0.330514310 1.193332880 0.435536830 C8 C 0.281111880 1.244638490 0.395734760 C9 C 0.181059330 1.307419880 0.340582930 C10 C 0.509229120 1.145387880 0.409864140 C11 C 0.531187210 1.064990380 0.392230780 C12 C 0.573485300 1.057662460 0.332660040 C13 C 0.642677590 1.012231450 0.241026390 C14 C 0.498959910 1.297883490 0.398212150 C15 C 0.523334760 1.302733710 0.483568970 C16 C 0.560959300 1.368305350 0.520053720 C17 C 0.578257370 1.360808510 0.598485050 C18 C 0.419909600 1.285857540 0.392808510 C19 C 0.370545180 1.337243240 0.352966570 C20 C 0.300836850 1.315550170 0.355048290 C21 C 0.528908590 1.216135340 0.369271830 C22 C 0.571217710 1.208899990 0.309660950 C23 C 0.593210370 1.128573670 0.291973650 H1 H 0.447506130 1.112907190 0.504347740 H2 H 0.505734170 1.169752620 0.633967860 H3 H 0.315319030 1.138692760 0.466886290 H4 H 0.515991010 1.010354700 0.423585810 H5 H 0.578767080 1.263709820 0.759479760 H6 H 0.177789040 1.198278370 0.407600520 H7 H 0.600409670 0.928041150 0.316472810 H8 H 0.514246170 1.352837140 0.366684840 H9 H 0.576161820 1.422938520 0.488699530 H10 H 0.385747150 1.391880150 0.321617120 H11 H 0.586418470 1.263541420 0.278316760 H12 H 0.635977880 1.469382020 0.641472620 H13 H 0.234999440 1.403949730 0.289591770 H14 H 0.657619270 1.133713310 0.198464490 O1 O 0.647018710 1.408446950 0.783526360 O2 O 0.120361290 1.322501280 0.321348650 O3 O 0.675451490 0.967565130 0.201666190 N1 N 0.583796880 1.302518550 0.715128790 N2 N 0.208727120 1.241321940 0.385994960 N3 N 0.604020200 0.988544390 0.300740290 N4 N 0.614609070 1.413287810 0.651573270 N5 N 0.239539220 1.352091580 0.322439800 N6 N 0.634832520 1.099314030 0.237185020 #END data_T2_00924 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 17.9994 _cell_length_b 17.9994 _cell_length_c 17.9994 _cell_angle_alpha 114.6202 _cell_angle_beta 114.6202 _cell_angle_gamma 114.6202 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809793770 0.609980590 0.371872440 C2 C 0.694008920 0.488550170 0.296537270 C3 C 0.587682090 0.453042560 0.244498000 C4 C 0.491969770 0.338366250 0.178976430 C5 C 0.310684870 0.161284540 0.063951200 C6 C 0.896494110 0.653498640 0.488558780 C7 C 0.960459180 0.756716680 0.598023380 C8 C 1.035084060 0.780799610 0.694038510 C9 C 1.168167330 0.859806520 0.877127590 C10 C 0.851823790 0.591585860 0.314114770 C11 C 0.878181310 0.642706630 0.276856250 C12 C 0.915178980 0.614672110 0.226104290 C13 C 0.978811090 0.597485860 0.138315390 C14 C 0.828722750 0.469150810 0.347896160 C15 C 0.704308390 0.411924690 0.283491810 C16 C 0.608632310 0.297175900 0.217961650 C17 C 0.502293130 0.261562560 0.165900550 C18 C 0.906793630 0.576872660 0.475513350 C19 C 0.981409370 0.600848200 0.571486610 C20 C 1.045407490 0.703995830 0.680962900 C21 C 0.862123230 0.514959740 0.301069140 C22 C 0.899131530 0.486839160 0.250319880 C23 C 0.925502370 0.537868630 0.213028420 H1 H 0.801790190 0.669496430 0.382004090 H2 H 0.579732140 0.512222900 0.254568120 H3 H 0.952502750 0.815892900 0.608093260 H4 H 0.870217640 0.701878360 0.286926280 H5 H 0.338687990 0.304629780 0.107918400 H6 H 1.123724060 0.944134070 0.852383950 H7 H 0.950338730 0.703956960 0.175982520 H8 H 0.836719180 0.409629960 0.337761840 H9 H 0.616590260 0.237998550 0.207880950 H10 H 0.989361020 0.541666860 0.561405720 H11 H 0.907076560 0.427653710 0.240239740 H12 H 0.368629740 0.081867570 0.069993070 H13 H 1.153668350 0.721373540 0.814459650 H14 H 0.980282970 0.481196590 0.138059490 O1 O 0.207722860 0.084700800 0.004040680 O2 O 1.238826010 0.924653840 0.981847520 O3 O 1.011080720 0.609185470 0.093427320 N1 N 0.375684210 0.275613850 0.116668930 N2 N 1.109983430 0.873788960 0.813030300 N3 N 0.947837160 0.649160610 0.180370960 N4 N 0.391810180 0.155640350 0.096243360 N5 N 1.126108920 0.753815120 0.792604790 N6 N 0.963962620 0.529186580 0.159945160 #END data_T2_00925 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 23.3638 _cell_length_b 23.3638 _cell_length_c 23.3638 _cell_angle_alpha 118.6577 _cell_angle_beta 118.6577 _cell_angle_gamma 118.6577 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832168220 0.159962300 0.850912710 C2 C 0.762927780 0.066372520 0.717624630 C3 C 0.856771730 0.121895040 0.746973090 C4 C 0.769923840 0.017906780 0.608253240 C5 C 0.688531000 -0.104358430 0.425608590 C6 C 0.775987390 0.179542650 0.833513030 C7 C 0.880818170 0.330253010 0.960326020 C8 C 0.804954430 0.321466730 0.919092950 C9 C 0.743834350 0.374895770 0.916369390 C10 C 0.737731950 0.039881880 0.797123640 C11 C 0.810392280 0.073133610 0.893311210 C12 C 0.702351580 -0.053142950 0.821440950 C13 C 0.581845110 -0.216556860 0.762169220 C14 C 0.510670590 -0.123845440 0.551902710 C15 C 0.588000560 -0.088047550 0.554933090 C16 C 0.500946510 -0.192216010 0.416036650 C17 C 0.594589940 -0.136872340 0.445183420 C18 C 0.601059090 0.025121680 0.670820430 C19 C 0.524989200 0.016138600 0.629385980 C20 C 0.629620210 0.166687510 0.756022830 C21 C 0.562803490 -0.114539330 0.634430860 C22 C 0.454565350 -0.240978850 0.562373120 C23 C 0.527018060 -0.207921770 0.658371500 H1 H 0.968042040 0.279906790 0.977280400 H2 H 0.991867340 0.241149480 0.872622930 H3 H 1.015914950 0.449508940 1.085972640 H4 H 0.945490590 0.192391720 1.018954400 H5 H 0.941354630 0.130445680 0.685397860 H6 H 0.991983610 0.569202350 1.134695090 H7 H 0.843682690 0.027718650 0.993508260 H8 H 0.374797410 -0.243790360 0.425531270 H9 H 0.365846550 -0.311481750 0.290389890 H10 H 0.389890390 -0.103125630 0.503736090 H11 H 0.319467860 -0.360240780 0.436719890 H12 H 0.432814700 -0.318476990 0.212428620 H13 H 0.483443240 0.120279700 0.661726960 H14 H 0.335142530 -0.421202960 0.520540090 O1 O 0.691995570 -0.129140570 0.369772280 O2 O 0.758491390 0.447134930 0.959899330 O3 O 0.563708110 -0.264073850 0.774451760 N1 N 0.823013000 0.034108810 0.592593490 N2 N 0.870372470 0.444517690 1.012853320 N3 N 0.731657200 -0.061955690 0.880810190 N4 N 0.549127380 -0.207668620 0.337865370 N5 N 0.596486820 0.202740340 0.758124850 N6 N 0.457771230 -0.303733500 0.626081430 #END data_T2_00926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5016 _cell_length_b 14.0995 _cell_length_c 13.4652 _cell_angle_alpha 90.0 _cell_angle_beta 97.6661 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753302090 0.738361430 0.413281480 C2 C 0.748658790 0.846385820 0.422332740 C3 C 0.759361670 0.911219240 0.346343560 C4 C 0.752678490 1.006973110 0.369672670 C5 C 0.747957790 1.170204660 0.369370780 C6 C 0.842615530 0.705279590 0.494714690 C7 C 0.932352720 0.651444530 0.479602370 C8 C 1.004711680 0.628496360 0.563823510 C9 C 1.145852190 0.572651480 0.675896240 C10 C 0.647450750 0.701010550 0.443642010 C11 C 0.573065050 0.643619110 0.385569760 C12 C 0.481258460 0.617121070 0.426816310 C13 C 0.319414030 0.554729560 0.459573570 C14 C 0.722349800 0.793338010 0.589999420 C15 C 0.731817550 0.876298450 0.518485200 C16 C 0.725104380 0.972065780 0.541930380 C17 C 0.735798030 1.036955330 0.466048630 C18 C 0.825774340 0.735192480 0.590867780 C19 C 0.898095070 0.712291900 0.675191170 C20 C 0.987831530 0.658478680 0.660199760 C21 C 0.630609380 0.730923500 0.539795120 C22 C 0.538807810 0.704466070 0.581157540 C23 C 0.464377990 0.647103180 0.523192070 H1 H 0.766384440 0.715129980 0.338595020 H2 H 0.772358230 0.888111910 0.272083360 H3 H 0.945354060 0.628343300 0.405341400 H4 H 0.586072300 0.620524770 0.311307990 H5 H 0.771579630 1.092556160 0.240782210 H6 H 1.135846750 0.545486540 0.521408010 H7 H 0.379241110 0.529102290 0.323356670 H8 H 0.709269560 0.816575520 0.664684420 H9 H 0.712087550 0.995162660 0.616188640 H10 H 0.885082960 0.735394730 0.749448710 H11 H 0.525801910 0.727575420 0.655414660 H12 H 0.722619610 1.179517060 0.520311870 H13 H 1.086886130 0.632445380 0.800938350 H14 H 0.330282210 0.616061540 0.602887430 O1 O 0.750011540 1.252067940 0.342593090 O2 O 1.228445080 0.533518690 0.711177880 O3 O 0.234690130 0.512010230 0.451045600 N1 N 0.759674430 1.088694750 0.313096920 N2 N 1.100413030 0.576985110 0.575588830 N3 N 0.392715330 0.561635230 0.390347900 N4 N 0.733305760 1.135529350 0.463643910 N5 N 1.074044810 0.623820220 0.726135860 N6 N 0.366346760 0.608470320 0.540894970 #END data_T2_00927 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 32.0325 _cell_length_b 32.0325 _cell_length_c 8.8147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120662360 0.646982560 0.118453190 C2 C 0.165631030 0.631497100 0.102840400 C3 C 0.198932390 0.642426560 0.196151610 C4 C 0.237603640 0.624887270 0.163025470 C5 C 0.306636010 0.604952630 0.157072730 C6 C 0.109398230 0.666890240 -0.033882250 C7 C 0.095409810 0.707590330 -0.055568130 C8 C 0.086776790 0.719825330 -0.203713890 C9 C 0.068503200 0.754836890 -0.421926970 C10 C 0.093476230 0.607915070 0.132574480 C11 C 0.066113300 0.599018530 0.250882060 C12 C 0.044105630 0.561643840 0.242770430 C13 C 0.001149970 0.505095090 0.283006690 C14 C 0.130198340 0.596326320 -0.106507230 C15 C 0.170819490 0.603934990 -0.019560810 C16 C 0.209486510 0.586361530 -0.052828660 C17 C 0.242804170 0.597261050 0.040339790 C18 C 0.114586750 0.639327990 -0.156284360 C19 C 0.105964130 0.651524700 -0.304550940 C20 C 0.091977370 0.692199150 -0.326400120 C21 C 0.098664760 0.580352760 0.010172450 C22 C 0.076667540 0.542953290 0.001900410 C23 C 0.049306130 0.534017660 0.120085030 H1 H 0.116633680 0.668391410 0.213527760 H2 H 0.194922100 0.663710230 0.290689590 H3 H 0.091402600 0.728875160 0.038968150 H4 H 0.062109580 0.620304830 0.345416070 H5 H 0.283782070 0.646426970 0.322225900 H6 H 0.065766790 0.783644910 -0.207847540 H7 H 0.004115160 0.555004670 0.437529390 H8 H 0.134229900 0.574917810 -0.201581210 H9 H 0.213490670 0.565072220 -0.147353300 H10 H 0.109971300 0.630236530 -0.399077310 H11 H 0.080678070 0.521666660 -0.092628820 H12 H 0.298865850 0.566299690 -0.033612850 H13 H 0.080849590 0.703517520 -0.563686820 H14 H 0.019198280 0.474877750 0.081688700 O1 O 0.343321980 0.601572010 0.187661110 O2 O 0.056968580 0.781796960 -0.508553010 O3 O -0.024001990 0.481491570 0.339114690 N1 N 0.276539980 0.628925660 0.231197420 N2 N 0.072617310 0.757279300 -0.264628540 N3 N 0.014939900 0.543419890 0.339020830 N4 N 0.284663610 0.585771270 0.039552530 N5 N 0.080741190 0.714125020 -0.456273730 N6 N 0.023063740 0.500265470 0.147375730 #END data_T2_00928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.4401 _cell_length_b 12.3915 _cell_length_c 39.4469 _cell_angle_alpha 90.0 _cell_angle_beta 161.7617 _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 0.324612460 1.094554490 0.418166930 C2 C 0.302377890 1.098319200 0.435183510 C3 C 0.204396350 1.074044900 0.357844810 C4 C 0.200614370 1.082343310 0.389404220 C5 C 0.152496310 1.083459320 0.400097230 C6 C 0.365424880 1.206914980 0.447181640 C7 C 0.320459940 1.273985610 0.379927810 C8 C 0.369715310 1.373641530 0.421580990 C9 C 0.419485530 1.543347370 0.450905930 C10 C 0.420674980 1.018038340 0.504650090 C11 C 0.422151880 0.926270210 0.485715350 C12 C 0.517855530 0.867044710 0.575697120 C13 C 0.653348200 0.743517550 0.694216620 C14 C 0.492244100 1.152495640 0.611937740 C15 C 0.393586570 1.129844980 0.540614470 C16 C 0.389926780 1.138172560 0.572305350 C17 C 0.292035100 1.113942310 0.495080290 C18 C 0.456634060 1.238441110 0.552613220 C19 C 0.505992230 1.338113900 0.594390560 C20 C 0.461136130 1.405240930 0.527257200 C21 C 0.511884260 1.049564330 0.610081770 C22 C 0.607683100 0.990398370 0.700176850 C23 C 0.609276100 0.898643600 0.681373000 H1 H 0.253764580 1.070067700 0.336273030 H2 H 0.133961270 1.049688170 0.276424010 H3 H 0.250019780 1.249632760 0.298503950 H4 H 0.351705730 0.901922220 0.404287790 H5 H 0.041544520 1.041017790 0.256559670 H6 H 0.285980520 1.462041410 0.303079150 H7 H 0.500067860 0.729792990 0.525824290 H8 H 0.563087610 1.176983720 0.693829340 H9 H 0.460373850 1.162510890 0.653734890 H10 H 0.576434300 1.362456080 0.675817090 H11 H 0.678119490 1.014745820 0.781599860 H12 H 0.306701800 1.132668020 0.563063400 H13 H 0.551139420 1.553691370 0.609583770 H14 H 0.765226090 0.821444620 0.832328380 O1 O 0.100681330 1.075350350 0.376823540 O2 O 0.421739890 1.628331240 0.437928640 O3 O 0.702923110 0.666566500 0.730487280 N1 N 0.117865410 1.064523680 0.334078790 N2 N 0.346498070 1.458349870 0.377586990 N3 N 0.546761890 0.773437910 0.585940300 N4 N 0.260671970 1.113883830 0.499153330 N5 N 0.489304260 1.507710450 0.542661340 N6 N 0.689568310 0.822798220 0.751014920 #END data_T2_00929 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 30.159 _cell_length_b 30.159 _cell_length_c 13.3322 _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 -0.212109760 0.402198870 0.328710050 C2 C -0.230980150 0.376694750 0.418228470 C3 C -0.211077640 0.372345090 0.511896800 C4 C -0.233683900 0.347687370 0.583743920 C5 C -0.256842620 0.311036210 0.725872830 C6 C -0.209634970 0.369028650 0.242090470 C7 C -0.171777870 0.358225830 0.187623480 C8 C -0.176427920 0.327117730 0.111297020 C9 C -0.166449460 0.278568660 -0.020035840 C10 C -0.247439990 0.436178410 0.299238620 C11 C -0.241375780 0.481838970 0.292864720 C12 C -0.277826800 0.507207810 0.264652080 C13 C -0.326540700 0.562892000 0.222123420 C14 C -0.287745430 0.366078960 0.289851420 C15 C -0.272133610 0.357041930 0.397085290 C16 C -0.294789250 0.332368580 0.468889000 C17 C -0.274933030 0.327988880 0.562551650 C18 C -0.250788650 0.349375630 0.220947160 C19 C -0.255490360 0.318248880 0.144615430 C20 C -0.217677060 0.307419060 0.090104640 C21 C -0.288593730 0.416525440 0.278095390 C22 C -0.325087750 0.441862170 0.249856760 C23 C -0.319075860 0.487509370 0.243459820 H1 H -0.180143970 0.417463180 0.345135650 H2 H -0.179296320 0.387527520 0.528223290 H3 H -0.139995760 0.373405570 0.203954780 H4 H -0.209592640 0.497015520 0.309201340 H5 H -0.196439040 0.345780980 0.721404430 H6 H -0.113684860 0.316060400 0.038516680 H7 H -0.260249270 0.576354880 0.260237960 H8 H -0.319710940 0.350812880 0.273431460 H9 H -0.326574290 0.317194860 0.452558080 H10 H -0.287274610 0.303072510 0.128289190 H11 H -0.356870970 0.426682550 0.233535300 H12 H -0.316078370 0.288647180 0.659938330 H13 H -0.233324320 0.258927140 -0.022951470 H14 H -0.379888420 0.519220950 0.198769680 O1 O -0.258242170 0.296235380 0.810212690 O2 O -0.149551280 0.257203440 -0.086722840 O3 O -0.342054740 0.599082330 0.204506250 N1 N -0.223634280 0.336928090 0.682577960 N2 N -0.146225900 0.309123050 0.043823710 N3 N -0.283315600 0.552596040 0.251187060 N4 N -0.288068760 0.306157470 0.649473900 N5 N -0.210660320 0.278352180 0.010719990 N6 N -0.347750140 0.521825270 0.218083370 #END data_T2_00930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0429 _cell_length_b 13.9289 _cell_length_c 23.7955 _cell_angle_alpha 90.0 _cell_angle_beta 73.9945 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088672570 0.313716780 0.065716170 C2 C 0.027237680 0.370381440 0.098163780 C3 C 0.022852810 0.469769020 0.103971790 C4 C -0.037719440 0.507702600 0.135290290 C5 C -0.124979540 0.604548280 0.181966330 C6 C 0.102266480 0.242688760 0.110050400 C7 C 0.160983210 0.234687350 0.125863030 C8 C 0.163527080 0.165201150 0.167182780 C9 C 0.192751530 0.063796370 0.232307870 C10 C 0.068156510 0.253284410 0.019954420 C11 C 0.098174650 0.254221670 -0.039991170 C12 C 0.072009770 0.193683640 -0.074447930 C13 C 0.048246960 0.108797640 -0.149175260 C14 C -0.011285580 0.204344690 0.111088440 C15 C -0.027149590 0.310871830 0.122850810 C16 C -0.087778250 0.348718750 0.154188560 C17 C -0.092233190 0.448054670 0.160034690 C18 C 0.047878870 0.183178810 0.134737670 C19 C 0.050350920 0.113635970 0.176080370 C20 C 0.109013270 0.105553100 0.191927390 C21 C 0.013768820 0.193774440 0.044641640 C22 C -0.012456950 0.133170880 0.010225970 C23 C 0.017496150 0.134035810 -0.049703630 H1 H 0.130916470 0.359942950 0.046541830 H2 H 0.064856980 0.515724800 0.084899970 H3 H 0.202985770 0.280647980 0.106794720 H4 H 0.140175500 0.300187830 -0.059055270 H5 H -0.032093420 0.661853740 0.138174720 H6 H 0.258792410 0.166787510 0.184257880 H7 H 0.126488610 0.208006040 -0.164985440 H8 H -0.053531580 0.158123570 0.130265080 H9 H -0.129781880 0.302755530 0.173248820 H10 H 0.008345730 0.067677480 0.195144090 H11 H -0.054463710 0.087217480 0.029293990 H12 H -0.190205610 0.488850540 0.209943730 H13 H 0.100680900 -0.006217520 0.256026190 H14 H -0.031622790 0.035001160 -0.093216230 O1 O -0.158115390 0.674499380 0.200909920 O2 O 0.223946420 0.024254940 0.261431740 O3 O 0.050169000 0.078402780 -0.197275460 N1 N -0.058889880 0.601496960 0.149192370 N2 N 0.213197360 0.138428200 0.192304250 N3 N 0.089456020 0.176961230 -0.134369010 N4 N -0.144044710 0.508322080 0.187845080 N5 N 0.128042380 0.045253650 0.230957300 N6 N 0.004300910 0.083786590 -0.095716090 #END data_T2_00931 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 12.4064 _cell_length_b 15.6571 _cell_length_c 15.3626 _cell_angle_alpha 90.0 _cell_angle_beta 61.8135 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773136410 0.214581030 0.001365460 C2 C 0.872933270 0.281330440 -0.021191000 C3 C 0.946793780 0.287391970 0.024154730 C4 C 1.032651950 0.352939810 -0.006933940 C5 C 1.185863340 0.447957990 -0.030925010 C6 C 0.655391350 0.264522740 0.028965100 C7 C 0.546287830 0.256457630 0.116503120 C8 C 0.449141220 0.307868840 0.127608200 C9 C 0.264614760 0.376786230 0.181479340 C10 C 0.805673780 0.170242140 -0.096696510 C11 C 0.822983480 0.082907140 -0.114830990 C12 C 0.852290750 0.055030600 -0.209424690 C13 C 0.901153410 -0.022383610 -0.350631800 C14 C 0.794459080 0.320395670 -0.134643620 C15 C 0.884534830 0.338904180 -0.095193730 C16 C 0.970393120 0.404504760 -0.126376650 C17 C 1.044280570 0.410647390 -0.081108750 C18 C 0.666992930 0.322096960 -0.045037990 C19 C 0.569887630 0.373571720 -0.034029840 C20 C 0.460769620 0.365576720 0.053433450 C21 C 0.817275520 0.227816340 -0.170699780 C22 C 0.846582880 0.200020650 -0.265362960 C23 C 0.863919340 0.112738000 -0.283599380 H1 H 0.764127190 0.169862820 0.058847450 H2 H 0.937836160 0.242920090 0.081300800 H3 H 0.537332610 0.211990660 0.173652700 H4 H 0.814030560 0.038445940 -0.057677060 H5 H 1.135026430 0.349019430 0.073624420 H6 H 0.291617690 0.283854980 0.268076610 H7 H 0.874393540 -0.081575500 -0.219070550 H8 H 0.803472800 0.365117510 -0.192123810 H9 H 0.979356230 0.448962480 -0.183536500 H10 H 0.578853020 0.418034270 -0.091186230 H11 H 0.855549940 0.244489020 -0.322514930 H12 H 1.168754250 0.516395190 -0.141512720 H13 H 0.325343840 0.451229620 0.052938830 H14 H 0.908118730 0.085800190 -0.434207250 O1 O 1.267261080 0.484496050 -0.023693010 O2 O 0.159495550 0.398899350 0.231701640 O3 O 0.924947260 -0.081066310 -0.408135190 N1 N 1.119026760 0.376952770 0.021869790 N2 N 0.330119280 0.316007850 0.203763670 N3 N 0.875198690 -0.025811550 -0.251895380 N4 N 1.137191600 0.467096600 -0.093997260 N5 N 0.348284220 0.406152160 0.087896920 N6 N 0.893363900 0.064332660 -0.367762460 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7853 _cell_length_b 15.9383 _cell_length_c 34.649 _cell_angle_alpha 90.0 _cell_angle_beta 140.5713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319925570 0.356564320 0.570495090 C2 C 0.212949000 0.407371300 0.518915900 C3 C 0.122602640 0.383196180 0.458234500 C4 C 0.032680250 0.438503900 0.418107580 C5 C -0.133463660 0.505887520 0.335068480 C6 C 0.417213770 0.413230470 0.599095060 C7 C 0.498659760 0.393988780 0.605841670 C8 C 0.580572160 0.454227690 0.633163700 C9 C 0.731556590 0.530704000 0.674609090 C10 C 0.330150710 0.345784570 0.618504280 C11 C 0.338343500 0.269831300 0.641552110 C12 C 0.346974880 0.273344530 0.685174640 C13 C 0.362705790 0.245128810 0.756701300 C14 C 0.320714340 0.497969290 0.607091620 C15 C 0.213378340 0.484309840 0.538828240 C16 C 0.123475700 0.539699480 0.498738680 C17 C 0.033110500 0.515621290 0.438066180 C18 C 0.417643120 0.490169560 0.619007480 C19 C 0.499532600 0.550493740 0.646346150 C20 C 0.581002540 0.531345360 0.653122300 C21 C 0.330579940 0.422723670 0.638416690 C22 C 0.339216550 0.426335440 0.682056410 C23 C 0.347405170 0.350461720 0.705133230 H1 H 0.319589180 0.296803770 0.555026340 H2 H 0.122272610 0.323771430 0.442860360 H3 H 0.498325060 0.334566790 0.590463310 H4 H 0.338003750 0.210412540 0.626168920 H5 H -0.095743720 0.387407340 0.327564440 H6 H 0.696190810 0.410123200 0.638420360 H7 H 0.358480920 0.148683070 0.713561440 H8 H 0.321044820 0.557731700 0.622556380 H9 H 0.123808030 0.599115360 0.514121080 H10 H 0.499860420 0.609912360 0.661724450 H11 H 0.339539910 0.485757440 0.697430100 H12 H -0.094495940 0.611079400 0.385452430 H13 H 0.697440710 0.633794770 0.696309730 H14 H 0.359731170 0.372355380 0.771450430 O1 O -0.225332710 0.521805580 0.283700690 O2 O 0.814828300 0.551637210 0.691995980 O3 O 0.371254280 0.208253600 0.790682020 N1 N -0.068611490 0.434356440 0.355933030 N2 N 0.672143720 0.455609590 0.646695360 N3 N 0.356291820 0.211064590 0.716994640 N4 N -0.067939370 0.554819970 0.387110010 N5 N 0.672815540 0.576073430 0.677872010 N6 N 0.356963500 0.331528410 0.748171380 #END data_T2_00933 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 14.2528 _cell_length_b 8.5359 _cell_length_c 25.0305 _cell_angle_alpha 90.0 _cell_angle_beta 57.8629 _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 0.771660670 0.422869860 0.974378470 C2 C 0.707949480 0.369095650 0.944130990 C3 C 0.629125330 0.456132520 0.940326750 C4 C 0.580306730 0.386042800 0.910800380 C5 C 0.477083890 0.325273720 0.867547010 C6 C 0.748958250 0.300342380 1.024487700 C7 C 0.704608770 0.329549070 1.088271820 C8 C 0.690285870 0.201618050 1.126345160 C9 C 0.650741140 0.034111520 1.207844080 C10 C 0.894625610 0.408004290 0.923212460 C11 C 0.972748490 0.527751800 0.901822170 C12 C 1.080923650 0.490387510 0.854697400 C13 C 1.267458330 0.490031500 0.778953030 C14 C 0.825090480 0.143311030 0.928611600 C15 C 0.737020880 0.216987420 0.919229190 C16 C 0.688260210 0.146724140 0.889673120 C17 C 0.609445730 0.233580990 0.885840650 C18 C 0.778029660 0.148233100 0.999585810 C19 C 0.763744140 0.020137490 1.037617620 C20 C 0.719424660 0.049155750 1.101385530 C21 C 0.923697140 0.255895000 0.898310460 C22 C 1.031883410 0.218341800 0.851168390 C23 C 1.110062660 0.337926060 0.829737700 H1 H 0.749076580 0.541018630 0.993720670 H2 H 0.606684880 0.573611920 0.959554580 H3 H 0.682160120 0.447026570 1.107500810 H4 H 0.950290150 0.645226940 0.921052730 H5 H 0.461977220 0.542811180 0.910836270 H6 H 0.620971710 0.276254060 1.222377650 H7 H 1.185559420 0.693652040 0.829721960 H8 H 0.847668320 0.025161790 0.909269180 H9 H 0.710723550 0.029254740 0.870436980 H10 H 0.786199410 -0.097333850 1.018382640 H11 H 1.054329120 0.100867680 0.831935210 H12 H 0.546491920 0.100609500 0.838442880 H13 H 0.705488510 -0.165947740 1.149984390 H14 H 1.270074670 0.251449210 0.757329500 O1 O 0.412035330 0.333812260 0.850552710 O2 O 0.620876770 -0.016290200 1.259739990 O3 O 1.362419140 0.531938110 0.744008460 N1 N 0.500493100 0.438298760 0.899095850 N2 N 0.649199350 0.188961580 1.190509010 N3 N 1.177310530 0.579375720 0.823240560 N4 N 0.546010620 0.200141200 0.860106710 N5 N 0.694716170 -0.049196300 1.151520000 N6 N 1.222827670 0.341217810 0.784251340 #END data_T2_00934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1922 _cell_length_b 8.6967 _cell_length_c 41.025 _cell_angle_alpha 90.0 _cell_angle_beta 27.6884 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.634570050 0.345194590 0.034881690 C2 C 0.470924030 0.443298660 0.084523450 C3 C 0.334244410 0.404536660 0.110961170 C4 C 0.196395420 0.509842990 0.155611180 C5 C -0.057501840 0.641314750 0.230057280 C6 C 0.795991220 0.445719750 -0.029265700 C7 C 0.932704160 0.409004790 -0.098532600 C8 C 1.068313610 0.516351990 -0.149606690 C9 C 1.319093340 0.651575260 -0.251818900 C10 C 0.635400220 0.321826990 0.071547330 C11 C 0.637007030 0.180939260 0.087073960 C12 C 0.637461820 0.184088310 0.120818870 C13 C 0.638790730 0.127005310 0.175151440 C14 C 0.632539390 0.601498700 0.067277960 C15 C 0.469819380 0.582753880 0.102150260 C16 C 0.331997030 0.688207270 0.146816540 C17 C 0.195288090 0.649622400 0.173279010 C18 C 0.794886600 0.585175970 -0.011638830 C19 C 0.930456400 0.692678440 -0.062676770 C20 C 1.067206510 0.656131910 -0.131938980 C21 C 0.634295390 0.461283230 0.089174300 C22 C 0.634759620 0.464611430 0.122929440 C23 C 0.636354520 0.323867350 0.138486680 H1 H 0.635423790 0.236875580 0.021191010 H2 H 0.335098440 0.296825680 0.097350610 H3 H 0.933551770 0.301299230 -0.112142890 H4 H 0.637847770 0.073240060 0.073463700 H5 H 0.002496740 0.424411350 0.189312760 H6 H 1.262781860 0.433797600 -0.251846540 H7 H 0.639923420 -0.046437540 0.139056180 H8 H 0.631676950 0.709821470 0.080970310 H9 H 0.331143580 0.795901380 0.160433000 H10 H 0.929596770 0.800377890 -0.049060070 H11 H 0.633894060 0.572317470 0.136545840 H12 H -0.000715160 0.829828970 0.240556690 H13 H 1.259573110 0.839214210 -0.200603250 H14 H 0.636715470 0.358980410 0.190298760 O1 O -0.197406760 0.675322330 0.266290640 O2 O 1.457904660 0.687642410 -0.313143440 O3 O 0.639798800 0.056887260 0.200288360 N1 N 0.042634920 0.508002410 0.190551120 N2 N 1.221475010 0.516792140 -0.222102150 N3 N 0.638921670 0.067589940 0.143520850 N4 N 0.040905210 0.726349010 0.218149710 N5 N 1.219744890 0.735139330 -0.194503580 N6 N 0.637191310 0.285937110 0.171119600 #END data_T2_00935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.0609 _cell_length_b 7.7861 _cell_length_c 30.1493 _cell_angle_alpha 90.0 _cell_angle_beta 79.4975 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121871380 0.632102030 0.881873030 C2 C 0.158540530 0.467319070 0.904512530 C3 C 0.219091660 0.458109510 0.942429670 C4 C 0.244312070 0.295174390 0.957929260 C5 C 0.306314230 0.061569070 0.996319410 C6 C 0.193555460 0.621500130 0.832640040 C7 C 0.283574050 0.741955590 0.810108800 C8 C 0.338253300 0.708719740 0.765146090 C9 C 0.454603950 0.714489580 0.691952680 C10 C -0.029515310 0.620477330 0.881187600 C11 C -0.127070160 0.740035910 0.899493420 C12 C -0.260009070 0.705896030 0.895381190 C13 C -0.489925230 0.709991540 0.897583310 C14 C 0.058969750 0.358628950 0.841978920 C15 C 0.124315520 0.318522260 0.882806060 C16 C 0.149473600 0.155436760 0.898275880 C17 C 0.210007460 0.146031630 0.936172360 C18 C 0.159330450 0.472702320 0.810933400 C19 C 0.213955330 0.439279450 0.765954630 C20 C 0.303949000 0.559576630 0.743389050 C21 C -0.063740520 0.471679380 0.859481010 C22 C -0.196688250 0.437361550 0.855339400 C23 C -0.294313700 0.556753630 0.873624340 H1 H 0.148458110 0.747675710 0.898734130 H2 H 0.245509730 0.573032210 0.959194460 H3 H 0.310000590 0.856871900 0.826874440 H4 H -0.100633410 0.854945060 0.916259900 H5 H 0.337817440 0.314512470 1.016515620 H6 H 0.473565910 0.912271540 0.737865950 H7 H -0.391140540 0.908128340 0.926129000 H8 H 0.032388480 0.243048790 0.825119330 H9 H 0.123027300 0.040524670 0.881512740 H10 H 0.187517400 0.324361130 0.749192310 H11 H -0.223115880 0.322436310 0.838577680 H12 H 0.238320330 -0.118062740 0.953411720 H13 H 0.374067030 0.479698360 0.674761460 H14 H -0.490637280 0.475554670 0.863024170 O1 O 0.350025560 -0.026254830 1.023527220 O2 O 0.528309190 0.758871970 0.657537910 O3 O -0.607423760 0.753418350 0.904813720 N1 N 0.302076990 0.240377530 0.994007550 N2 N 0.429069360 0.799500600 0.733364360 N3 N -0.379753840 0.795651940 0.909449490 N4 N 0.248490330 0.007404600 0.960021530 N5 N 0.375483470 0.566527070 0.699378340 N6 N -0.433340190 0.562678210 0.875463520 #END data_T2_00936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.5001 _cell_length_b 12.3934 _cell_length_c 12.414 _cell_angle_alpha 90.0 _cell_angle_beta 92.2134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807672440 0.748217200 0.356338250 C2 C 0.875710070 0.738072730 0.429649120 C3 C 0.932840000 0.667114070 0.415245120 C4 C 0.990094080 0.670343650 0.491196890 C5 C 1.095706150 0.643895010 0.591940310 C6 C 0.743569580 0.730568170 0.428551060 C7 C 0.689565330 0.653285800 0.413233180 C8 C 0.635658060 0.650201100 0.488264380 C9 C 0.536117550 0.612110100 0.587296420 C10 C 0.803876120 0.866307650 0.320726250 C11 C 0.800610440 0.903161560 0.214746580 C12 C 0.797460520 1.014239140 0.199094370 C13 C 0.791601670 1.186844980 0.130762740 C14 C 0.807871910 0.880243310 0.517077960 C15 C 0.875818500 0.809908380 0.517107660 C16 C 0.933060730 0.813237240 0.593147540 C17 C 0.990202800 0.742346340 0.578858740 C18 C 0.743678000 0.802404160 0.516010270 C19 C 0.689786200 0.799410440 0.591137540 C20 C 0.635766700 0.722203710 0.575926590 C21 C 0.803984610 0.938143790 0.408185440 C22 C 0.800831180 1.049285270 0.392650020 C23 C 0.797569230 1.086241740 0.286755980 H1 H 0.807590050 0.692417410 0.288407120 H2 H 0.932755550 0.611643910 0.347692610 H3 H 0.689483710 0.597809910 0.345685520 H4 H 0.800531880 0.847678780 0.147204620 H5 H 1.071218610 0.553871240 0.451694390 H6 H 0.558910010 0.524779590 0.447436410 H7 H 0.792822890 1.050941140 0.029487800 H8 H 0.807958010 0.936039180 0.585012490 H9 H 0.933144250 0.868725520 0.660685150 H10 H 0.689872460 0.854893080 0.658679910 H11 H 0.800920110 1.104761050 0.460198260 H12 H 1.071534060 0.762708270 0.705949750 H13 H 0.559224120 0.733617970 0.701690810 H14 H 0.793136730 1.259778220 0.283743350 O1 O 1.153998680 0.609408330 0.623369180 O2 O 0.481110680 0.571207270 0.617769280 O3 O 0.788349030 1.262283350 0.068823450 N1 N 1.054258430 0.612137920 0.501164560 N2 N 0.575057800 0.584915750 0.497190610 N3 N 0.793832470 1.077075450 0.106249450 N4 N 1.054428250 0.724611970 0.638099360 N5 N 0.575227810 0.697389330 0.634125900 N6 N 0.794002570 1.189549370 0.243184680 #END data_T2_00937 loop_ _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 30.9794 _cell_length_b 15.5982 _cell_length_c 10.3344 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133758490 0.836444400 0.545424020 C2 C 0.166030410 0.852550490 0.436065070 C3 C 0.209314860 0.828655290 0.435830580 C4 C 0.233420140 0.849223020 0.326577590 C5 C 0.286287700 0.867786640 0.172543420 C6 C 0.115593350 0.924268540 0.582480070 C7 C 0.116462570 0.960699810 0.705388060 C8 C 0.098138820 1.041601760 0.719303590 C9 C 0.072698380 1.171503530 0.792581310 C10 C 0.096301190 0.786594930 0.485088760 C11 C 0.080960630 0.707249280 0.526072170 C12 C 0.046426260 0.672343420 0.458037360 C13 C -0.008930600 0.588509570 0.380063230 C14 C 0.099616780 0.915542630 0.351471810 C15 C 0.147453790 0.895587870 0.330535560 C16 C 0.171527660 0.916199070 0.221169350 C17 C 0.214800350 0.892360400 0.220802690 C18 C 0.097016660 0.967306290 0.476949920 C19 C 0.078675050 1.048244490 0.490724450 C20 C 0.079519030 1.084739480 0.613528610 C21 C 0.077724480 0.829632600 0.379558420 C22 C 0.043173310 0.794793640 0.311409920 C23 C 0.027806480 0.715480680 0.352262690 H1 H 0.148189090 0.803016040 0.627391770 H2 H 0.223658520 0.795410260 0.517330590 H3 H 0.130809200 0.927457920 0.786886300 H4 H 0.095310700 0.674011260 0.607568710 H5 H 0.298958740 0.805920600 0.349251610 H6 H 0.103413230 1.083970060 0.916900400 H7 H 0.028691420 0.550237260 0.539223010 H8 H 0.085188910 0.948972240 0.269500900 H9 H 0.157177810 0.949430180 0.139666160 H10 H 0.064328110 1.081478710 0.409219550 H11 H 0.028829630 0.828032030 0.229903630 H12 H 0.244953830 0.931036790 0.042461090 H13 H 0.049407360 1.209085980 0.610110910 H14 H -0.025314150 0.675354420 0.232434050 O1 O 0.320624100 0.866126990 0.116686650 O2 O 0.063783370 1.231321870 0.862258570 O3 O -0.034354380 0.530296140 0.366194930 N1 N 0.276463420 0.835265180 0.294790090 N2 N 0.093558450 1.095354190 0.825756880 N3 N 0.023656450 0.596123420 0.472510330 N4 N 0.247377790 0.902649210 0.129561210 N5 N 0.064473040 1.162738570 0.660527830 N6 N -0.005429020 0.663507620 0.307280990 #END data_T2_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,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 13.6543 _cell_length_b 21.636 _cell_length_c 16.2876 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358197760 0.999919680 0.411626330 C2 C 0.273339890 1.025398130 0.462755160 C3 C 0.280397460 1.050012450 0.541478990 C4 C 0.194276080 1.070859380 0.577756430 C5 C 0.076004910 1.110969290 0.663254020 C6 C 0.330250300 0.933531720 0.389389910 C7 C 0.385166610 0.880878100 0.406419730 C8 C 0.346918080 0.824442610 0.380980610 C9 C 0.317005310 0.721930700 0.352570150 C10 C 0.357648680 1.036251010 0.331059800 C11 C 0.435588640 1.069988530 0.299060710 C12 C 0.420366780 1.099969020 0.224585740 C13 C 0.432949440 1.156948410 0.105677770 C14 C 0.192431890 0.993215180 0.336072200 C15 C 0.183146590 1.021750190 0.421645940 C16 C 0.096932170 1.042592110 0.457857540 C17 C 0.103873110 1.067203010 0.536551650 C18 C 0.240056370 0.929883700 0.348280510 C19 C 0.201699310 0.873457740 0.322797520 C20 C 0.256514840 0.820786060 0.339775850 C21 C 0.267454710 1.032603080 0.289950340 C22 C 0.252122350 1.062568060 0.215438990 C23 C 0.329964030 1.096312660 0.183380990 H1 H 0.428253170 1.002753520 0.443560060 H2 H 0.350058520 1.052833520 0.573221230 H3 H 0.454824090 0.883698410 0.438167630 H4 H 0.505242010 1.072807740 0.330815200 H5 H 0.223949760 1.106605910 0.698553960 H6 H 0.444591100 0.750441000 0.414114600 H7 H 0.550726610 1.148707360 0.188100550 H8 H 0.122373230 0.990382010 0.304143380 H9 H 0.027278840 1.039778760 0.426102170 H10 H 0.132042460 0.870643640 0.291047710 H11 H 0.182461450 1.059752570 0.183695510 H12 H -0.038255980 1.096000880 0.579043440 H13 H 0.182386330 0.739835650 0.294602360 H14 H 0.288521360 1.138101210 0.068589050 O1 O 0.035653390 1.134129040 0.721845810 O2 O 0.325456670 0.666331000 0.348244660 O3 O 0.464853820 1.189432750 0.051397240 N1 N 0.175249130 1.097395660 0.653855180 N2 N 0.381627080 0.764243040 0.387805060 N3 N 0.480914080 1.136757660 0.176383390 N4 N 0.034032430 1.091684130 0.589489950 N5 N 0.240410030 0.758531380 0.323440280 N6 N 0.339696950 1.131046170 0.112018430 #END data_T2_00939 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 20.4573 _cell_length_b 8.4218 _cell_length_c 17.2963 _cell_angle_alpha 90.0 _cell_angle_beta 125.2663 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.691575810 0.789347980 0.308658740 C2 C 0.702999510 0.785893010 0.404192320 C3 C 0.691827080 0.654732120 0.444309450 C4 C 0.705365750 0.675936900 0.532242680 C5 C 0.719547630 0.648554350 0.673652760 C6 C 0.630732310 0.920966390 0.250912490 C7 C 0.558771160 0.903407180 0.162115770 C8 C 0.511514590 1.038242990 0.121105030 C9 C 0.413506130 1.220566150 0.024543690 C10 C 0.771080710 0.846580530 0.329037450 C11 C 0.817146040 0.766444560 0.305966810 C12 C 0.887946770 0.838680570 0.330705100 C13 C 1.007825810 0.905466290 0.355494710 C14 C 0.735554640 1.060460810 0.393711630 C15 C 0.726928480 0.933405860 0.450469580 C16 C 0.740501790 0.954792750 0.538443740 C17 C 0.729350410 0.823792640 0.578627580 C18 C 0.654661320 1.068480210 0.297190030 C19 C 0.607446400 1.203470830 0.256251190 C20 C 0.535499050 1.186099160 0.167489910 C21 C 0.795009860 0.994094370 0.375315110 C22 C 0.865820830 1.066506670 0.400101550 C23 C 0.911931410 0.986536010 0.377089870 H1 H 0.672988490 0.674766740 0.272715180 H2 H 0.673353590 0.540806530 0.408568870 H3 H 0.540294430 0.789479270 0.126378110 H4 H 0.798665280 0.652514070 0.270232230 H5 H 0.684260990 0.457484150 0.579137430 H6 H 0.404083430 0.981165460 -0.015127580 H7 H 0.948184950 0.692675180 0.287877520 H8 H 0.754140640 1.175038680 0.429659200 H9 H 0.758989520 1.068717560 0.574184360 H10 H 0.625930930 1.317393400 0.291994640 H11 H 0.884301120 1.180427280 0.435847690 H12 H 0.753826160 0.886326190 0.713672680 H13 H 0.473648960 1.410008960 0.119406270 H14 H 1.017749270 1.121519190 0.422411010 O1 O 0.720757000 0.592607410 0.738936590 O2 O 0.352767200 1.280432140 -0.041595830 O3 O 1.067411410 0.901509660 0.356391780 N1 N 0.699963860 0.572770840 0.591101290 N2 N 0.437884150 1.062610440 0.035240080 N3 N 0.946813440 0.792785460 0.318638540 N4 N 0.737429840 0.803733400 0.663558210 N5 N 0.475349830 1.293572960 0.107697220 N6 N 0.984279390 1.023748080 0.391095870 #END data_T2_00940 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 31.5411 _cell_length_b 7.3177 _cell_length_c 11.4058 _cell_angle_alpha 90.0 _cell_angle_beta 101.0605 _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 0.116849100 0.773183780 0.053994580 C2 C 0.089948010 0.634529920 0.108591700 C3 C 0.062854130 0.673784820 0.188281990 C4 C 0.041058480 0.527852410 0.227826650 C5 C -0.001475900 0.339360800 0.318362750 C6 C 0.163654370 0.707076180 0.086017190 C7 C 0.198552190 0.807337930 0.146737810 C8 C 0.238761510 0.722430030 0.167294390 C9 C 0.310657050 0.646573270 0.222771310 C10 C 0.103392080 0.752650070 -0.081515520 C11 C 0.087602230 0.891213820 -0.161656710 C12 C 0.077108200 0.844614470 -0.281992760 C13 C 0.055423820 0.839456280 -0.486544720 C14 C 0.126281910 0.443721870 -0.017476760 C15 C 0.095080450 0.455269490 0.069703890 C16 C 0.073294120 0.309145070 0.109179190 C17 C 0.046202810 0.348175230 0.188848390 C18 C 0.168786860 0.527814520 0.047129310 C19 C 0.208992230 0.442694230 0.067634300 C20 C 0.243905940 0.542752360 0.128316370 C21 C 0.108524530 0.573388280 -0.120403550 C22 C 0.098042300 0.526572130 -0.240759630 C23 C 0.082252520 0.664937700 -0.320971010 H1 H 0.112861910 0.912420860 0.084203470 H2 H 0.058888860 0.812235040 0.218302910 H3 H 0.194586520 0.945783090 0.176767140 H4 H 0.083636260 1.029653250 -0.131617390 H5 H 0.001460140 0.622668310 0.349528500 H6 H 0.287219210 0.903928980 0.262003200 H7 H 0.053545510 1.080498020 -0.387360210 H8 H 0.130267880 0.304480320 -0.047679490 H9 H 0.077256250 0.170706170 0.079133660 H10 H 0.212953990 0.304250380 0.037597050 H11 H 0.102004000 0.388122500 -0.270786980 H12 H 0.016380810 0.101530800 0.236475940 H13 H 0.302140370 0.382792740 0.148948590 H14 H 0.068467080 0.559361010 -0.500413110 O1 O -0.026385320 0.284881270 0.379122020 O2 O 0.348941040 0.654306190 0.264150340 O3 O 0.042021450 0.886211740 -0.588740300 N1 N 0.012179400 0.518358210 0.305681040 N2 N 0.279473430 0.781435820 0.223826350 N3 N 0.060912390 0.946607750 -0.383579150 N4 N 0.020215260 0.237688040 0.244793810 N5 N 0.287509290 0.500765110 0.162939840 N6 N 0.068948170 0.665936890 -0.444466040 #END data_T2_00941 loop_ _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 17.7185 _cell_length_b 39.2118 _cell_length_c 8.092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253054470 0.398032990 0.038656890 C2 C 0.337750920 0.401835490 0.007005640 C3 C 0.394434970 0.399859370 0.125684970 C4 C 0.468412230 0.404021370 0.071727500 C5 C 0.597399400 0.409030250 0.047524080 C6 C 0.216262330 0.430595050 -0.027284900 C7 C 0.170774860 0.452810960 0.062561010 C8 C 0.142552560 0.481167450 -0.020244350 C9 C 0.082921750 0.530823460 -0.097689600 C10 C 0.226168700 0.369128030 -0.073818490 C11 C 0.189039340 0.339653810 -0.023092430 C12 C 0.169183460 0.316306680 -0.145023260 C13 C 0.124997830 0.270538210 -0.294677360 C14 C 0.283793360 0.408948110 -0.268523210 C15 C 0.354475830 0.407774400 -0.160131450 C16 C 0.428455880 0.411939910 -0.214294030 C17 C 0.485176060 0.409974070 -0.095798150 C18 C 0.232987410 0.436534040 -0.194423010 C19 C 0.204796280 0.464891640 -0.277421480 C20 C 0.159316440 0.487120280 -0.187770270 C21 C 0.242893820 0.375066980 -0.240956730 C22 C 0.223060500 0.351734480 -0.363073000 C23 C 0.185947210 0.322259350 -0.312548580 H1 H 0.240065880 0.393420320 0.168480890 H2 H 0.381514350 0.395269490 0.254761870 H3 H 0.157858870 0.448222620 0.191641420 H4 H 0.176128580 0.335067360 0.105992200 H5 H 0.545289990 0.399928840 0.276742340 H6 H 0.074278190 0.511428820 0.143794320 H7 H 0.112817880 0.273137360 -0.036539470 H8 H 0.296786750 0.413561470 -0.398344320 H9 H 0.441369380 0.416523350 -0.343379730 H10 H 0.217714300 0.469476580 -0.406503740 H11 H 0.235983410 0.356321440 -0.492151370 H12 H 0.593912130 0.417194170 -0.209150430 H13 H 0.122898660 0.528693960 -0.342099660 H14 H 0.161438580 0.290403050 -0.522433010 O1 O 0.664001610 0.410152590 0.080414540 O2 O 0.045351500 0.556598120 -0.094209540 O3 O 0.095980220 0.243617000 -0.331061960 N1 N 0.537043970 0.403581290 0.155025700 N2 N 0.096475020 0.507879470 0.030674270 N3 N 0.132503290 0.284991320 -0.138012080 N4 N 0.563230400 0.412879860 -0.106662850 N5 N 0.122661810 0.517178210 -0.231014100 N6 N 0.158690100 0.294289960 -0.399700780 #END data_T2_00942 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 21.7387 _cell_length_b 21.7387 _cell_length_c 21.7387 _cell_angle_alpha 116.3929 _cell_angle_beta 116.3929 _cell_angle_gamma 116.3929 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948016930 0.656714830 0.562050530 C2 C 0.887243450 0.591281760 0.445456400 C3 C 0.812823800 0.477016180 0.351629160 C4 C 0.766064980 0.433111420 0.252753820 C5 C 0.667703820 0.321361200 0.072472430 C6 C 1.076082960 0.760927390 0.650576760 C7 C 1.160489880 0.789336990 0.729259570 C8 C 1.272591350 0.888144930 0.802938340 C9 C 1.467405180 1.039776810 0.941114940 C10 C 0.914379840 0.703565580 0.584002280 C11 C 0.862777590 0.683704230 0.606659130 C12 C 0.838828180 0.734220360 0.624288060 C13 C 0.782541970 0.796719930 0.659012740 C14 C 0.997245800 0.781934910 0.553107970 C15 C 0.914029010 0.659414290 0.440590920 C16 C 0.867309030 0.615606570 0.341731860 C17 C 0.792912720 0.501402260 0.247876960 C18 C 1.102868770 0.829060350 0.645711240 C19 C 1.214975530 0.927928650 0.719361930 C20 C 1.299439410 0.956436000 0.798061560 C21 C 0.941165510 0.771698490 0.579136660 C22 C 0.917263180 0.822295260 0.596761720 C23 C 0.865675850 0.802511100 0.619411250 H1 H 0.927209990 0.603790720 0.565826510 H2 H 0.792132870 0.424399160 0.355389810 H3 H 1.139798280 0.736715450 0.733014610 H4 H 0.842085580 0.631077640 0.610407990 H5 H 0.654533820 0.255952910 0.120535810 H6 H 1.386663450 0.913670270 0.915787800 H7 H 0.759652020 0.691128380 0.657494640 H8 H 1.018049810 0.834853640 0.549325400 H9 H 0.887990910 0.668227550 0.337976380 H10 H 1.235656810 0.980545230 0.715601020 H11 H 0.937944680 0.874907380 0.592995220 H12 H 0.732403260 0.454024190 0.106390760 H13 H 1.464534080 1.111743570 0.901645060 H14 H 0.837523820 0.889201860 0.643352070 O1 O 0.605972240 0.240792800 -0.025738400 O2 O 1.567577420 1.104668330 1.018781330 O3 O 0.744027590 0.812361810 0.679515480 N1 N 0.690532610 0.325193900 0.145971030 N2 N 1.375354440 0.940404720 0.889827620 N3 N 0.788892930 0.732272610 0.648260720 N4 N 0.732470940 0.431869740 0.138353030 N5 N 1.417292820 1.047080280 0.882209200 N6 N 0.830831080 0.838948200 0.640642220 #END data_T2_00943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.6402 _cell_length_b 12.5034 _cell_length_c 21.9271 _cell_angle_alpha 90.0 _cell_angle_beta 31.1162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.692099390 0.834358390 0.936840710 C2 C 0.734214300 0.945649250 0.920703650 C3 C 0.809583050 1.012478180 0.823871930 C4 C 0.837466120 1.111133860 0.825973240 C5 C 0.909684210 1.279315680 0.786642280 C6 C 0.728883980 0.758228530 0.957047950 C7 C 0.799785820 0.667431370 0.890772490 C8 C 0.823187140 0.608422530 0.923447460 C9 C 0.887118350 0.485627100 0.940549800 C10 C 0.555380870 0.837902340 1.053174420 C11 C 0.480396720 0.814141500 1.067717230 C12 C 0.357879200 0.822194200 1.181226200 C13 C 0.152504610 0.823173180 1.347513780 C14 C 0.607571640 0.890953910 1.112896240 C15 C 0.688222490 0.976442770 1.016495770 C16 C 0.716029760 1.075116560 1.018725730 C17 C 0.791367360 1.141999040 0.921988080 C18 C 0.682892070 0.789022230 1.052840580 C19 C 0.706231660 0.730070610 1.085628230 C20 C 0.777088620 0.639287670 1.019462320 C21 C 0.509388790 0.868696190 1.148967180 C22 C 0.386843230 0.876780210 1.262571790 C23 C 0.311780470 0.853059290 1.277240890 H1 H 0.727825990 0.810442410 0.862432610 H2 H 0.845090650 0.988694650 0.749898880 H3 H 0.835301400 0.643652120 0.816793630 H4 H 0.515921780 0.790366870 0.993731470 H5 H 0.954577650 1.199347870 0.667532360 H6 H 0.933908100 0.472718140 0.808442710 H7 H 0.261382240 0.781766430 1.181005740 H8 H 0.571850670 0.914875320 1.187299820 H9 H 0.680497920 1.098897960 1.092714530 H10 H 0.670707640 0.753856150 1.159611340 H11 H 0.351328670 0.900569870 1.336548240 H12 H 0.820872700 1.288869660 0.946014430 H13 H 0.800201250 0.562238020 1.086926410 H14 H 0.127677140 0.871286010 1.459488460 O1 O 0.962293750 1.363668970 0.738411360 O2 O 0.935133350 0.409282120 0.923496870 O3 O 0.051819160 0.815209760 1.412828730 N1 N 0.908346850 1.195353570 0.745881990 N2 N 0.889027170 0.515682840 0.877677030 N3 N 0.259958970 0.804728100 1.226171240 N4 N 0.836336820 1.243567440 0.895864910 N5 N 0.817017820 0.563897030 1.027659520 N6 N 0.187949240 0.852942450 1.376154070 #END data_T2_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,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 22.6798 _cell_length_b 21.8835 _cell_length_c 12.2897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601840150 0.367161580 0.525472430 C2 C 0.546223890 0.342491980 0.580504860 C3 C 0.526335340 0.357773340 0.684125680 C4 C 0.474490020 0.330260000 0.719618500 C5 C 0.392759820 0.298154760 0.814883680 C6 C 0.638793710 0.311268860 0.494862860 C7 C 0.696760630 0.300284350 0.526466750 C8 C 0.722788160 0.246503190 0.489915410 C9 C 0.784774670 0.165927320 0.452210840 C10 C 0.581625720 0.395668490 0.418121270 C11 C 0.591502100 0.455656970 0.385218050 C12 C 0.569423360 0.472867180 0.284149940 C13 C 0.542622280 0.523312940 0.127376860 C14 C 0.544993340 0.291030350 0.404217500 C15 C 0.515293540 0.301068950 0.514529760 C16 C 0.463418790 0.273513340 0.549923750 C17 C 0.443487730 0.288740690 0.653490030 C18 C 0.607863180 0.269845490 0.428887440 C19 C 0.633843320 0.216023470 0.392263570 C20 C 0.691785880 0.204983640 0.423786940 C21 C 0.550695100 0.354245160 0.352145780 C22 C 0.528585250 0.371396460 0.251015630 C23 C 0.538421150 0.431347980 0.218021540 H1 H 0.625864040 0.399335990 0.576721090 H2 H 0.550222590 0.389769420 0.735070300 H3 H 0.720646540 0.332277970 0.577418380 H4 H 0.615386690 0.487647620 0.436177850 H5 H 0.452984430 0.360981710 0.881204290 H6 H 0.811876850 0.239930410 0.549167120 H7 H 0.590175290 0.567115960 0.251800790 H8 H 0.520967320 0.258854640 0.352974830 H9 H 0.439530150 0.241526700 0.498962590 H10 H 0.609953410 0.184034390 0.341309270 H11 H 0.504694250 0.339404250 0.200069190 H12 H 0.363065060 0.240558630 0.689404910 H13 H 0.721958210 0.119507650 0.357365630 H14 H 0.500256980 0.446692400 0.060000260 O1 O 0.356185840 0.291889440 0.885751240 O2 O 0.827569410 0.132900240 0.449631450 O3 O 0.536372980 0.562637700 0.059068940 N1 N 0.442924700 0.335033420 0.816239000 N2 N 0.778624840 0.221799360 0.505669010 N3 N 0.571265610 0.527836910 0.227503760 N4 N 0.394496630 0.270176960 0.712940950 N5 N 0.730196670 0.156942630 0.402371500 N6 N 0.522837310 0.462980270 0.124206000 #END data_T2_00945 loop_ _symmetry_equiv_pos_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 24.367 _cell_length_b 10.2031 _cell_length_c 20.1134 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.869070580 0.475142580 0.554311110 C2 C 0.868765780 0.392922400 0.617905530 C3 C 0.867502520 0.441333130 0.682578800 C4 C 0.867420020 0.350065020 0.733964380 C5 C 0.866763990 0.242601930 0.834608510 C6 C 0.920106530 0.433313060 0.515439120 C7 C 0.962029370 0.515692570 0.493939470 C8 C 1.005137900 0.458400270 0.459127250 C9 C 1.084185230 0.413645440 0.400685670 C10 C 0.819762720 0.429249710 0.513399950 C11 C 0.777301240 0.508202390 0.490209590 C12 C 0.736003270 0.447481540 0.453711920 C13 C 0.659269370 0.396397180 0.392163170 C14 C 0.871162760 0.226631300 0.530641870 C15 C 0.869904100 0.257707220 0.605026940 C16 C 0.869818020 0.166287360 0.656382210 C17 C 0.868560950 0.214535470 0.721055890 C18 C 0.921244940 0.298096990 0.502560490 C19 C 0.964344900 0.240643850 0.467742740 C20 C 1.006279010 0.322870410 0.446218760 C21 C 0.820901030 0.294033520 0.500521340 C22 C 0.779616870 0.233155240 0.464012960 C23 C 0.737144180 0.311952290 0.440803420 H1 H 0.868186870 0.580169260 0.564316630 H2 H 0.866618300 0.545762200 0.692521090 H3 H 0.961147500 0.620120120 0.503886130 H4 H 0.776422260 0.612628330 0.500161240 H5 H 0.865391610 0.448297550 0.828643210 H6 H 1.064438270 0.604890450 0.431379910 H7 H 0.675426560 0.589093120 0.423594300 H8 H 0.872047430 0.121603050 0.520640730 H9 H 0.870692010 0.061860560 0.646432490 H10 H 0.965221200 0.136215570 0.457797280 H11 H 0.780496230 0.128725280 0.454072160 H12 H 0.868700880 0.055206380 0.791203440 H13 H 1.067747290 0.211799650 0.393938600 H14 H 0.678736470 0.196002150 0.386153250 O1 O 0.866086540 0.220679080 0.893751750 O2 O 1.127517650 0.426355680 0.371965820 O3 O 0.616574450 0.405604160 0.361748110 N1 N 0.866348350 0.364012590 0.802720790 N2 N 1.052537800 0.510484340 0.431134570 N3 N 0.688672820 0.495714970 0.423834410 N4 N 0.868130560 0.152304550 0.782556650 N5 N 1.054320240 0.298776080 0.410970770 N6 N 0.690455090 0.284006540 0.403670550 #END data_T2_00946 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 29.9493 _cell_length_b 12.5095 _cell_length_c 12.6265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401462990 0.326017900 0.458859140 C2 C 0.377590690 0.433995580 0.453697610 C3 C 0.366783550 0.498454490 0.539803500 C4 C 0.344971780 0.594246770 0.518448340 C5 C 0.309510540 0.757357780 0.525956820 C6 C 0.370677980 0.245783690 0.403845640 C7 C 0.354050830 0.151950140 0.448028210 C8 C 0.326422510 0.089412160 0.384734880 C9 C 0.280233440 -0.039681740 0.314843660 C10 C 0.442746490 0.336381500 0.388270460 C11 C 0.486718400 0.318769700 0.419367960 C12 C 0.519703560 0.332480860 0.342990210 C13 C 0.585382080 0.344117910 0.248951910 C14 C 0.381897340 0.381737820 0.267644520 C15 C 0.366945050 0.464312700 0.349657450 C16 C 0.345128850 0.560123790 0.328172080 C17 C 0.334301410 0.624634450 0.414166320 C18 C 0.360032210 0.276100990 0.299804860 C19 C 0.332395880 0.213620280 0.236394640 C20 C 0.315752000 0.119799770 0.280452680 C21 C 0.432100770 0.366698930 0.284229600 C22 C 0.465063500 0.380439320 0.207735580 C23 C 0.509033250 0.362868450 0.238708400 H1 H 0.409730950 0.302471800 0.539672880 H2 H 0.375010010 0.475039620 0.620151660 H3 H 0.362274360 0.128539100 0.528379160 H4 H 0.494938440 0.295362750 0.499722170 H5 H 0.331928900 0.679196260 0.663438260 H6 H 0.305129500 -0.050500660 0.470160020 H7 H 0.584489080 0.300892110 0.409845100 H8 H 0.373627430 0.405289030 0.186833360 H9 H 0.336911820 0.583537970 0.247818300 H10 H 0.324175960 0.237038170 0.156043570 H11 H 0.456840050 0.403860780 0.127387480 H12 H 0.300980360 0.767333050 0.360977900 H13 H 0.274181570 0.037634320 0.167698600 H14 H 0.553540450 0.389026690 0.107383890 O1 O 0.292874040 0.839042680 0.558897120 O2 O 0.257679270 -0.119372020 0.305034440 O3 O 0.624598740 0.342172130 0.225819320 N1 N 0.329654010 0.675662780 0.584028970 N2 N 0.304580960 -0.006877770 0.403244290 N3 N 0.565887200 0.321775540 0.346818440 N4 N 0.312986070 0.723130740 0.421132060 N5 N 0.287912740 0.040590460 0.240347540 N6 N 0.549219100 0.369243950 0.183921520 #END data_T2_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 35.2706 _cell_length_b 9.9677 _cell_length_c 39.2394 _cell_angle_alpha 90.0 _cell_angle_beta 26.8651 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015185330 0.064306250 0.081720590 C2 C 0.052871530 0.106467610 0.085717050 C3 C 0.014889320 0.189219470 0.140217200 C4 C 0.059682950 0.215756830 0.133972460 C5 C 0.106222490 0.289305170 0.148961040 C6 C 0.078365000 0.107164420 0.003809000 C7 C 0.061828090 0.190520200 -0.010581600 C8 C 0.128069840 0.217646250 -0.085731920 C9 C 0.214185870 0.292263690 -0.197906020 C10 C 0.015024480 -0.089157020 0.081728160 C11 C -0.054776680 -0.170875090 0.132873320 C12 C -0.041813550 -0.308860390 0.123278800 C13 C -0.054028410 -0.538970400 0.132096150 C14 C 0.162455410 -0.035755580 -0.026362880 C15 C 0.133001290 0.052023680 0.026908700 C16 C 0.177883960 0.078473470 0.020593240 C17 C 0.139999000 0.161186300 0.075027440 C18 C 0.158495340 0.052720350 -0.054999780 C19 C 0.224824460 0.079773140 -0.130206750 C20 C 0.208386160 0.163075950 -0.144677210 C21 C 0.095154810 -0.143601290 0.022919420 C22 C 0.108218840 -0.281621360 0.013248730 C23 C 0.038502290 -0.363430900 0.064333890 H1 H -0.047054480 0.106598200 0.127400070 H2 H -0.046999040 0.231253360 0.185637760 H3 H -0.000058500 0.232562820 0.034838910 H4 H -0.116661190 -0.128822050 0.178293620 H5 H -0.011723350 0.345201360 0.224195840 H6 H 0.087115030 0.347898430 -0.093361770 H7 H -0.158434630 -0.413082750 0.208762880 H8 H 0.224696100 -0.078041440 -0.072041330 H9 H 0.239765400 0.036412620 -0.024822330 H10 H 0.286707630 0.037720880 -0.175622390 H11 H 0.170104300 -0.323663230 -0.032167470 H12 H 0.221226070 0.186924820 0.053231140 H13 H 0.320064300 0.189619850 -0.264326970 H14 H 0.074515270 -0.571359380 0.037797060 O1 O 0.109746550 0.344988470 0.173513970 O2 O 0.239561660 0.348517410 -0.243577050 O3 O -0.082952520 -0.650976980 0.153248760 N1 N 0.040988460 0.292402170 0.177580050 N2 N 0.133443670 0.294940670 -0.119458730 N3 N -0.096234320 -0.416865850 0.163128630 N4 N 0.166448550 0.207158540 0.085503180 N5 N 0.258903980 0.209697770 -0.211535670 N6 N 0.029225990 -0.502109180 0.071051730 #END data_T2_00948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5509 _cell_length_b 32.8311 _cell_length_c 9.2389 _cell_angle_alpha 95.6577 _cell_angle_beta 128.8794 _cell_angle_gamma 120.0047 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617461160 0.744452810 0.880338300 C2 C 0.594424650 0.694500670 0.800068120 C3 C 0.611012980 0.682398160 0.670457820 C4 C 0.584927770 0.634767700 0.614677600 C5 C 0.555373530 0.562361600 0.479444480 C6 C 0.424873040 0.714476640 0.783193480 C7 C 0.298838090 0.719167730 0.639358610 C8 C 0.130114600 0.688339980 0.569377830 C9 C -0.162656600 0.646951940 0.407969300 C10 C 0.781214280 0.781173540 1.147666910 C11 C 0.954841910 0.841940650 1.310297370 C12 C 1.085859430 0.867201060 1.546852620 C13 C 1.346291800 0.929327750 1.951183660 C14 C 0.541569310 0.681260390 1.011775220 C15 C 0.553131950 0.660117700 0.871583420 C16 C 0.527018070 0.612458510 0.815929110 C17 C 0.543539200 0.600304800 0.686359210 C18 C 0.383579780 0.680093370 0.854708850 C19 C 0.214842320 0.649227280 0.784831230 C20 C 0.088725320 0.653876880 0.641058930 C21 C 0.739921300 0.746790300 1.219182610 C22 C 0.870846170 0.772000550 1.455768820 C23 C 1.044471020 0.832738260 1.618534240 H1 H 0.649533030 0.771158100 0.824784050 H2 H 0.642922140 0.708957790 0.615250660 H3 H 0.330738470 0.745723560 0.584135900 H4 H 0.986731440 0.868492020 1.255056070 H5 H 0.617439290 0.625057440 0.414924320 H6 H -0.039907580 0.702505190 0.349509050 H7 H 1.341536920 0.961012210 1.762298940 H8 H 0.509493500 0.654552180 1.067318850 H9 H 0.495146050 0.585909440 0.871185210 H10 H 0.182961590 0.622674480 0.840072030 H11 H 0.838953990 0.745443260 1.510991010 H12 H 0.497395110 0.525100800 0.622829730 H13 H -0.159950730 0.602549460 0.557417970 H14 H 1.221490580 0.861055750 1.970204280 O1 O 0.550481240 0.531892400 0.384972420 O2 O -0.312887130 0.633620720 0.299077740 O3 O 1.501555210 0.973149770 2.154677650 N1 N 0.591190020 0.610903730 0.490517440 N2 N -0.023698290 0.683340260 0.429300990 N3 N 1.268448310 0.925146110 1.750793640 N4 N 0.526537830 0.557069940 0.602490030 N5 N -0.088351410 0.629506110 0.541272200 N6 N 1.203795760 0.871312040 1.862765630 #END data_T2_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,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 12.7711 _cell_length_b 23.6321 _cell_length_c 17.3248 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781443420 0.429623840 0.858268800 C2 C 0.793021150 0.379112330 0.803719020 C3 C 0.865649060 0.335519280 0.810875060 C4 C 0.863539520 0.293234000 0.755029820 C5 C 0.892293890 0.214623710 0.679456310 C6 C 0.792451560 0.482560800 0.808109250 C7 C 0.864611870 0.525971660 0.818950490 C8 C 0.862024180 0.570711090 0.766796200 C9 C 0.889885990 0.652707610 0.698043580 C10 C 0.667893360 0.428797880 0.886342760 C11 C 0.635320880 0.426978930 0.962963870 C12 C 0.527977000 0.426472610 0.976604890 C13 C 0.362501980 0.424960590 1.029282840 C14 C 0.648440490 0.431965980 0.746193360 C15 C 0.720654020 0.380386770 0.742738730 C16 C 0.718444780 0.338111540 0.686832970 C17 C 0.791004110 0.294511370 0.693907770 C18 C 0.720084070 0.483835270 0.747128500 C19 C 0.717406110 0.528563830 0.694907040 C20 C 0.789488850 0.571988530 0.705673880 C21 C 0.595525740 0.430072270 0.825362020 C22 C 0.488116060 0.429571200 0.838921030 C23 C 0.455441700 0.427749970 0.915483020 H1 H 0.837656000 0.428632610 0.905633520 H2 H 0.921530150 0.334535140 0.857976270 H3 H 0.920498530 0.524985580 0.866048020 H4 H 0.691214230 0.425990800 1.010057080 H5 H 0.982497400 0.231037220 0.778471120 H6 H 0.980285660 0.632106760 0.795492700 H7 H 0.497474350 0.423591380 1.098735890 H8 H 0.592231800 0.432954530 0.698826020 H9 H 0.662546530 0.339095510 0.639742830 H10 H 0.661513350 0.529545950 0.647813300 H11 H 0.432229900 0.430551580 0.791822880 H12 H 0.772115300 0.234742040 0.601192070 H13 H 0.769902190 0.635812550 0.618214430 H14 H 0.287092080 0.427297450 0.921456760 O1 O 0.928200980 0.170859740 0.654599010 O2 O 0.925287340 0.697641150 0.676961290 O3 O 0.291149340 0.423762880 1.075249390 N1 N 0.923459670 0.244679320 0.744838540 N2 N 0.921400820 0.619830250 0.760753550 N3 N 0.469788690 0.424806940 1.044402050 N4 N 0.810153490 0.246674660 0.649361030 N5 N 0.808095090 0.621825480 0.665275680 N6 N 0.356482640 0.426802100 0.948924240 #END data_T2_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 12.3146 _cell_length_b 29.6413 _cell_length_c 12.1716 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.466133340 0.119045160 0.886175060 C2 C 0.468075420 0.076276740 0.815871220 C3 C 0.396767720 0.040027420 0.824647250 C4 C 0.412101250 0.004112400 0.752721740 C5 C 0.402585570 -0.062325840 0.655222460 C6 C 0.578678410 0.122726840 0.938602710 C7 C 0.600397460 0.125538290 1.050606790 C8 C 0.708776670 0.128697800 1.081927560 C9 C 0.870971620 0.134378520 1.174967870 C10 C 0.457057800 0.158556650 0.805853640 C11 C 0.376488970 0.191484110 0.806208890 C12 C 0.382550020 0.224764040 0.725849270 C13 C 0.355904490 0.286033010 0.612769270 C14 C 0.620290290 0.119660070 0.742591220 C15 C 0.551952380 0.076611410 0.737747130 C16 C 0.567384580 0.040708060 0.665732380 C17 C 0.496173160 0.004447840 0.674415970 C18 C 0.662555990 0.123061450 0.860478210 C19 C 0.771016050 0.126218850 0.891690160 C20 C 0.792848970 0.129033160 1.003621840 C21 C 0.540935330 0.158891290 0.727728950 C22 C 0.547106750 0.192164660 0.647293330 C23 C 0.466621740 0.225099510 0.647543650 H1 H 0.400982060 0.118783700 0.946856880 H2 H 0.331984480 0.039773170 0.884978490 H3 H 0.535615020 0.125280490 1.110938810 H4 H 0.311707670 0.191222220 0.866542200 H5 H 0.292545740 -0.047460020 0.782229520 H6 H 0.721353330 0.132628020 1.258056870 H7 H 0.249800200 0.271457640 0.743353350 H8 H 0.685440700 0.119918480 0.681908350 H9 H 0.632158820 0.040970480 0.605391460 H10 H 0.835791100 0.126477810 0.831350060 H11 H 0.611883450 0.192419650 0.586954790 H12 H 0.536388730 -0.046487240 0.555110830 H13 H 0.965196830 0.133601840 1.030938530 H14 H 0.493644690 0.272430990 0.516235980 O1 O 0.374116950 -0.099107790 0.623001410 O2 O 0.937326370 0.137431440 1.247968000 O3 O 0.317965990 0.319770560 0.571932120 N1 N 0.357117860 -0.036484470 0.739240270 N2 N 0.758219560 0.131960770 1.184323330 N3 N 0.317157070 0.261827270 0.702901140 N4 N 0.488444920 -0.035960460 0.616920360 N5 N 0.889546820 0.132484490 1.062003490 N6 N 0.448484250 0.262351060 0.580580970 #END data_T2_00951 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.9507 _cell_length_b 16.748 _cell_length_c 24.6687 _cell_angle_alpha 90.0 _cell_angle_beta 132.3648 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201557620 0.294868680 0.181046440 C2 C 0.157754930 0.211357790 0.161896590 C3 C 0.194446270 0.147230430 0.210110180 C4 C 0.143759120 0.075845740 0.181910570 C5 C 0.088370040 -0.052744410 0.163224100 C6 C 0.216626780 0.311620010 0.128492420 C7 C 0.302837280 0.331808390 0.148610810 C8 C 0.301675100 0.344766330 0.092309040 C9 C 0.337682020 0.371842180 0.021762220 C10 C 0.123966120 0.352828340 0.159777610 C11 C 0.132250320 0.407642490 0.206208960 C12 C 0.053141530 0.455228850 0.176228710 C13 C -0.054711100 0.546210960 0.154261390 C14 C 0.046086040 0.281991670 0.045087840 C15 C 0.073162650 0.204351560 0.087921360 C16 C 0.022374320 0.132978620 0.059634740 C17 C 0.058970170 0.068823220 0.107763390 C18 C 0.132034030 0.304613660 0.054516710 C19 C 0.130763520 0.317556280 -0.001866190 C20 C 0.216886130 0.337743680 0.018161640 C21 C 0.039373230 0.345821980 0.085801870 C22 C -0.039822370 0.393390480 0.055732770 C23 C -0.031647270 0.448206380 0.102081690 H1 H 0.267264270 0.300308000 0.238506400 H2 H 0.259773350 0.152647990 0.267242810 H3 H 0.368166030 0.337219920 0.205743430 H4 H 0.197581260 0.413047100 0.263341570 H5 H 0.214326040 -0.013730490 0.266514750 H6 H 0.442569700 0.374987640 0.137006070 H7 H 0.083330620 0.534603060 0.258312120 H8 H -0.019620210 0.276546850 -0.012371680 H9 H -0.042961380 0.127573730 0.002504080 H10 H 0.065429460 0.312145490 -0.058996860 H11 H -0.105154160 0.387973030 -0.001398140 H12 H -0.031596540 -0.034098930 0.051457570 H13 H 0.196646940 0.354621080 -0.078051390 H14 H -0.162591420 0.514235830 0.043254380 O1 O 0.081193780 -0.121817040 0.173378060 O2 O 0.380974140 0.388747910 0.003276830 O3 O -0.090865230 0.598383470 0.162606510 N1 N 0.159681100 0.001758430 0.213932050 N2 N 0.373179700 0.365348620 0.092791490 N3 N 0.037164850 0.514667040 0.206253110 N4 N 0.027233910 -0.009211280 0.098108190 N5 N 0.240732640 0.354378410 -0.023032440 N6 N -0.095282490 0.503696920 0.090429120 #END data_T2_00952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.4454 _cell_length_b 12.9636 _cell_length_c 23.6732 _cell_angle_alpha 90.0 _cell_angle_beta 111.5696 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422965470 1.168054980 0.581030340 C2 C 0.394124920 1.215926310 0.517672760 C3 C 0.344738790 1.174320300 0.468193680 C4 C 0.325194970 1.229997470 0.414191400 C5 C 0.276102020 1.290271910 0.316491260 C6 C 0.494807390 1.157303550 0.594757350 C7 C 0.530101190 1.066387890 0.610102810 C8 C 0.595256070 1.072749800 0.620945690 C9 C 0.702474070 1.042014950 0.642926130 C10 C 0.416275610 1.249311230 0.625180450 C11 C 0.385514000 1.235772840 0.666088570 C12 C 0.384592580 1.319532070 0.702495870 C13 C 0.369857710 1.431643070 0.771655000 C14 C 0.476070910 1.341149210 0.573009550 C15 C 0.423019690 1.310107070 0.513308760 C16 C 0.403514530 1.365896520 0.459316540 C17 C 0.354156880 1.324397210 0.409817240 C18 C 0.523702390 1.251484850 0.590393260 C19 C 0.588877430 1.257966160 0.601225470 C20 C 0.624218160 1.167149600 0.616571440 C21 C 0.445170550 1.343492680 0.620816350 C22 C 0.444290040 1.427349910 0.657211290 C23 C 0.413554410 1.413931640 0.698121760 H1 H 0.400520770 1.094900520 0.584417980 H2 H 0.322421410 1.101587900 0.471569010 H3 H 0.507783070 0.993653850 0.613473570 H4 H 0.363195260 1.163036610 0.669454060 H5 H 0.248754200 1.150359870 0.344849770 H6 H 0.639099880 0.923082060 0.643707830 H7 H 0.334578880 1.279789800 0.761544440 H8 H 0.498513800 1.414303260 0.569617720 H9 H 0.425828150 1.438637490 0.455950780 H10 H 0.611190410 1.330705470 0.597855230 H11 H 0.466602730 1.500087000 0.653835990 H12 H 0.332755560 1.424157670 0.332162750 H13 H 0.723101960 1.196880060 0.631022230 H14 H 0.418581510 1.553587080 0.748858340 O1 O 0.240994330 1.297492320 0.263745850 O2 O 0.753688810 0.998980550 0.656283250 O3 O 0.353714140 1.467495130 0.811047160 N1 N 0.278390900 1.211423070 0.357338830 N2 N 0.643513130 0.998827970 0.636877880 N3 N 0.358687540 1.332475080 0.747113210 N4 N 0.323631720 1.358883070 0.350506070 N5 N 0.688753960 1.146287870 0.630044740 N6 N 0.403928280 1.479935270 0.740280130 #END data_T2_00953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.377 _cell_length_b 9.7537 _cell_length_c 17.1374 _cell_angle_alpha 67.1193 _cell_angle_beta 89.6407 _cell_angle_gamma 52.6121 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076907480 0.734809830 0.679903040 C2 C 0.228523040 0.580006830 0.680954010 C3 C 0.303477120 0.618079660 0.629204770 C4 C 0.440903860 0.456226930 0.640006130 C5 C 0.667261700 0.244790320 0.632616290 C6 C -0.010115470 0.683493310 0.658894620 C7 C -0.135862830 0.808596270 0.588582950 C8 C -0.199186330 0.733796170 0.580826240 C9 C -0.343323270 0.683028990 0.539195530 C10 C 0.088301250 0.697700740 0.775990280 C11 C 0.045362000 0.834724450 0.804141870 C12 C 0.064877940 0.771844050 0.894871730 C13 C 0.073636790 0.743071440 1.035007420 C14 C 0.188019840 0.379126370 0.791215100 C15 C 0.288979200 0.386479230 0.741519090 C16 C 0.426453300 0.224418570 0.752402150 C17 C 0.501500650 0.262249410 0.700712050 C18 C 0.050341060 0.489964420 0.719459990 C19 C -0.012885100 0.414930900 0.711781590 C20 C -0.138589540 0.539818170 0.641532090 C21 C 0.148757970 0.504171690 0.836555770 C22 C 0.168338810 0.441061320 0.927339700 C23 C 0.125474560 0.577866970 0.955577560 H1 H 0.029952020 0.885128670 0.632858180 H2 H 0.256784300 0.767547510 0.582437160 H3 H -0.182550080 0.958059160 0.541811020 H4 H -0.001319200 0.984181820 0.757364750 H5 H 0.534194450 0.552476670 0.553280260 H6 H -0.391006240 0.953692050 0.467758930 H7 H -0.009247420 1.008642720 0.921670150 H8 H 0.234982280 0.228802720 0.838257240 H9 H 0.473143000 0.074959890 0.799184340 H10 H 0.033810010 0.265467380 0.758559520 H11 H 0.215039360 0.291592300 0.974112440 H12 H 0.709950090 -0.010137670 0.729352090 H13 H -0.215253040 0.391079100 0.643831690 H14 H 0.166505440 0.446029240 1.097741840 O1 O 0.775532370 0.181588300 0.611773690 O2 O -0.439666340 0.708565670 0.499453730 O3 O 0.061765370 0.780731760 1.095635340 N1 N 0.543106620 0.441144910 0.599999240 N2 N -0.322302010 0.816426540 0.519996170 N3 N 0.034746360 0.867844430 0.944571850 N4 N 0.637763620 0.138136460 0.694826790 N5 N -0.227644570 0.513417540 0.614823370 N6 N 0.129404030 0.564835210 1.039399350 #END data_T2_00954 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.9819 _cell_length_b 18.472 _cell_length_c 14.2386 _cell_angle_alpha 73.7577 _cell_angle_beta 141.5251 _cell_angle_gamma 111.7661 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045036490 0.278288610 0.042320080 C2 C -0.198142120 0.239338990 -0.053479690 C3 C -0.305017810 0.246346310 -0.030429180 C4 C -0.527941180 0.206123620 -0.130522230 C5 C -0.888705160 0.152494090 -0.261474620 C6 C 0.151142040 0.212440540 0.097181240 C7 C 0.338020790 0.196816390 0.246951040 C8 C 0.408925320 0.133963360 0.273599210 C9 C 0.590439520 0.038579350 0.376546470 C10 C 0.040957160 0.325642110 -0.066580570 C11 C 0.135106570 0.405207510 -0.054542880 C12 C 0.113242680 0.437567790 -0.165665500 C13 C 0.123532300 0.517908910 -0.316991750 C14 C -0.161371780 0.194273470 -0.176777410 C15 C -0.310448750 0.193626350 -0.172690820 C16 C -0.533464940 0.153360630 -0.272920620 C17 C -0.640509030 0.160304730 -0.250010590 C18 C 0.038834660 0.166727490 -0.022030560 C19 C 0.109570850 0.103829700 0.004456950 C20 C 0.296357370 0.088144170 0.154110870 C21 C -0.071350470 0.279929120 -0.185792620 C22 C -0.093341800 0.312221220 -0.297035380 C23 C 0.000675150 0.391749040 -0.285153620 H1 H 0.132264320 0.313794420 0.134915890 H2 H -0.218277110 0.281657440 0.061632830 H3 H 0.424751790 0.232123610 0.339014050 H4 H 0.221826950 0.440510030 0.037521760 H5 H -0.655279310 0.226022110 -0.071780010 H6 H 0.698894530 0.121738070 0.512328800 H7 H 0.271391860 0.560560550 -0.122618560 H8 H -0.248610910 0.158765280 -0.269374490 H9 H -0.620196410 0.118063180 -0.364994620 H10 H 0.022829980 0.068528370 -0.087616030 H11 H -0.180092430 0.276915040 -0.389106410 H12 H -0.981772390 0.093128430 -0.418345040 H13 H 0.372405300 -0.011154950 0.165764170 H14 H -0.055097230 0.427666440 -0.469182030 O1 O -1.056849310 0.135529570 -0.300798470 O2 O 0.721783610 -0.001434690 0.466388310 O3 O 0.160261990 0.574929590 -0.367581400 N1 N -0.681471430 0.200324850 -0.140252900 N2 N 0.585184730 0.102771980 0.406115340 N3 N 0.185367620 0.513233260 -0.187775680 N4 N -0.857311370 0.128752100 -0.326903330 N5 N 0.409344010 0.031198820 0.219465000 N6 N 0.009526590 0.441660240 -0.374426470 #END data_T2_00955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4759 _cell_length_b 13.6936 _cell_length_c 17.6517 _cell_angle_alpha 90.0 _cell_angle_beta 127.552 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.507654790 0.907276520 0.735603980 C2 C 0.365976390 0.936799760 0.700706020 C3 C 0.249032160 0.881167200 0.642571930 C4 C 0.129454870 0.921121480 0.618654290 C5 C -0.090103230 0.953136660 0.559552790 C6 C 0.555713470 0.988281170 0.703053720 C7 C 0.598332250 0.975950550 0.646881120 C8 C 0.638366420 1.059215100 0.624936520 C9 C 0.713389770 1.171153960 0.569489150 C10 C 0.598119590 0.913043470 0.844718130 C11 C 0.676350370 0.837439050 0.907661170 C12 C 0.751994560 0.857411630 1.004859160 C13 C 0.892732720 0.852538280 1.169299770 C14 C 0.503029240 1.077344470 0.796514900 C15 C 0.363459900 1.029333900 0.733847850 C16 C 0.243912910 1.069393970 0.709986680 C17 C 0.126932490 1.013870720 0.651873190 C18 C 0.553196850 1.080815960 0.736195620 C19 C 0.593212660 1.164179250 0.714296500 C20 C 0.635843910 1.151964660 0.658155240 C21 C 0.595602930 1.005578250 0.877860170 C22 C 0.671230880 1.025666810 0.975076040 C23 C 0.749472260 0.950160660 1.038078070 H1 H 0.509604860 0.835401350 0.709859070 H2 H 0.250985660 0.809698980 0.616986140 H3 H 0.600275930 0.904483520 0.621288920 H4 H 0.678282820 0.765973520 0.882061320 H5 H -0.036129490 0.821940690 0.528829990 H6 H 0.699483490 1.021534450 0.537935190 H7 H 0.863638170 0.729838950 1.087051490 H8 H 0.501069850 1.149219810 0.822255310 H9 H 0.241978480 1.140855440 0.735592120 H10 H 0.591268650 1.235641940 0.739895620 H11 H 0.669276150 1.097131260 1.000667530 H12 H -0.043445800 1.090951460 0.625178160 H13 H 0.692170390 1.290545350 0.634284870 H14 H 0.856324170 0.998850540 1.183399760 O1 O -0.210653920 0.945206880 0.517742940 O2 O 0.755540400 1.207358420 0.529711910 O3 O 0.971130860 0.824232870 1.250936740 N1 N -0.002584880 0.886319140 0.563284380 N2 N 0.685478670 1.073018450 0.571789700 N3 N 0.839058470 0.800181010 1.085422570 N4 N -0.006524980 1.031200890 0.615175030 N5 N 0.681537780 1.217900380 0.623679800 N6 N 0.835117680 0.945062950 1.137312980 #END data_T2_00956 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.4162 _cell_length_b 12.3975 _cell_length_c 14.4272 _cell_angle_alpha 90.0 _cell_angle_beta 83.373 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100793990 0.873108960 0.698131550 C2 C 0.126421530 0.768656890 0.718221220 C3 C 0.118821380 0.707948800 0.799721380 C4 C 0.145850950 0.614972060 0.804457960 C5 C 0.180625670 0.457467680 0.846726090 C6 C 0.139437570 0.957959620 0.674868310 C7 C 0.142789230 1.056462610 0.719915380 C8 C 0.180769790 1.122734000 0.688182300 C9 C 0.235749010 1.259127230 0.663137790 C10 C 0.078645670 0.853462230 0.607880690 C11 C 0.030878670 0.864056010 0.596612150 C12 C 0.017727840 0.842388050 0.508553510 C13 C -0.021660720 0.816475000 0.379556540 C14 C 0.162398240 0.815722210 0.561525160 C15 C 0.159940420 0.737432830 0.643893420 C16 C 0.187003310 0.644434680 0.648528890 C17 C 0.179447750 0.583675340 0.729957370 C18 C 0.172956730 0.926735400 0.600540130 C19 C 0.210971880 0.992947650 0.568721400 C20 C 0.214366770 1.091437360 0.613681690 C21 C 0.112164800 0.822237860 0.533552410 C22 C 0.099061010 0.800541590 0.445419050 C23 C 0.051324530 0.811091420 0.434053040 H1 H 0.074759090 0.897359690 0.755867080 H2 H 0.092930710 0.732063170 0.857119100 H3 H 0.116900730 1.080573730 0.777317910 H4 H 0.004992760 0.888163730 0.654020330 H5 H 0.127759770 0.535550400 0.936438520 H6 H 0.178222440 1.269476200 0.768356670 H7 H -0.057433910 0.864204690 0.508749640 H8 H 0.188434470 0.791466740 0.503793550 H9 H 0.212886520 0.620319170 0.591118930 H10 H 0.236857230 0.968828970 0.511316150 H11 H 0.124949050 0.776420050 0.388019240 H12 H 0.225204300 0.444777020 0.720356520 H13 H 0.275666610 1.178704510 0.552273240 H14 H 0.040010870 0.773433560 0.292666950 O1 O 0.190552730 0.379129940 0.890638610 O2 O 0.256828850 1.343098130 0.669866680 O3 O -0.052690070 0.810788020 0.328895000 N1 N 0.147337570 0.537496730 0.873748890 N2 N 0.194543550 1.223993950 0.716536230 N3 N -0.025882530 0.844943730 0.473697590 N4 N 0.199818450 0.488608760 0.757372950 N5 N 0.247024650 1.175105760 0.600160640 N6 N 0.026598520 0.796055340 0.357321760 #END data_T2_00957 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3969 _cell_length_b 36.9578 _cell_length_c 9.7901 _cell_angle_alpha 90.0 _cell_angle_beta 94.9044 _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 0.244082670 0.622346880 0.290811520 C2 C 0.319939500 0.611198570 0.208742800 C3 C 0.345747440 0.575889890 0.183791760 C4 C 0.416681760 0.571390090 0.106441170 C5 C 0.527912290 0.549632620 -0.013419840 C6 C 0.282807220 0.647331870 0.404810130 C7 C 0.277396160 0.642410970 0.544768710 C8 C 0.317096060 0.668307990 0.632358300 C9 C 0.370670280 0.702649780 0.816890570 C10 C 0.184376390 0.646003000 0.195116220 C11 C 0.096210450 0.639956450 0.158711280 C12 C 0.053138060 0.664725340 0.069886690 C13 C -0.046049720 0.696983970 -0.071175540 C14 C 0.324341370 0.677172190 0.197585740 C15 C 0.363608200 0.641029110 0.158018590 C16 C 0.434575580 0.636569130 0.080611840 C17 C 0.460451980 0.601289970 0.055598940 C18 C 0.326476320 0.677162600 0.354085730 C19 C 0.366225310 0.703090800 0.441587570 C20 C 0.360866550 0.698207930 0.581516320 C21 C 0.228045450 0.675833730 0.144391580 C22 C 0.185039190 0.700635970 0.055531010 C23 C 0.096908120 0.694625190 0.019044560 H1 H 0.210165600 0.599175490 0.330210340 H2 H 0.312013520 0.552852760 0.222959210 H3 H 0.243668160 0.619372390 0.583937310 H4 H 0.062489410 0.616916210 0.197881750 H5 H 0.443842700 0.514732410 0.082078340 H6 H 0.299879350 0.654821930 0.842228280 H7 H -0.081614740 0.649629160 0.029186660 H8 H 0.358263080 0.700342110 0.158185180 H9 H 0.468293380 0.659608610 0.041429240 H10 H 0.399948960 0.726128870 0.402406180 H11 H 0.218769750 0.723672520 0.016352020 H12 H 0.570794460 0.601454250 -0.065384820 H13 H 0.426829630 0.741544330 0.694765830 H14 H 0.045336660 0.736351520 -0.118274220 O1 O 0.577251660 0.529361600 -0.065573010 O2 O 0.388156210 0.713362230 0.932832080 O3 O -0.112906260 0.706538970 -0.135055500 N1 N 0.458708310 0.540664430 0.063288200 N2 N 0.324057950 0.671699480 0.774323030 N3 N -0.032790540 0.666848470 0.013853910 N4 N 0.527080850 0.587370470 -0.016131460 N5 N 0.392431050 0.718405420 0.694903550 N6 N 0.035582430 0.713554450 -0.065566000 #END data_T2_00958 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 20.3993 _cell_length_b 16.0155 _cell_length_c 9.8356 _cell_angle_alpha 90.0 _cell_angle_beta 22.492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270450880 0.556828030 0.037238570 C2 C 0.304266580 0.646583010 0.018353160 C3 C 0.200085150 0.693696050 0.303458970 C4 C 0.253495940 0.774518810 0.230947760 C5 C 0.283246330 0.908979870 0.253276300 C6 C 0.270599590 0.558527610 -0.118546470 C7 C 0.138089970 0.531591690 0.051438450 C8 C 0.163178740 0.538341130 -0.136240000 C9 C 0.140669640 0.536087460 -0.326464730 C10 C 0.428262480 0.506358340 -0.223262980 C11 C 0.428329610 0.435577580 -0.141297010 C12 C 0.586026040 0.398476560 -0.417004110 C13 C 0.808257500 0.315296220 -0.769689810 C14 C 0.550869930 0.616770720 -0.599103990 C15 C 0.456842970 0.679197740 -0.327881750 C16 C 0.510445740 0.760038940 -0.400828590 C17 C 0.406427080 0.807209370 -0.116092050 C18 C 0.423176820 0.591142640 -0.464783420 C19 C 0.448453790 0.597935430 -0.652856260 C20 C 0.316109920 0.571031870 -0.483280330 C21 C 0.580839930 0.538973370 -0.569500240 C22 C 0.738691530 0.501920940 -0.845587760 C23 C 0.738956890 0.431166990 -0.764043250 H1 H 0.151936520 0.531497410 0.306178570 H2 H 0.082258800 0.668500530 0.570846780 H3 H 0.020258000 0.506402170 0.318836670 H4 H 0.310490770 0.410394980 0.126113490 H5 H 0.072233150 0.834346960 0.711413020 H6 H -0.058288900 0.492955000 0.180645100 H7 H 0.552882440 0.290838650 -0.225098570 H8 H 0.669380810 0.642106680 -0.868034960 H9 H 0.628291430 0.785221150 -0.668240360 H10 H 0.566293920 0.623123510 -0.920257860 H11 H 0.856524860 0.527115760 -1.112977940 H12 H 0.515795760 0.929163170 -0.295143960 H13 H 0.385275020 0.587769440 -0.825915430 H14 H 0.996444970 0.385653860 -1.231657940 O1 O 0.257449020 0.974207240 0.361429820 O2 O 0.086025750 0.525802190 -0.335715330 O3 O 0.888757980 0.260343680 -0.868618990 N1 N 0.182115930 0.837157410 0.447573680 N2 N 0.060017600 0.517835410 -0.048880290 N3 N 0.631689140 0.328764550 -0.428428050 N4 N 0.421006700 0.888222650 -0.094530460 N5 N 0.298907960 0.568901170 -0.590983820 N6 N 0.870580010 0.379830240 -0.970532270 #END data_T2_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,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 31.4905 _cell_length_b 12.1874 _cell_length_c 12.9158 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660803010 0.489371660 0.478365830 C2 C 0.674026240 0.422120940 0.383706240 C3 C 0.712811020 0.369270110 0.370204460 C4 C 0.718725820 0.311981330 0.278163290 C5 C 0.743998440 0.208201160 0.142567540 C6 C 0.648695260 0.603014100 0.437665900 C7 C 0.666179660 0.702307460 0.469536490 C8 C 0.650785330 0.797193890 0.422885200 C9 C 0.636728050 0.974251140 0.371070070 C10 C 0.619681930 0.437577760 0.518195170 C11 C 0.612776730 0.397724590 0.617764300 C12 C 0.572988840 0.353422790 0.638824910 C13 C 0.513911910 0.273589900 0.711975810 C14 C 0.602306630 0.481486500 0.338658040 C15 C 0.642198250 0.417830680 0.307691240 C16 C 0.648068710 0.360543000 0.215579650 C17 C 0.686823830 0.307681010 0.201971560 C18 C 0.616867110 0.598723910 0.361650300 C19 C 0.601436720 0.693580130 0.314909930 C20 C 0.618883330 0.792893840 0.346693160 C21 C 0.587853730 0.433287390 0.442179560 C22 C 0.548034160 0.388997550 0.463138550 C23 C 0.541086900 0.349122470 0.562633400 H1 H 0.685526160 0.492702860 0.537407600 H2 H 0.737389100 0.372578720 0.428919100 H3 H 0.690760100 0.705615900 0.528245280 H4 H 0.637359920 0.401033240 0.676466310 H5 H 0.780761010 0.237861530 0.275534380 H6 H 0.682551600 0.939182630 0.484736850 H7 H 0.570119510 0.297709590 0.796821440 H8 H 0.577585450 0.478152820 0.279611490 H9 H 0.623484870 0.357224250 0.156879850 H10 H 0.576855190 0.690261250 0.256204400 H11 H 0.523455270 0.385679440 0.404426270 H12 H 0.688232270 0.225388890 0.054547000 H13 H 0.590022160 0.926710960 0.263750950 H14 H 0.477590410 0.285239140 0.575834540 O1 O 0.766763390 0.152077460 0.088724940 O2 O 0.637768150 1.073216840 0.363507490 O3 O 0.490098710 0.230673460 0.773404280 N1 N 0.752758950 0.251378070 0.240288630 N2 N 0.660899580 0.907382920 0.435962810 N3 N 0.555728500 0.307392980 0.727889970 N4 N 0.702925470 0.244660630 0.121271090 N5 N 0.611066260 0.900665540 0.316944710 N6 N 0.505895080 0.300675330 0.608871910 #END data_T2_00960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.6739 _cell_length_b 14.3447 _cell_length_c 39.0508 _cell_angle_alpha 67.0586 _cell_angle_beta 141.8083 _cell_angle_gamma 76.8634 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124693530 0.274661950 0.441743560 C2 C 0.398902420 0.039554770 0.564949250 C3 C 0.841288470 -0.250115880 0.709650060 C4 C 1.032168700 -0.430594310 0.805578700 C5 C 1.494239980 -0.811365770 1.003910220 C6 C -0.386836560 0.516943450 0.269526670 C7 C -0.605288130 0.628761860 0.165765700 C8 C -1.075404950 0.849879880 0.013173050 C9 C -1.833215490 1.210277320 -0.247147420 C10 C 0.055948090 0.400413450 0.431391030 C11 C 0.209986490 0.414138610 0.463799670 C12 C 0.112489850 0.537114150 0.447424270 C13 C 0.042408150 0.716365150 0.438514490 C14 C -0.322902050 0.469039870 0.354924760 C15 C 0.155364680 0.145316460 0.517710860 C16 C 0.345901170 -0.034983220 0.613561210 C17 C 0.788065100 -0.324586910 0.758230600 C18 C -0.630375990 0.622705750 0.222287920 C19 C -1.100679840 0.843896230 0.069676150 C20 C -1.319509740 0.955887640 -0.034175400 C21 C -0.187590980 0.506175610 0.384152460 C22 C -0.285403290 0.629272140 0.367710340 C23 C -0.131613310 0.643121450 0.400076240 H1 H 0.313869310 0.192504160 0.478439310 H2 H 1.029376320 -0.331786900 0.746132950 H3 H -0.417187170 0.547076080 0.202253730 H4 H 0.398101360 0.332436330 0.500293140 H5 H 1.713606890 -0.865117300 1.021405060 H6 H -1.332704720 0.985721820 -0.123948330 H7 H 0.384524430 0.533476220 0.503811540 H8 H -0.512058470 0.551181170 0.318236430 H9 H 0.157819340 0.046705120 0.577079960 H10 H -1.288749040 0.925570200 0.033199830 H11 H -0.473461280 0.710931140 0.331238530 H12 H 1.005606950 -0.557652940 0.884076350 H13 H -2.040712070 1.293192160 -0.261279830 H14 H -0.323485580 0.840946600 0.366479120 O1 O 1.816812410 -1.050910770 1.126509200 O2 O -2.184337830 1.380067400 -0.377845060 O3 O 0.071182990 0.786037010 0.446696270 N1 N 1.456011450 -0.724180140 0.953899860 N2 N -1.393439160 1.007040350 -0.117437230 N3 N 0.212687690 0.584101030 0.469705990 N4 N 1.074701950 -0.558587960 0.879938300 N5 N -1.774748050 1.172631520 -0.191398520 N6 N -0.168620900 0.749692220 0.395744880 #END data_T2_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 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.4332 _cell_length_b 9.8486 _cell_length_c 24.3903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305056200 0.432487840 0.058694570 C2 C 0.327129600 0.333016350 0.015447280 C3 C 0.301855150 0.306419440 -0.035061140 C4 C 0.328675390 0.212048370 -0.068784790 C5 C 0.355424060 0.067439900 -0.138352270 C6 C 0.297554880 0.350101540 0.111371130 C7 C 0.247403210 0.337856730 0.141537380 C8 C 0.249344130 0.257854150 0.188508520 C9 C 0.230179970 0.139782850 0.267866280 C10 C 0.353876020 0.531930250 0.069697260 C11 C 0.351088140 0.672568470 0.064800430 C12 C 0.400404920 0.745483770 0.076695130 C13 C 0.468678170 0.909634790 0.091313010 C14 C 0.397749360 0.311946650 0.088574530 C15 C 0.377564060 0.267429980 0.031705070 C16 C 0.404445570 0.173007790 -0.001990750 C17 C 0.379227110 0.146309540 -0.052489240 C18 C 0.347989620 0.284514540 0.127629030 C19 C 0.349994690 0.204443550 0.174608010 C20 C 0.299895870 0.192114830 0.204804170 C21 C 0.404310840 0.466343340 0.085955120 C22 C 0.453679000 0.539155880 0.097870970 C23 C 0.450956550 0.679745150 0.092990660 H1 H 0.265881330 0.483428440 0.046065080 H2 H 0.262907010 0.357085630 -0.047616500 H3 H 0.208453770 0.388514110 0.128979870 H4 H 0.312137110 0.723215440 0.052240570 H5 H 0.281774520 0.188530400 -0.144071650 H6 H 0.167114860 0.254772260 0.227825350 H7 H 0.385460890 0.959555950 0.066178260 H8 H 0.436923720 0.260999650 0.101201250 H9 H 0.443399390 0.122367780 0.010565580 H10 H 0.388947260 0.153794890 0.187162250 H11 H 0.492629920 0.488496710 0.110423180 H12 H 0.428395160 -0.002139430 -0.096807960 H13 H 0.313735710 0.064104420 0.275090060 H14 H 0.532081270 0.768886200 0.113443160 O1 O 0.356237520 0.005734140 -0.181269220 O2 O 0.205641620 0.092751910 0.307196330 O3 O 0.492425770 1.018433840 0.094876760 N1 N 0.315366910 0.162582140 -0.120626870 N2 N 0.208113730 0.224527740 0.227236120 N3 N 0.412345110 0.883771480 0.076051160 N4 N 0.394332780 0.059892870 -0.095171900 N5 N 0.287079530 0.121837640 0.252690950 N6 N 0.491311070 0.781081630 0.101505960 #END data_T2_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 20.6222 _cell_length_b 13.9978 _cell_length_c 44.5581 _cell_angle_alpha 90.0 _cell_angle_beta 31.3297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192884690 0.734495800 0.853109610 C2 C 0.159884030 0.828407540 0.850499870 C3 C 0.217211650 0.864964410 0.802274510 C4 C 0.173428690 0.951921440 0.808741190 C5 C 0.136785410 1.090420560 0.796792710 C6 C 0.223281700 0.760346370 0.873636640 C7 C 0.333939940 0.739672080 0.844866420 C8 C 0.343489980 0.769376300 0.870796740 C9 C 0.405265550 0.802201000 0.894771560 C10 C 0.072442270 0.676022380 0.901748550 C11 C 0.056254490 0.584461950 0.896610590 C12 C -0.061073160 0.543266960 0.946176890 C13 C -0.233463890 0.445243580 1.013773340 C14 C 0.012968870 0.824132810 0.950431710 C15 C 0.061991580 0.877178950 0.903452970 C16 C 0.018085410 0.964172170 0.909988100 C17 C 0.075308620 1.000806240 0.861817400 C18 C 0.125388750 0.809118220 0.926590050 C19 C 0.134811620 0.838881030 0.952581100 C20 C 0.245369950 0.818261370 0.923873010 C21 C -0.025450870 0.724794210 0.954702000 C22 C -0.142872540 0.683670390 1.004324650 C23 C -0.159193090 0.592151610 0.999253000 H1 H 0.268922960 0.696615650 0.811977740 H2 H 0.292806700 0.827289430 0.761381180 H3 H 0.409539070 0.702003710 0.803970880 H4 H 0.131858680 0.546801250 0.855712420 H5 H 0.276216860 0.993238110 0.728692320 H6 H 0.522005870 0.729363560 0.818395120 H7 H -0.062750760 0.402586140 0.927335620 H8 H -0.063067390 0.862018450 0.991561720 H9 H -0.057525940 1.001830810 0.950886910 H10 H 0.059204290 0.876546140 0.993477740 H11 H -0.218474740 0.721343050 1.045218790 H12 H -0.008371310 1.135024290 0.882634950 H13 H 0.237416980 0.871147960 0.972338450 H14 H -0.347338360 0.544371590 1.081278640 O1 O 0.143642040 1.153406370 0.775539220 O2 O 0.466463340 0.806814420 0.893361430 O3 O -0.301577560 0.377620850 1.036445030 N1 N 0.208547410 1.007538770 0.770421660 N2 N 0.438461980 0.760726500 0.854324350 N3 N -0.108496710 0.455053550 0.956229050 N4 N 0.055275930 1.083900720 0.853330960 N5 N 0.285190840 0.837089030 0.937233520 N6 N -0.261768260 0.531415990 1.039138350 #END data_T2_00963 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.1607 _cell_length_b 31.7811 _cell_length_c 15.1925 _cell_angle_alpha 90.0 _cell_angle_beta 69.6091 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367742980 0.645817950 0.112218020 C2 C 0.455391480 0.622819920 0.022481650 C3 C 0.596592140 0.629945640 -0.028713740 C4 C 0.657632080 0.605615400 -0.108743600 C5 C 0.805286560 0.574450410 -0.243874890 C6 C 0.242188380 0.664607400 0.092506900 C7 C 0.204081730 0.706880780 0.100193490 C8 C 0.085766910 0.717703780 0.079068840 C9 C -0.097585920 0.751412960 0.052662040 C10 C 0.308088250 0.611749470 0.186618720 C11 C 0.325441760 0.609568250 0.273421040 C12 C 0.262612050 0.575924490 0.331426770 C13 C 0.181668840 0.527564840 0.451059440 C14 C 0.225077060 0.589849850 0.060954060 C15 C 0.377766620 0.592367620 -0.005410930 C16 C 0.438693130 0.568001570 -0.085451220 C17 C 0.579826830 0.575092280 -0.136701050 C18 C 0.164563040 0.634154930 0.064614000 C19 C 0.046181300 0.644936030 0.043455270 C20 C 0.007961400 0.687180670 0.051111150 C21 C 0.230462960 0.581296930 0.158725860 C22 C 0.167542040 0.547623940 0.216683090 C23 C 0.184806920 0.545401430 0.303469460 H1 H 0.428040970 0.669471520 0.133880490 H2 H 0.656539150 0.653462100 -0.007162920 H3 H 0.264034710 0.730397840 0.121737210 H4 H 0.385401400 0.633086180 0.294956450 H5 H 0.875120590 0.622380510 -0.175405800 H6 H 0.048530560 0.784389440 0.096083970 H7 H 0.304218060 0.579453380 0.460798710 H8 H 0.164786010 0.566196160 0.039285700 H9 H 0.378740300 0.544480770 -0.106984220 H10 H -0.013765730 0.621415830 0.021915300 H11 H 0.107600940 0.524104680 0.195134960 H12 H 0.649453720 0.533851010 -0.256494090 H13 H -0.177138870 0.695859970 0.014997630 H14 H 0.078548460 0.490924310 0.379711230 O1 O 0.908309560 0.565667890 -0.310779200 O2 O -0.177371300 0.778454980 0.045815660 O3 O 0.158473080 0.509282840 0.524836990 N1 N 0.792951010 0.604519670 -0.174556960 N2 N 0.019781860 0.756061440 0.079377580 N3 N 0.258910190 0.564375570 0.420536640 N4 N 0.671412920 0.556840100 -0.218228690 N5 N -0.101755860 0.708381920 0.035705240 N6 N 0.137372450 0.516695900 0.376864440 #END data_T2_00964 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 9.7953 _cell_length_b 31.5847 _cell_length_c 17.4586 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160195330 0.138559060 0.428618350 C2 C 0.122233960 0.113127860 0.500077850 C3 C 0.032260980 0.125900660 0.557286110 C4 C 0.011219250 0.098079980 0.617924820 C5 C -0.057693110 0.064460140 0.728355540 C6 C 0.315712000 0.142925040 0.429809220 C7 C 0.388468970 0.180759990 0.427928650 C8 C 0.530190650 0.178005510 0.429456620 C9 C 0.761653290 0.190645420 0.430786460 C10 C 0.126504400 0.110231750 0.360111000 C11 C 0.040124670 0.120569910 0.299642340 C12 C 0.022662020 0.090311110 0.242572560 C13 C -0.039670180 0.052188220 0.135757550 C14 C 0.282848970 0.066334520 0.434688060 C15 C 0.188969990 0.073830430 0.503380240 C16 C 0.168010800 0.045964410 0.564003780 C17 C 0.078110330 0.058691170 0.621234880 C18 C 0.382448570 0.103627370 0.433111730 C19 C 0.524220060 0.100822870 0.434646530 C20 C 0.597082190 0.138616670 0.432766840 C21 C 0.193240820 0.070934010 0.363413470 C22 C 0.175875280 0.040633300 0.306360210 C23 C 0.089552950 0.050922370 0.245882560 H1 H 0.108357470 0.169082960 0.426055780 H2 H -0.019285790 0.156249250 0.554728190 H3 H 0.336922560 0.211108790 0.425376770 H4 H -0.011420920 0.150919060 0.297097500 H5 H -0.131107140 0.124791500 0.698483070 H6 H 0.619006200 0.240314220 0.426049800 H7 H -0.114623330 0.113554050 0.155967170 H8 H 0.334684560 0.035810380 0.437255770 H9 H 0.219545050 0.015613390 0.566547210 H10 H 0.575754720 0.070472080 0.437195870 H11 H 0.227411460 0.010282900 0.308916400 H12 H 0.062904390 0.010547840 0.708083840 H13 H 0.813018760 0.126070610 0.435648840 H14 H 0.079390700 -0.000689340 0.165567100 O1 O -0.114218740 0.056769970 0.788424950 O2 O 0.871005310 0.208501080 0.430592500 O3 O -0.092580240 0.042008390 0.075863780 N1 N -0.069835470 0.100679760 0.683139690 N2 N 0.631809970 0.208738310 0.428320640 N3 N -0.054379260 0.090174550 0.175678560 N4 N 0.034653760 0.039151260 0.688310240 N5 N 0.736299360 0.147209830 0.433491700 N6 N 0.050109930 0.028645950 0.180849490 #END data_T2_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 33.6597 _cell_length_b 15.5463 _cell_length_c 11.5917 _cell_angle_alpha 90.0 _cell_angle_beta 133.3452 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417232800 0.802426430 0.610021270 C2 C 0.410035210 0.705213660 0.609274010 C3 C 0.448199490 0.648634480 0.731844460 C4 C 0.433822960 0.562134930 0.708062170 C5 C 0.430234290 0.415545200 0.728057330 C6 C 0.408439290 0.821801950 0.464453330 C7 C 0.445265070 0.863270340 0.465221140 C8 C 0.429545900 0.874847340 0.319607540 C9 C 0.423476780 0.909269570 0.114766210 C10 C 0.369286890 0.843888010 0.578263950 C11 C 0.373192130 0.903899630 0.674760450 C12 C 0.324545450 0.934018130 0.624906660 C13 C 0.257705580 1.002656150 0.596802810 C14 C 0.323741490 0.749226650 0.349613010 C15 C 0.359166470 0.676267760 0.467585540 C16 C 0.344725710 0.589754460 0.443631370 C17 C 0.382835940 0.533121710 0.566044370 C18 C 0.357570250 0.792855800 0.322763890 C19 C 0.341790220 0.804389520 0.177005140 C20 C 0.378558860 0.845834000 0.177589250 C21 C 0.318417770 0.814941830 0.436574540 C22 C 0.269717910 0.845019200 0.386545900 C23 C 0.273558520 0.905005020 0.482889160 H1 H 0.456745380 0.824907190 0.720078060 H2 H 0.487483090 0.670995510 0.841274200 H3 H 0.484550470 0.885625500 0.574651870 H4 H 0.412479730 0.926248120 0.784192090 H5 H 0.499126830 0.488064410 0.913037060 H6 H 0.492937940 0.940078150 0.351566190 H7 H 0.341177340 1.025553040 0.792885860 H8 H 0.284230190 0.726740290 0.239558770 H9 H 0.305436620 0.567404610 0.334207160 H10 H 0.302502920 0.782033940 0.067581860 H11 H 0.230432720 0.822657230 0.277122880 H12 H 0.351243680 0.403914010 0.501127370 H13 H 0.345054320 0.855929660 -0.060344690 H14 H 0.193294060 0.941404000 0.380974090 O1 O 0.442330770 0.342604560 0.778312820 O2 O 0.434199230 0.936303820 0.040856110 O3 O 0.234872760 1.048559840 0.620509830 N1 N 0.461471090 0.489967470 0.803322070 N2 N 0.455685320 0.912763700 0.278132280 N3 N 0.313731250 0.992735360 0.690909140 N4 N 0.381825250 0.444646540 0.581478850 N5 N 0.376039610 0.867442280 0.056288970 N6 N 0.234085390 0.947413970 0.469065810 #END data_T2_00966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1123 _cell_length_b 14.7696 _cell_length_c 26.6554 _cell_angle_alpha 90.0 _cell_angle_beta 124.3756 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355687830 1.063093010 0.047221520 C2 C 0.389098770 0.970939970 0.045546440 C3 C 0.380494580 0.931295170 -0.005182540 C4 C 0.415519590 0.846674560 0.002688630 C5 C 0.461100060 0.710120660 -0.008373710 C6 C 0.303172180 1.045496310 0.070986900 C7 C 0.222293270 1.068546110 0.041650620 C8 C 0.185032920 1.046642540 0.070923440 C9 C 0.097215070 1.025846510 0.099360800 C10 C 0.427889100 1.118152330 0.096442360 C11 C 0.451896510 1.202275950 0.088504240 C12 C 0.519550820 1.241456640 0.139178240 C13 C 0.625365190 1.333394160 0.207112660 C14 C 0.433319220 0.983106310 0.151497080 C15 C 0.431338110 0.927419300 0.102282940 C16 C 0.466415050 0.842768110 0.110226970 C17 C 0.457857170 0.803052700 0.059557030 C18 C 0.345411690 1.001975250 0.127723710 C19 C 0.308214690 0.980017970 0.157061300 C20 C 0.227370370 1.003020420 0.127791890 C21 C 0.470128750 1.074631270 0.153179240 C22 C 0.537817280 1.113748290 0.203914260 C23 C 0.561888340 1.197834930 0.196046520 H1 H 0.322878590 1.096894740 0.003150930 H2 H 0.347878250 0.964914380 -0.048997910 H3 H 0.189674980 1.102158960 -0.002166940 H4 H 0.419275640 1.235881460 0.044684080 H5 H 0.394075830 0.799828890 -0.081740770 H6 H 0.060940710 1.088885190 0.016893340 H7 H 0.544467370 1.370427740 0.115534360 H8 H 0.466128220 0.949299200 0.195565810 H9 H 0.499042540 0.809164090 0.154047620 H10 H 0.340840210 0.946407730 0.200879790 H11 H 0.570440000 1.080130830 0.247730300 H12 H 0.516872050 0.673307410 0.083200750 H13 H 0.183736990 0.962365460 0.181835570 H14 H 0.667262630 1.243907070 0.280476290 O1 O 0.474581200 0.646755870 -0.030184920 O2 O 0.037033240 1.026421990 0.099367930 O3 O 0.672117700 1.396202270 0.228923710 N1 N 0.418472720 0.789160210 -0.037310980 N2 N 0.106859650 1.059527580 0.054945980 N3 N 0.559126000 1.322889840 0.147217150 N4 N 0.484607460 0.721019400 0.051522040 N5 N 0.172994180 0.991386200 0.143778860 N6 N 0.625260830 1.254748530 0.236050150 #END data_T2_00967 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 23.2501 _cell_length_b 23.2501 _cell_length_c 23.2501 _cell_angle_alpha 118.7932 _cell_angle_beta 118.7932 _cell_angle_gamma 118.7932 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.770622310 0.156006070 0.067865200 C2 C 0.906154980 0.235614030 0.144042070 C3 C 0.886413150 0.184688330 0.057783030 C4 C 1.025584620 0.273852330 0.150148710 C5 C 1.213048480 0.377227170 0.242618530 C6 C 0.731483900 0.091763480 0.077832060 C7 C 0.564832900 -0.080159140 -0.064120240 C8 C 0.557066090 -0.112007980 -0.027451750 C9 C 0.473351390 -0.231955650 -0.037768770 C10 C 0.867577520 0.311113250 0.199072800 C11 C 0.815400150 0.323661400 0.159080110 C12 C 0.922141260 0.476332230 0.297733600 C13 C 1.049767410 0.696936990 0.475641610 C14 C 1.053350010 0.405268760 0.385689330 C15 C 1.059987330 0.371238140 0.316970530 C16 C 1.199328810 0.460565880 0.409542550 C17 C 1.179774680 0.409791840 0.323479250 C18 C 0.885317160 0.227388290 0.250761530 C19 C 0.877752000 0.195721370 0.287643000 C20 C 0.711256270 0.023931430 0.145878930 C21 C 1.021411040 0.446738380 0.372002520 C22 C 1.128317270 0.599540080 0.510841220 C23 C 1.076331000 0.612271480 0.471063770 H1 H 0.651135630 0.050660610 -0.066456270 H2 H 0.767610080 0.079954560 -0.075765140 H3 H 0.446031060 -0.184896660 -0.197671050 H4 H 0.696599260 0.218918940 0.025525880 H5 H 0.964003010 0.171927630 -0.010083450 H6 H 0.286806550 -0.385776020 -0.266775450 H7 H 0.814534470 0.464633300 0.203254310 H8 H 1.172839820 0.510613470 0.520009810 H9 H 1.318138400 0.565319760 0.543102770 H10 H 0.996562760 0.300471510 0.421200600 H11 H 1.247128660 0.704285030 0.644395440 H12 H 1.411217240 0.566207590 0.492645850 H13 H 0.734019810 0.008504210 0.235954360 H14 H 1.261746910 0.858911800 0.705983180 O1 O 1.273998130 0.396779460 0.245824300 O2 O 0.384543480 -0.335721630 -0.091319430 O3 O 1.077689880 0.781241410 0.526035900 N1 N 1.049375710 0.257189840 0.104972120 N2 N 0.415938770 -0.264484400 -0.135138250 N3 N 0.909534650 0.530946630 0.304506600 N4 N 1.290232960 0.469538300 0.375728350 N5 N 0.656796150 -0.052136260 0.135617850 N6 N 1.150392470 0.743295340 0.575263150 #END data_T2_00968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9493 _cell_length_b 43.8204 _cell_length_c 20.771 _cell_angle_alpha 90.0 _cell_angle_beta 154.4639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772681440 0.633079160 0.260837640 C2 C 0.847562260 0.648555060 0.357377670 C3 C 0.669729140 0.646752210 0.336434870 C4 C 0.778049860 0.662549350 0.436870870 C5 C 0.852995860 0.684026470 0.569227060 C6 C 0.761721580 0.658548590 0.205787740 C7 C 0.511670050 0.665154220 0.057344600 C8 C 0.547778340 0.689359220 0.030257890 C9 C 0.489471200 0.726349100 -0.072728060 C10 C 1.056981870 0.613539390 0.367038750 C11 C 1.055216340 0.582297640 0.354216770 C12 C 1.339669760 0.568645840 0.462789460 C13 C 1.739709000 0.535767450 0.610180320 C14 C 1.281858080 0.664386280 0.476794400 C15 C 1.124605950 0.665589270 0.474879930 C16 C 1.233272770 0.681402090 0.575450220 C17 C 1.055737710 0.679623150 0.554646360 C18 C 1.038766790 0.675582950 0.323290660 C19 C 1.075219560 0.699804490 0.296362580 C20 C 0.825466260 0.706433140 0.148033380 C21 C 1.334027530 0.630573740 0.484541910 C22 C 1.618762360 0.616947750 0.593233160 C23 C 1.617357120 0.585719590 0.580564730 H1 H 0.557486930 0.619848430 0.169569250 H2 H 0.455783240 0.633593780 0.245692450 H3 H 0.297714590 0.651997380 -0.033398680 H4 H 0.841249060 0.569142710 0.263472030 H5 H 0.465021110 0.656283140 0.381495470 H6 H 0.132225710 0.695027520 -0.206215150 H7 H 1.276812060 0.520551610 0.419000920 H8 H 1.497047020 0.677617990 0.568064160 H9 H 1.447253280 0.694555040 0.666204250 H10 H 1.289190630 0.712958990 0.387115700 H11 H 1.832721700 0.630104230 0.683984540 H12 H 1.270429050 0.705804220 0.723092540 H13 H 0.937635750 0.744548310 0.135381470 H14 H 2.082219540 0.570072840 0.760596380 O1 O 0.817709990 0.691172430 0.609799090 O2 O 0.380620210 0.742058210 -0.162118660 O3 O 1.883958830 0.512895700 0.659069750 N1 N 0.661166210 0.665617840 0.448457290 N2 N 0.349857450 0.701861640 -0.101279770 N3 N 1.420465660 0.538662020 0.483508620 N4 N 1.094937020 0.692288480 0.632432100 N5 N 0.783627560 0.728532430 0.082694970 N6 N 1.854236680 0.565332770 0.667483800 #END data_T2_00969 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.8966 _cell_length_b 14.3296 _cell_length_c 11.7438 _cell_angle_alpha 90.0 _cell_angle_beta 84.8975 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342763510 1.178470570 0.483477530 C2 C 0.322661190 1.091204440 0.485000630 C3 C 0.302318700 1.068537710 0.404907260 C4 C 0.286062850 0.985583210 0.421475770 C5 C 0.254270380 0.858808590 0.409863140 C6 C 0.334934160 1.227150110 0.598280160 C7 C 0.324909400 1.318819920 0.613463720 C8 C 0.318977290 1.350227310 0.725329510 C9 C 0.306241980 1.434511350 0.889583550 C10 C 0.375679660 1.143711820 0.484758200 C11 C 0.399912150 1.165191890 0.404462900 C12 C 0.428244480 1.126386640 0.420820880 C13 C 0.478746750 1.081082260 0.408803490 C14 C 0.350046850 1.071221980 0.655466060 C15 C 0.326624120 1.032850450 0.578579800 C16 C 0.310379750 0.949837780 0.595259670 C17 C 0.290034990 0.927093510 0.515272440 C18 C 0.338897070 1.168795780 0.691859990 C19 C 0.332970500 1.200118600 0.803818030 C20 C 0.322949360 1.291737620 0.819126560 C21 C 0.379642600 1.085357350 0.578337980 C22 C 0.407973170 1.046491390 0.594816310 C23 C 0.432216640 1.067897060 0.514617330 H1 H 0.339684450 1.223795090 0.410789960 H2 H 0.299261390 1.113604250 0.332631610 H3 H 0.321849750 1.363884490 0.541188380 H4 H 0.396849760 1.210254490 0.332188140 H5 H 0.256295820 0.966109970 0.287324550 H6 H 0.303879030 1.493170040 0.726509390 H7 H 0.461802290 1.169589440 0.286345080 H8 H 0.353124120 1.025894330 0.728152390 H9 H 0.313443530 0.904769260 0.667527630 H10 H 0.336031990 1.155048190 0.876086370 H11 H 0.411031940 1.001419330 0.667085700 H12 H 0.267816580 0.796465860 0.559373260 H13 H 0.315400380 1.323527020 0.998558750 H14 H 0.473323200 0.999946850 0.558395360 O1 O 0.235616820 0.804949270 0.377551370 O2 O 0.298117820 1.497210920 0.954391380 O3 O 0.505537770 1.072200260 0.376257740 N1 N 0.264407200 0.942706970 0.359527650 N2 N 0.308911610 1.435707410 0.770335250 N3 N 0.456632020 1.133060060 0.358633690 N4 N 0.270612020 0.851341360 0.506045570 N5 N 0.315116230 1.344341660 0.916853310 N6 N 0.462836730 1.041694090 0.505151700 #END data_T2_00970 loop_ _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 7.4071 _cell_length_b 24.023 _cell_length_c 35.0755 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424183130 0.892722080 0.424949160 C2 C 0.344773230 0.861198270 0.458927860 C3 C 0.442781700 0.834704240 0.487507480 C4 C 0.344994130 0.808198890 0.516092800 C5 C 0.250000610 0.759272990 0.568845590 C6 C 0.344773700 0.865526700 0.389258570 C7 C 0.442782960 0.842665060 0.359243670 C8 C 0.344992950 0.819799440 0.329220550 C9 C 0.249999450 0.777599200 0.273809770 C10 C 0.344773840 0.951448770 0.426662690 C11 C 0.442782130 1.000832170 0.428114660 C12 C 0.344992900 1.050227960 0.429569410 C13 C 0.250000140 1.141392230 0.432256140 C14 C 0.075816690 0.892722010 0.424949260 C15 C 0.155226690 0.861198310 0.458927860 C16 C 0.057218790 0.834704260 0.487507560 C17 C 0.155006940 0.808198950 0.516092830 C18 C 0.155225950 0.865526660 0.389258550 C19 C 0.057216010 0.842665020 0.359243810 C20 C 0.155005360 0.819799360 0.329220530 C21 C 0.155225940 0.951448790 0.426662720 C22 C 0.057217330 1.000832040 0.428114740 C23 C 0.155006110 1.050228050 0.429569430 H1 H 0.571412080 0.892720620 0.424950040 H2 H 0.589170120 0.834710340 0.487507510 H3 H 0.589171380 0.842667150 0.359244930 H4 H 0.589170680 1.000829480 0.428117230 H5 H 0.525520830 0.770550310 0.556686690 H6 H 0.525519910 0.787333300 0.286578930 H7 H 0.525520160 1.120379040 0.431645260 H8 H -0.071412270 0.892720610 0.424950150 H9 H -0.089169620 0.834710290 0.487507830 H10 H -0.089172410 0.842667100 0.359245270 H11 H -0.089171210 1.000829350 0.428117310 H12 H -0.025519720 0.770550350 0.556686790 H13 H -0.025520920 0.787334280 0.286578400 H14 H -0.025520800 1.120379140 0.431644520 O1 O 0.250000510 0.732254610 0.597977470 O2 O 0.249999030 0.754304120 0.243206820 O3 O 0.249999850 1.191735610 0.433746600 N1 N 0.398388080 0.778450420 0.548174770 N2 N 0.398386980 0.794141740 0.295522310 N3 N 0.398387460 1.105666860 0.431202440 N4 N 0.101612810 0.778450570 0.548174800 N5 N 0.101611580 0.794141520 0.295522410 N6 N 0.101611780 1.105666810 0.431202600 #END data_T2_00971 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0144 _cell_length_b 15.0806 _cell_length_c 30.7118 _cell_angle_alpha 90.0 _cell_angle_beta 148.6459 _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 0.825794400 0.520624970 0.204607410 C2 C 0.991497960 0.452001380 0.235629050 C3 C 1.160379840 0.468435360 0.255802970 C4 C 1.294247610 0.396773940 0.283030820 C5 C 1.556581180 0.302971260 0.330188010 C6 C 0.578852470 0.485630930 0.121098960 C7 C 0.400678140 0.530344330 0.044941200 C8 C 0.187411470 0.486971250 -0.024179260 C9 C -0.190894930 0.445382260 -0.154827990 C10 C 0.864414210 0.517069680 0.265687890 C11 C 0.926445690 0.588209440 0.311131950 C12 C 0.953462590 0.571267770 0.363647400 C13 C 1.018634350 0.578458750 0.457492200 C14 C 0.763450890 0.363898710 0.217159870 C15 C 0.957576560 0.366726530 0.242458850 C16 C 1.091379630 0.294974850 0.269695740 C17 C 1.260247510 0.311300850 0.289876550 C18 C 0.544930730 0.400355490 0.127928710 C19 C 0.331677580 0.356881960 0.058834190 C20 C 0.153410860 0.401497910 -0.017333750 C21 C 0.830492770 0.431794190 0.272517770 C22 C 0.857445020 0.414748020 0.325024670 C23 C 0.919462560 0.485794890 0.370493150 H1 H 0.852146800 0.586860430 0.199302570 H2 H 1.186582140 0.534297280 0.250534050 H3 H 0.426884960 0.596203460 0.039670610 H4 H 0.952656930 0.654065360 0.305859130 H5 H 1.541505640 0.438695160 0.310180600 H6 H -0.058319410 0.569076590 -0.133850670 H7 H 1.049051360 0.690900260 0.426736850 H8 H 0.737107000 0.297660850 0.222465040 H9 H 1.065187790 0.229119600 0.274976550 H10 H 0.305490050 0.291023940 0.064113340 H11 H 0.831260620 0.348886770 0.330301210 H12 H 1.442891580 0.190788120 0.330035960 H13 H -0.156936690 0.321170240 -0.113995520 H14 H 0.950432210 0.442993450 0.446590820 O1 O 1.710838780 0.274770830 0.354339740 O2 O -0.390433090 0.446022450 -0.228863540 O3 O 1.064052160 0.606026720 0.507437220 N1 N 1.473686170 0.389742510 0.307710080 N2 N -0.022757960 0.511694150 -0.107633070 N3 N 1.012983540 0.625651520 0.416709590 N4 N 1.420575300 0.256226680 0.318403690 N5 N -0.075868670 0.378178030 -0.096939660 N6 N 0.959873240 0.492135330 0.427403280 #END data_T2_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 27.811 _cell_length_b 42.6629 _cell_length_c 9.7492 _cell_angle_alpha 90.0 _cell_angle_beta 137.7492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329746460 1.084075870 0.002273070 C2 C 0.333607840 1.082424310 -0.146136230 C3 C 0.390785760 1.070994120 -0.101886640 C4 C 0.383882270 1.071485400 -0.258530300 C5 C 0.399127170 1.067192950 -0.459916040 C6 C 0.315045140 1.118401980 0.006727940 C7 C 0.356616890 1.137233370 0.179544560 C8 C 0.334097880 1.167991170 0.151493440 C9 C 0.320519450 1.219553020 0.187431520 C10 C 0.262601120 1.065901240 -0.098196790 C11 C 0.260080250 1.040579970 -0.013641100 C12 C 0.193460050 1.027172890 -0.129979890 C13 C 0.098489470 0.997223500 -0.256990310 C14 C 0.215714360 1.105284760 -0.355145510 C15 C 0.271562800 1.093964080 -0.340607960 C16 C 0.264577940 1.094467540 -0.497468190 C17 C 0.321692970 1.083051980 -0.453454200 C18 C 0.252999750 1.129941860 -0.187744980 C19 C 0.230407810 1.160707030 -0.216041290 C20 C 0.271908550 1.179557850 -0.043430710 C21 C 0.200555650 1.077441080 -0.292669970 C22 C 0.133871910 1.064053550 -0.409224560 C23 C 0.131270870 1.038739440 -0.324903360 H1 H 0.377940710 1.075112500 0.153326060 H2 H 0.438699350 1.062079550 0.048303910 H3 H 0.404533590 1.128319630 0.329733410 H4 H 0.308000660 1.031667300 0.136546220 H5 H 0.478633230 1.052741170 -0.153283550 H6 H 0.406663590 1.192226110 0.439367310 H7 H 0.203401730 0.988681320 0.032481330 H8 H 0.167522530 1.114248250 -0.506201690 H9 H 0.216655840 1.103377410 -0.647662530 H10 H 0.182488770 1.169617720 -0.366237240 H11 H 0.085956450 1.072965460 -0.559421870 H12 H 0.298258950 1.086289020 -0.718642600 H13 H 0.226288420 1.225773970 -0.125990830 H14 H 0.023027100 1.022229630 -0.532876280 O1 O 0.424717270 1.061628730 -0.517306480 O2 O 0.330185010 1.244831740 0.261103770 O3 O 0.063216690 0.977487320 -0.273323550 N1 N 0.429537240 1.062104770 -0.266952590 N2 N 0.362223470 1.192578410 0.287400740 N3 N 0.172093230 1.002192850 -0.093165700 N4 N 0.332392540 1.080172690 -0.571439380 N5 N 0.265078990 1.210646420 -0.017086240 N6 N 0.074948570 1.020260790 -0.397653130 #END data_T2_00973 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.8757 _cell_length_b 22.3307 _cell_length_c 18.2122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249166290 0.311618990 0.536834280 C2 C 0.339555400 0.358506330 0.553435210 C3 C 0.447496610 0.360100290 0.523735700 C4 C 0.517509870 0.406664380 0.545895150 C5 C 0.663301690 0.472964390 0.564163010 C6 C 0.215318930 0.284777650 0.610891680 C7 C 0.218784930 0.224360920 0.629521550 C8 C 0.184287540 0.208901960 0.700017490 C9 C 0.137189900 0.160737660 0.807483820 C10 C 0.146435200 0.346288560 0.509261250 C11 C 0.092010420 0.337609650 0.442423850 C12 C -0.000384030 0.373904000 0.427429300 C13 C -0.154331570 0.421257570 0.377113760 C14 C 0.181635780 0.391625500 0.629095990 C15 C 0.302811760 0.402037920 0.603634870 C16 C 0.372755450 0.448649410 0.625848510 C17 C 0.480680830 0.450297210 0.596211500 C18 C 0.178575180 0.328309490 0.661091750 C19 C 0.144043180 0.312911030 0.731635410 C20 C 0.147458580 0.252534790 0.750334100 C21 C 0.109691410 0.389820490 0.559461270 C22 C 0.017269090 0.426159170 0.544537260 C23 C -0.037213050 0.417536730 0.477745500 H1 H 0.277710300 0.277806710 0.497842400 H2 H 0.475864640 0.326482010 0.484961150 H3 H 0.247161220 0.190742980 0.590749110 H4 H 0.120396280 0.303991900 0.403654050 H5 H 0.678862850 0.399435100 0.492781710 H6 H 0.197195180 0.113590190 0.715539720 H7 H -0.069667770 0.352103880 0.321533890 H8 H 0.153099150 0.425438960 0.668088600 H9 H 0.344369280 0.482271000 0.664613110 H10 H 0.115665080 0.346532940 0.770402120 H11 H -0.011099820 0.459781120 0.583306860 H12 H 0.572043870 0.525988130 0.638719750 H13 H 0.090373660 0.240142820 0.861477660 H14 H -0.176488330 0.478656110 0.467472740 O1 O 0.753981710 0.497529820 0.560357830 O2 O 0.121330210 0.122090900 0.852932610 O3 O -0.229165330 0.435367340 0.335429390 N1 N 0.627713970 0.421456400 0.527558900 N2 N 0.177184190 0.154082040 0.735927300 N3 N -0.072455520 0.377170250 0.367391910 N4 N 0.570183990 0.489614380 0.606157040 N5 N 0.119654880 0.222240050 0.814525700 N6 N -0.129985050 0.445328410 0.445990200 #END data_T2_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,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 29.6264 _cell_length_b 14.8548 _cell_length_c 9.6387 _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 0.660785990 0.012486000 0.382370200 C2 C 0.629998320 -0.032106660 0.489645650 C3 C 0.634548630 -0.026326450 0.633083850 C4 C 0.602919360 -0.071954210 0.713306190 C5 C 0.560344520 -0.133738030 0.888974220 C6 C 0.678221260 -0.063379290 0.289394980 C7 C 0.723330980 -0.083911060 0.264424500 C8 C 0.732268500 -0.155849280 0.176189360 C9 C 0.764559650 -0.266177500 0.040955520 C10 C 0.630116380 0.070420360 0.291113660 C11 C 0.634766500 0.162398650 0.267634780 C12 C 0.603232850 0.202998520 0.180902930 C13 C 0.560829120 0.300369950 0.048450230 C14 C 0.596416140 -0.078959310 0.269842320 C15 C 0.594974630 -0.081862050 0.428418870 C16 C 0.563305760 -0.127535630 0.508540780 C17 C 0.567814220 -0.121825250 0.651937130 C18 C 0.643197370 -0.113135150 0.228167890 C19 C 0.652087320 -0.185121350 0.139880390 C20 C 0.697163380 -0.205720670 0.114820200 C21 C 0.595092430 0.020664570 0.229886570 C22 C 0.563523310 0.061188780 0.143091240 C23 C 0.568127780 0.153127620 0.119533940 H1 H 0.687990130 0.051131760 0.429931810 H2 H 0.661596170 0.012108220 0.680362500 H3 H 0.750378670 -0.045481070 0.311711440 H4 H 0.661814470 0.200823070 0.314931160 H5 H 0.617021320 -0.052920980 0.930409420 H6 H 0.803980670 -0.174163490 0.154035100 H7 H 0.617460890 0.344506220 0.160928750 H8 H 0.569211450 -0.117607910 0.222289100 H9 H 0.536254960 -0.165954080 0.461248380 H10 H 0.625036680 -0.223544390 0.092596090 H11 H 0.536473060 0.022759970 0.095815720 H12 H 0.515202100 -0.197567570 0.752414330 H13 H 0.702161610 -0.318809250 -0.023962990 H14 H 0.515642170 0.199859140 -0.017068910 O1 O 0.546526310 -0.154086720 1.002928840 O2 O 0.792084880 -0.313323680 -0.016800520 O3 O 0.547100710 0.367914590 -0.007730230 N1 N 0.597566250 -0.080339800 0.856040620 N2 N 0.772445400 -0.193756690 0.129846700 N3 N 0.597986850 0.291391350 0.136260400 N4 N 0.542729220 -0.158242330 0.760177160 N5 N 0.717608370 -0.271659690 0.033983830 N6 N 0.543149690 0.213488510 0.040397420 #END data_T2_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 10.5387 _cell_length_b 23.5342 _cell_length_c 12.4394 _cell_angle_alpha 90.0 _cell_angle_beta 111.9683 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840224140 0.884344060 0.896285760 C2 C 0.822046940 0.820592560 0.871273910 C3 C 0.923192300 0.779337480 0.913853000 C4 C 0.885994800 0.723388110 0.880876570 C5 C 0.877752870 0.626540420 0.852982830 C6 C 0.796226050 0.913734040 0.778248000 C7 C 0.875662220 0.950811130 0.742578120 C8 C 0.816742510 0.973215010 0.631341690 C9 C 0.768407540 1.020974450 0.459029880 C10 C 0.734055090 0.900842660 0.947426860 C11 C 0.761221200 0.927058390 1.054029330 C12 C 0.650022010 0.938593530 1.085103650 C13 C 0.505201210 0.966290520 1.175441560 C14 C 0.594059660 0.858221130 0.761867980 C15 C 0.688108510 0.806379150 0.798137100 C16 C 0.650743790 0.750425350 0.765082990 C17 C 0.751744970 0.709141620 0.807569790 C18 C 0.662286840 0.899520510 0.705110580 C19 C 0.603210930 0.921898590 0.593806560 C20 C 0.682492520 0.958968510 0.558034460 C21 C 0.600115740 0.886629080 0.874289530 C22 C 0.488771480 0.898146070 0.905258400 C23 C 0.515772450 0.924347100 1.011797070 H1 H 0.944261390 0.895382480 0.953093610 H2 H 1.026628810 0.790317190 0.970345490 H3 H 0.979102600 0.961787530 0.799066950 H4 H 0.864666180 0.938031060 1.110513630 H5 H 1.058870190 0.667881380 0.957274430 H6 H 0.958759290 1.028991190 0.596614310 H7 H 0.717802190 0.978913830 1.252492190 H8 H 0.490025460 0.847179160 0.705058800 H9 H 0.547296920 0.739450380 0.708607270 H10 H 0.499767840 0.910920380 0.537327230 H11 H 0.385332740 0.887164400 0.848774140 H12 H 0.669490970 0.626560630 0.744654640 H13 H 0.569378870 0.987671660 0.383994750 H14 H 0.328422370 0.937594180 1.039871120 O1 O 0.910269790 0.576991600 0.857820380 O2 O 0.778774600 1.051290650 0.384122570 O3 O 0.462297020 0.985510260 1.245578940 N1 N 0.959529030 0.672828000 0.906814290 N2 N 0.865893580 1.010598650 0.569451570 N3 N 0.640502800 0.963773380 1.182930780 N4 N 0.749819990 0.650573860 0.792303260 N5 N 0.656184790 0.988344270 0.454940100 N6 N 0.430793710 0.941518950 1.068419510 #END data_T2_00976 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.9526 _cell_length_b 13.7699 _cell_length_c 23.3184 _cell_angle_alpha 90.0 _cell_angle_beta 29.7795 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883591430 0.496356220 0.357545230 C2 C 1.031649450 0.468666800 0.308428180 C3 C 1.059200250 0.377881480 0.316577120 C4 C 1.201997650 0.367278940 0.265933950 C5 C 1.415217260 0.312704730 0.198154520 C6 C 0.797915620 0.583392780 0.436954530 C7 C 0.628883720 0.589095030 0.553209280 C8 C 0.575056510 0.675005240 0.610688320 C9 C 0.425400510 0.798547520 0.742442340 C10 C 0.961423120 0.534580740 0.255702650 C11 C 0.929928900 0.499213870 0.219524610 C12 C 1.013682540 0.544038610 0.124529430 C13 C 1.117952320 0.591750450 -0.025125550 C14 C 1.088616560 0.639039310 0.252934180 C15 C 1.143203700 0.546300910 0.251509190 C16 C 1.286116690 0.535799440 0.200796260 C17 C 1.313811350 0.445093490 0.208882560 C18 C 0.909470520 0.661027390 0.380035300 C19 C 0.855802770 0.747014540 0.437427130 C20 C 0.686870190 0.752820020 0.553637110 C21 C 1.072978290 0.612215340 0.198783220 C22 C 1.156846400 0.657132590 0.103743360 C23 C 1.125495970 0.621853010 0.067478120 H1 H 0.796944780 0.436052830 0.401756770 H2 H 0.973048610 0.317924860 0.360528320 H3 H 0.542734580 0.529135800 0.597163180 H4 H 0.843782080 0.439251730 0.263482100 H5 H 1.216806120 0.221404180 0.289937460 H6 H 0.310622840 0.666197960 0.788230910 H7 H 0.944680640 0.476860240 0.085514340 H8 H 1.175267960 0.699339370 0.208722850 H9 H 1.372274480 0.595757360 0.156829100 H10 H 0.941962940 0.806969920 0.393462680 H11 H 1.243008320 0.717085520 0.059782800 H12 H 1.541111610 0.447098120 0.124465220 H13 H 0.634926700 0.891893200 0.622758660 H14 H 1.268983520 0.702555730 -0.079956440 O1 O 1.502090870 0.261081180 0.176477000 O2 O 0.311875120 0.845292660 0.830948420 O3 O 1.144683010 0.596601790 -0.092029700 N1 N 1.266247130 0.288559470 0.258087300 N2 N 0.418621560 0.704608230 0.724188310 N3 N 1.011666180 0.527525180 0.066903420 N4 N 1.440909090 0.410112060 0.168968410 N5 N 0.593283720 0.826160710 0.635069690 N6 N 1.186328740 0.649077690 -0.022215590 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0856 _cell_length_b 9.8528 _cell_length_c 37.2469 _cell_angle_alpha 90.0 _cell_angle_beta 27.1119 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.021307250 0.277320460 0.549486400 C2 C 0.098425190 0.195508630 0.472984810 C3 C 0.114643140 0.183097140 0.423876590 C4 C 0.188671890 0.103708050 0.356653660 C5 C 0.300052040 -0.013598180 0.240499150 C6 C -0.031667520 0.177625620 0.613742140 C7 C -0.124865250 0.150156720 0.683016070 C8 C -0.160275010 0.055719590 0.734203200 C9 C -0.250865440 -0.089338660 0.836578500 C10 C 0.067500620 0.377378120 0.539702830 C11 C 0.057717400 0.517871350 0.546689090 C12 C 0.105747830 0.591436530 0.535566810 C13 C 0.169158140 0.756441420 0.522939830 C14 C 0.124153820 0.158191330 0.517276760 C15 C 0.154384060 0.130690520 0.455459620 C16 C 0.228471030 0.051248300 0.388227840 C17 C 0.244760900 0.038739300 0.339087670 C18 C 0.024291660 0.112806890 0.596216860 C19 C -0.011036040 0.018306410 0.647366810 C20 C -0.104186050 -0.009249660 0.716637280 C21 C 0.123459950 0.312559500 0.522177430 C22 C 0.171545810 0.386021580 0.511040170 C23 C 0.161836710 0.526468000 0.518000870 H1 H -0.022157220 0.327664770 0.563097180 H2 H 0.071427680 0.233169930 0.437411530 H3 H -0.168079690 0.200221370 0.696548440 H4 H 0.014503840 0.567926290 0.560218710 H5 H 0.199503860 0.100171450 0.290721280 H6 H -0.304863980 0.030841670 0.836436960 H7 H 0.079681830 0.805141980 0.549283110 H8 H 0.167620690 0.107841540 0.503662350 H9 H 0.271691030 0.001201710 0.374692540 H10 H 0.032184910 -0.031748190 0.633829020 H11 H 0.214767310 0.335957080 0.497500050 H12 H 0.362184940 -0.088264820 0.239772650 H13 H -0.142183730 -0.157592960 0.785489620 H14 H 0.242361440 0.616705350 0.498336150 O1 O 0.346072920 -0.060439390 0.181204950 O2 O -0.316382520 -0.151487050 0.897970530 O3 O 0.188701130 0.865502780 0.520803330 N1 N 0.223591890 0.070395210 0.296291770 N2 N -0.248184270 0.005530350 0.806741310 N3 N 0.111489730 0.729792530 0.538167600 N4 N 0.311207420 -0.031091140 0.268852290 N5 N -0.160568670 -0.095956780 0.779301660 N6 N 0.199105570 0.628305660 0.510727820 #END data_T2_00978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.9502 _cell_length_b 8.3673 _cell_length_c 18.7141 _cell_angle_alpha 93.4166 _cell_angle_beta 88.9965 _cell_angle_gamma 51.6018 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744031780 0.626121560 0.350151550 C2 C 0.798319950 0.498873700 0.277513140 C3 C 0.893694550 0.473610240 0.231222680 C4 C 0.930033230 0.351157020 0.167350790 C5 C 1.022860220 0.167618270 0.057132740 C6 C 0.594247360 0.780817540 0.346339810 C7 C 0.517983510 0.992693240 0.357926550 C8 C 0.382646730 1.107422840 0.351952340 C9 C 0.158649040 1.361600110 0.348595750 C10 C 0.767697600 0.480406900 0.405238070 C11 C 0.837323690 0.439621190 0.466332150 C12 C 0.847921930 0.301616970 0.509873120 C13 C 0.893266700 0.089342110 0.597898640 C14 C 0.638977980 0.453206110 0.318901200 C15 C 0.741159990 0.404790270 0.260509930 C16 C 0.777423730 0.282231860 0.196635720 C17 C 0.872740470 0.256854730 0.150308040 C18 C 0.537086930 0.686733700 0.329336410 C19 C 0.401711640 0.801312640 0.323339090 C20 C 0.325353570 1.013120840 0.334909440 C21 C 0.710537320 0.386322700 0.388234680 C22 C 0.721052200 0.248242090 0.431744880 C23 C 0.790629300 0.207314860 0.492830470 H1 H 0.788431970 0.699198960 0.363356330 H2 H 0.937844150 0.546261280 0.244361050 H3 H 0.562133910 1.065345880 0.371059420 H4 H 0.881474600 0.512276470 0.479458650 H5 H 1.077948700 0.335810540 0.105288690 H6 H 0.286760020 1.428902100 0.372131130 H7 H 0.959323230 0.264125200 0.600352570 H8 H 0.594581000 0.380126170 0.305691680 H9 H 0.733283740 0.209559200 0.183510240 H10 H 0.357572360 0.728641660 0.310208240 H11 H 0.676912730 0.175574500 0.418607800 H12 H 0.911776260 0.062295480 0.055857570 H13 H 0.120586240 1.155388020 0.322701590 H14 H 0.793148180 -0.009386630 0.550922250 O1 O 1.089942010 0.092300030 0.000972570 O2 O 0.050766450 1.528001250 0.351460980 O3 O 0.934146550 -0.001872210 0.651208160 N1 N 1.020014130 0.294704100 0.110299670 N2 N 0.279949530 1.317168260 0.359890100 N3 N 0.909016680 0.227707810 0.573375810 N4 N 0.930518240 0.147396330 0.083677580 N5 N 0.190453560 1.169860710 0.333267540 N6 N 0.819520920 0.080399620 0.546753340 #END data_T2_00979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.6214 _cell_length_b 12.5822 _cell_length_c 29.8206 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060529680 0.943893350 0.851967040 C2 C 0.008558800 1.051500780 0.854484570 C3 C -0.015104020 1.116232820 0.818215840 C4 C -0.062612380 1.211575990 0.827552000 C5 C -0.139867620 1.374194560 0.824871580 C6 C 0.151467660 0.953217220 0.881806800 C7 C 0.248004100 0.935301850 0.868516280 C8 C 0.320717060 0.947968030 0.900837450 C9 C 0.465326610 0.957989620 0.940576240 C10 C -0.007459390 0.864165960 0.875102070 C11 C -0.044587480 0.771396610 0.856167860 C12 C -0.105577270 0.709196620 0.882842160 C13 C -0.207732700 0.581049680 0.912158390 C14 C 0.018105340 0.998312090 0.933114390 C15 C -0.014524310 1.081109870 0.898636950 C16 C -0.062058210 1.176461910 0.908027610 C17 C -0.085749230 1.241253930 0.871807010 C18 C 0.128384530 0.982826610 0.925959450 C19 C 0.201049320 0.995531740 0.958328960 C20 C 0.297580430 0.977646210 0.945092550 C21 C -0.030542710 0.893775360 0.919254740 C22 C -0.091541780 0.831626190 0.945980060 C23 C -0.128714080 0.738874420 0.927097080 H1 H 0.078458790 0.920898100 0.817671540 H2 H 0.002717530 1.093355630 0.784117120 H3 H 0.265826760 0.912432720 0.834416720 H4 H -0.026763140 0.748536850 0.822067340 H5 H -0.091175000 1.297093150 0.766410750 H6 H 0.462880500 0.916045710 0.872339760 H7 H -0.153317310 0.570979490 0.846319360 H8 H 0.000175150 1.021314250 0.967408970 H9 H -0.079891640 1.199319990 0.942127300 H10 H 0.183217030 1.018397740 0.992427830 H11 H -0.109371970 0.854501340 0.980078110 H12 H -0.158281220 1.383171580 0.894768350 H13 H 0.395774750 1.002121850 1.000697770 H14 H -0.220421840 0.657056800 0.974677390 O1 O -0.176142280 1.455803230 0.811171850 O2 O 0.551571420 0.955310120 0.950303980 O3 O -0.257771700 0.502097970 0.916125770 N1 N -0.096063700 1.293098540 0.800028050 N2 N 0.422193440 0.936687150 0.899110970 N3 N -0.154161080 0.613902050 0.874776660 N4 N -0.132205320 1.339457800 0.869157930 N5 N 0.386051980 0.983047090 0.968240830 N6 N -0.190302840 0.660261860 0.943906580 #END data_T2_00980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.1873 _cell_length_b 10.3618 _cell_length_c 13.5048 _cell_angle_alpha 90.0 _cell_angle_beta 74.7172 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344317790 0.885767560 0.436922010 C2 C 0.349892920 0.789573870 0.348200870 C3 C 0.353886510 0.656639000 0.355172120 C4 C 0.358696440 0.585511290 0.265207570 C5 C 0.367225370 0.427247170 0.141482610 C6 C 0.374898850 0.984923300 0.404957650 C7 C 0.399928110 1.016277500 0.459657790 C8 C 0.425774870 1.109484600 0.417436650 C9 C 0.473122890 1.254511270 0.381832030 C10 C 0.309144340 0.958040820 0.439683770 C11 C 0.278879250 0.966746010 0.523568920 C12 C 0.249417600 1.037287830 0.510537330 C13 C 0.194688310 1.140477250 0.528802240 C14 C 0.345762290 0.995782170 0.264473410 C15 C 0.350678840 0.849433160 0.254371520 C16 C 0.355485190 0.778400430 0.164310590 C17 C 0.359484160 0.645509650 0.171160070 C18 C 0.375684830 1.044782910 0.311127640 C19 C 0.401526820 1.138039970 0.268794160 C20 C 0.426562710 1.169483120 0.323388890 C21 C 0.309930270 1.017900410 0.345853710 C22 C 0.280478030 1.088507940 0.332706360 C23 C 0.250205300 1.097286140 0.416490070 H1 H 0.343707830 0.839268630 0.509801580 H2 H 0.353275900 0.610414560 0.427641840 H3 H 0.399319390 0.970046090 0.532123600 H4 H 0.278272830 0.920506720 0.596030270 H5 H 0.364207620 0.383630200 0.295549830 H6 H 0.461154600 1.141001870 0.515595630 H7 H 0.206248340 1.036574050 0.650134970 H8 H 0.346373250 1.042273700 0.191590360 H9 H 0.356088500 0.824634820 0.091849590 H10 H 0.402132000 1.184267570 0.196329320 H11 H 0.281085600 1.134728310 0.260237070 H12 H 0.366492430 0.557649810 0.022773480 H13 H 0.463439110 1.315024150 0.242820320 H14 H 0.208533430 1.210596150 0.377359130 O1 O 0.371717720 0.323282000 0.099125640 O2 O 0.499048290 1.318050600 0.388147210 O3 O 0.164245110 1.180876510 0.564850820 N1 N 0.363418760 0.454161220 0.244996830 N2 N 0.454104920 1.162582750 0.450817150 N3 N 0.215674960 1.064936680 0.576672530 N4 N 0.364649250 0.547883550 0.098087120 N5 N 0.455335570 1.256304610 0.303907040 N6 N 0.216905500 1.158658590 0.429762350 #END data_T2_00981 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 21.058 _cell_length_b 19.4614 _cell_length_c 17.6735 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176393920 0.958335900 0.000654540 C2 C 0.149795820 0.887158400 0.019195420 C3 C 0.126466990 0.866025810 0.089104000 C4 C 0.104258880 0.798878990 0.094477810 C5 C 0.062792740 0.695033680 0.132578880 C6 C 0.243503090 0.946580990 -0.029843860 C7 C 0.298990670 0.975418730 -0.001173370 C8 C 0.355613590 0.958258550 -0.037053100 C9 C 0.459627070 0.946672860 -0.075091130 C10 C 0.137240280 0.985303230 -0.065927160 C11 C 0.103356770 1.046685740 -0.067585560 C12 C 0.070583000 1.062074990 -0.133797940 C13 C 0.009603950 1.110559910 -0.227816040 C14 C 0.178389100 0.876490110 -0.114188620 C15 C 0.150881430 0.842626130 -0.043290940 C16 C 0.128675190 0.775441100 -0.038001480 C17 C 0.105346960 0.754243170 0.031846190 C18 C 0.244588760 0.902048370 -0.092330560 C19 C 0.301198830 0.884832980 -0.128280090 C20 C 0.356701860 0.913622570 -0.099684790 C21 C 0.138325860 0.940770600 -0.128413940 C22 C 0.105565080 0.956100480 -0.194691570 C23 C 0.071671060 1.017439320 -0.196429470 H1 H 0.175550360 0.992924190 0.049191970 H2 H 0.125624650 0.900423370 0.137358430 H3 H 0.298149160 1.009812080 0.047084720 H4 H 0.102516470 1.081074230 -0.019323190 H5 H 0.070897260 0.778556270 0.207407360 H6 H 0.434199100 1.008938200 0.017280130 H7 H 0.022195230 1.158964330 -0.122529140 H8 H 0.179232000 0.841898090 -0.162722850 H9 H 0.129509440 0.741053020 -0.086264290 H10 H 0.302033920 0.850440770 -0.176539330 H11 H 0.106401660 0.921703550 -0.242946740 H12 H 0.074053190 0.649094030 0.025750160 H13 H 0.437355330 0.879477150 -0.164378260 H14 H 0.025352300 1.029502710 -0.304187070 O1 O 0.039593170 0.650011590 0.170913050 O2 O 0.516764950 0.952609510 -0.078812270 O3 O -0.024380160 1.149653550 -0.262437730 N1 N 0.078400350 0.761846920 0.154291740 N2 N 0.418228910 0.977335040 -0.023543890 N3 N 0.032864820 1.117676830 -0.154327080 N4 N 0.080100020 0.692122230 0.056456070 N5 N 0.419928680 0.907609980 -0.121379290 N6 N 0.034564420 1.047951780 -0.252162650 #END data_T2_00982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.5704 _cell_length_b 17.9277 _cell_length_c 13.7754 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714078010 0.216527630 0.994803230 C2 C 0.708257090 0.157185360 0.915487990 C3 C 0.678794690 0.087709490 0.925317780 C4 C 0.678503140 0.041484300 0.844201630 C5 C 0.665240100 -0.053991630 0.734202780 C6 C 0.786651240 0.233533350 1.004647530 C7 C 0.823126800 0.228260430 1.089464320 C8 C 0.888784790 0.246260760 1.083351250 C9 C 0.997227070 0.269323420 1.111774570 C10 C 0.682809700 0.287182000 0.953624650 C11 C 0.631953810 0.327000850 0.995518410 C12 C 0.610255770 0.390099000 0.946468450 C13 C 0.557472360 0.496391040 0.895644650 C14 C 0.765977340 0.257927850 0.833001560 C15 C 0.736495570 0.179711400 0.827451600 C16 C 0.736235480 0.133530290 0.746239920 C17 C 0.706807220 0.064062700 0.755960530 C18 C 0.814889960 0.256059470 0.916610590 C19 C 0.880568140 0.274081590 0.910384500 C20 C 0.917089110 0.268839110 0.995110040 C21 C 0.711048360 0.309708150 0.865587590 C22 C 0.689394970 0.372821740 0.816439680 C23 C 0.638559770 0.412677420 0.858227550 H1 H 0.692143940 0.199028260 1.063183830 H2 H 0.656981570 0.070319000 0.993308800 H3 H 0.801315040 0.210864350 1.157453890 H4 H 0.610143820 0.309598290 1.063506530 H5 H 0.630511840 -0.062126230 0.877354520 H6 H 0.934444990 0.233876920 1.223024520 H7 H 0.531844230 0.441741190 1.025146520 H8 H 0.787911330 0.275422340 0.764618800 H9 H 0.758039790 0.150933500 0.678248100 H10 H 0.902373810 0.291479330 0.842391270 H11 H 0.711202700 0.390213250 0.748445140 H12 H 0.712605310 0.003360170 0.621419210 H13 H 1.016538610 0.299365040 0.967089880 H14 H 0.613938710 0.507228590 0.769212110 O1 O 0.650100460 -0.112950750 0.697822450 O2 O 1.049294620 0.275838510 1.151839370 O3 O 0.520500960 0.548847310 0.891933900 N1 N 0.653871560 -0.029784430 0.828936280 N2 N 0.938168530 0.247082410 1.152268060 N3 N 0.561597240 0.441527670 0.967192410 N4 N 0.698084780 0.005484900 0.691096610 N5 N 0.982381950 0.282351290 1.014428240 N6 N 0.605810520 0.476796700 0.829352380 #END data_T2_00983 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 15.1049 _cell_length_b 23.6324 _cell_length_c 9.7063 _cell_angle_alpha 90.0 _cell_angle_beta 139.6622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470293070 0.826783220 0.904195090 C2 C 0.575937840 0.847604560 0.924906100 C3 C 0.566990670 0.842099340 0.771819000 C4 C 0.674225710 0.863955540 0.821284460 C5 C 0.821432770 0.892337570 0.824158160 C6 C 0.547119760 0.787476260 1.093758750 C7 C 0.513947350 0.731395490 1.082688400 C8 C 0.596943500 0.702668920 1.274203050 C9 C 0.699401580 0.637703890 1.539222070 C10 C 0.429148740 0.878569370 0.940367810 C11 C 0.296789880 0.899096820 0.800283050 C12 C 0.280577290 0.946999080 0.862742710 C13 C 0.199938470 1.023461350 0.889574510 C14 C 0.676974470 0.875469850 1.264593420 C15 C 0.688393260 0.874095010 1.120999250 C16 C 0.795740120 0.895984460 1.170698450 C17 C 0.786942550 0.890507610 1.017833420 C18 C 0.659576030 0.813966820 1.289853250 C19 C 0.742699320 0.785281210 1.481571910 C20 C 0.709660800 0.729220890 1.470752670 C21 C 0.541605010 0.905060030 1.136462290 C22 C 0.525540650 0.952982120 1.199164560 C23 C 0.393293830 0.973551120 1.059291240 H1 H 0.382946520 0.806206800 0.751879950 H2 H 0.480131110 0.821644640 0.620370190 H3 H 0.427094270 0.710939230 0.931239380 H4 H 0.209944330 0.878638560 0.648834020 H5 H 0.637029930 0.850350280 0.561110350 H6 H 0.525301420 0.617234480 1.215753420 H7 H 0.068056200 0.970398810 0.620984940 H8 H 0.764325900 0.896045970 1.416906210 H9 H 0.882581450 0.916447500 1.322137960 H10 H 0.829546980 0.805742710 1.633011260 H11 H 0.612395970 0.973441450 1.350604690 H12 H 0.963955110 0.927362080 1.131182710 H13 H 0.852225150 0.694246360 1.785827000 H14 H 0.394981260 1.047409930 1.191059780 O1 O 0.871602290 0.900679750 0.771474650 O2 O 0.724844470 0.594499900 1.631305840 O3 O 0.124287470 1.058360750 0.850105980 N1 N 0.697788680 0.865684320 0.708023390 N2 N 0.593291350 0.647628550 1.320366520 N3 N 0.165588090 0.977961050 0.764060730 N4 N 0.873861380 0.907160800 1.015048650 N5 N 0.769364700 0.689104890 1.627391960 N6 N 0.341661390 1.019437590 1.071086220 #END data_T2_00984 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.6308 _cell_length_b 12.4049 _cell_length_c 22.7959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427369000 0.751888770 0.353033740 C2 C 0.402399100 0.829620080 0.400962170 C3 C 0.438240060 0.922215700 0.419141170 C4 C 0.406536660 0.982493210 0.463605450 C5 C 0.377522100 1.107845850 0.534204260 C6 C 0.431313040 0.640569470 0.381720670 C7 C 0.491476340 0.574166070 0.383724380 C8 C 0.484096290 0.475406590 0.412003790 C9 C 0.499968040 0.307252920 0.452724400 C10 C 0.366202830 0.746141310 0.308378800 C11 C 0.371612270 0.768550120 0.248718950 C12 C 0.309464780 0.758633770 0.215321420 C13 C 0.224257280 0.754454110 0.142212660 C14 C 0.307185150 0.694361050 0.399780060 C15 C 0.337006900 0.798319060 0.426396800 C16 C 0.305223650 0.858545470 0.470878690 C17 C 0.340992420 0.951119490 0.489099200 C18 C 0.365920480 0.609268220 0.407155540 C19 C 0.358458540 0.510495370 0.435462500 C20 C 0.418552020 0.444032660 0.437497730 C21 C 0.300810170 0.714840150 0.333813640 C22 C 0.238595280 0.704879580 0.300456840 C23 C 0.243920660 0.727260100 0.240815080 H1 H 0.478162340 0.776203940 0.333279100 H2 H 0.488739570 0.946390050 0.399491970 H3 H 0.541977540 0.598343620 0.364079260 H4 H 0.422115590 0.792731060 0.229078620 H5 H 0.471708230 1.120836280 0.483898400 H6 H 0.583805620 0.387887080 0.409297940 H7 H 0.331392210 0.797322930 0.125032830 H8 H 0.256392620 0.670050570 0.419537800 H9 H 0.254717220 0.834372430 0.490516460 H10 H 0.307953790 0.486325400 0.455104270 H11 H 0.188092660 0.680712380 0.320103390 H12 H 0.281603220 1.029839760 0.557840830 H13 H 0.393700290 0.296888810 0.483239410 H14 H 0.141287400 0.706324050 0.198975100 O1 O 0.379597000 1.185732640 0.566151920 O2 O 0.526826870 0.223047170 0.468162920 O3 O 0.195297720 0.760826990 0.094802410 N1 N 0.427238870 1.077084910 0.491617870 N2 N 0.532096070 0.391501010 0.421845140 N3 N 0.295998620 0.774446600 0.155945810 N4 N 0.324853500 1.028076630 0.531441120 N5 N 0.429710810 0.342492890 0.461668750 N6 N 0.193613160 0.725438610 0.195769350 #END data_T2_00985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.3907 _cell_length_b 12.2794 _cell_length_c 41.9759 _cell_angle_alpha 90.0 _cell_angle_beta 42.4105 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249255980 1.115361280 0.663427730 C2 C 0.270995230 1.014712570 0.636464040 C3 C 0.183493060 0.958562070 0.644414250 C4 C 0.221680370 0.868563070 0.615965430 C5 C 0.237276960 0.717218420 0.579357610 C6 C 0.295819140 1.086501070 0.683265780 C7 C 0.229189920 1.090713370 0.730580980 C8 C 0.288260990 1.061102410 0.741503550 C9 C 0.342401180 1.021221270 0.777554600 C10 C 0.333896380 1.203728620 0.626262000 C11 C 0.299278590 1.306492600 0.625635460 C12 C 0.390366010 1.375452440 0.588603060 C13 C 0.503594700 1.517489640 0.536147340 C14 C 0.472901570 1.055181770 0.598665140 C15 C 0.392681090 0.981969040 0.601226650 C16 C 0.431018230 0.891957110 0.572736680 C17 C 0.343649130 0.835743410 0.580646080 C18 C 0.417505740 1.053757170 0.648028200 C19 C 0.476717640 1.024107540 0.658902620 C20 C 0.410229940 1.028282450 0.706184220 C21 C 0.455583080 1.170984760 0.591024350 C22 C 0.546804900 1.239887080 0.553957580 C23 C 0.512334530 1.342632920 0.553283790 H1 H 0.154736230 1.140791300 0.690798050 H2 H 0.089517600 0.983861000 0.671626170 H3 H 0.135211720 1.116004080 0.757793500 H4 H 0.205297110 1.331773720 0.652848810 H5 H 0.070859030 0.795915510 0.634944970 H6 H 0.167104030 1.074241820 0.816394110 H7 H 0.314670250 1.528555510 0.595382130 H8 H 0.567419090 1.029745070 0.571294620 H9 H 0.525000670 0.866679320 0.545520170 H10 H 0.570697400 0.998821670 0.631686720 H11 H 0.640781610 1.214591750 0.526742610 H12 H 0.424618200 0.700724770 0.532504470 H13 H 0.520864130 0.979053260 0.713953670 H14 H 0.668429980 1.433365570 0.492942130 O1 O 0.212212490 0.642703120 0.568893710 O2 O 0.338628330 1.008278990 0.807214260 O3 O 0.532443750 1.604982040 0.516927160 N1 N 0.159803060 0.795736100 0.614365870 N2 N 0.249824400 1.056063420 0.784091670 N3 N 0.387859040 1.481031890 0.577369550 N4 N 0.350328080 0.744469210 0.559194200 N5 N 0.440349280 1.004795820 0.728920050 N6 N 0.578384150 1.429764450 0.522197810 #END data_T2_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.7061 _cell_length_b 17.2632 _cell_length_c 9.6895 _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 0.018244570 0.293676770 0.118260140 C2 C 0.066264780 0.216287370 0.093760830 C3 C 0.106672200 0.192543940 -0.029043640 C4 C 0.147081040 0.119683510 -0.030417190 C5 C 0.221645720 0.006645240 -0.085982500 C6 C -0.077776550 0.273764480 0.167515950 C7 C -0.158519400 0.298353540 0.106731810 C8 C -0.239284650 0.273842800 0.167403660 C9 C -0.388344020 0.250044840 0.226352960 C10 C 0.066252120 0.331242310 0.241283470 C11 C 0.106646910 0.404146890 0.242508840 C12 C 0.147054880 0.427960100 0.365199420 C13 C 0.221636150 0.493346010 0.538607520 C14 C 0.018241090 0.206314110 0.334349550 C15 C 0.066262840 0.168753390 0.211335460 C16 C 0.106668350 0.095853320 0.210118600 C17 C 0.147079160 0.072039010 0.087430770 C18 C -0.077778580 0.226230100 0.285091220 C19 C -0.158523130 0.201661810 0.345896420 C20 C -0.239286770 0.226198090 0.285251720 C21 C 0.066250240 0.283707930 0.358858860 C22 C 0.106642960 0.307455670 0.481672090 C23 C 0.147053020 0.380315750 0.483047180 H1 H 0.018246870 0.330596390 0.026932200 H2 H 0.106678360 0.229260970 -0.119839670 H3 H -0.158513640 0.335065630 0.015929410 H4 H 0.106651850 0.440853210 0.151698960 H5 H 0.204462410 0.096303310 -0.230496960 H6 H -0.353984310 0.319142890 0.055455330 H7 H 0.204465730 0.541871620 0.341307440 H8 H 0.018240390 0.169390290 0.425672080 H9 H 0.106671960 0.059148200 0.300929920 H10 H -0.158519980 0.164951830 0.436701500 H11 H 0.106644850 0.270740030 0.572470040 H12 H 0.204456920 -0.041885420 0.111310080 H13 H -0.353990460 0.180955520 0.397264350 H14 H 0.204458480 0.403683490 0.683115620 O1 O 0.262823530 -0.042622730 -0.149207050 O2 O -0.470658870 0.250069960 0.226382400 O3 O 0.262836830 0.542603840 0.601822620 N1 N 0.192433870 0.078822360 -0.133156590 N2 N -0.329929510 0.287254110 0.134307500 N3 N 0.192408730 0.495600150 0.401700470 N4 N 0.192430950 0.004397870 0.050931430 N5 N -0.329932540 0.212829170 0.318395060 N6 N 0.192405940 0.421175240 0.585788350 #END data_T2_00987 loop_ _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 9.3496 _cell_length_b 37.2134 _cell_length_c 14.683 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354920690 0.657893220 0.957561150 C2 C 0.328678490 0.618174540 0.936565410 C3 C 0.220442910 0.596953420 0.973197670 C4 C 0.214551810 0.561256570 0.945307440 C5 C 0.159009620 0.501689850 0.922018510 C6 C 0.509156200 0.660492360 0.991691160 C7 C 0.552714500 0.674858570 1.074695120 C8 C 0.698650540 0.674760150 1.093179410 C9 C 0.923301650 0.680895530 1.155468420 C10 C 0.351451090 0.677412520 0.865902500 C11 C 0.262364240 0.705995760 0.843126080 C12 C 0.275613960 0.720115520 0.755803270 C13 C 0.255375200 0.752490230 0.622814000 C14 C 0.537027760 0.632152410 0.842747370 C15 C 0.427763190 0.604169010 0.874095060 C16 C 0.421994260 0.568464200 0.846124690 C17 C 0.313866780 0.547218460 0.882691820 C18 C 0.608241620 0.646486690 0.929220510 C19 C 0.754267820 0.646368970 0.947620790 C20 C 0.797965990 0.660721970 1.030563880 C21 C 0.450536420 0.663406850 0.803431710 C22 C 0.463916660 0.677506350 0.716052610 C23 C 0.374928730 0.706077460 0.693187760 H1 H 0.277956000 0.668770790 1.006085350 H2 H 0.143914690 0.607772770 1.021437360 H3 H 0.476185770 0.685675380 1.122938110 H4 H 0.185835240 0.716809690 0.891373190 H5 H 0.039229470 0.534159840 1.010975050 H6 H 0.738941480 0.698226460 1.224694770 H7 H 0.127436890 0.763763320 0.737049460 H8 H 0.613989740 0.621272520 0.794224750 H9 H 0.498513400 0.557650130 0.797871540 H10 H 0.830786520 0.635552440 0.899370910 H11 H 0.540435790 0.666687020 0.667806940 H12 H 0.327283540 0.493443490 0.829364280 H13 H 1.026996750 0.657510900 1.043083440 H14 H 0.415493370 0.723047450 0.555439240 O1 O 0.100914760 0.472671310 0.926446550 O2 O 1.019941330 0.688165890 1.207148170 O3 O 0.216759130 0.774240550 0.566656650 N1 N 0.122658190 0.533247390 0.967774850 N2 N 0.777157460 0.686708270 1.167690950 N3 N 0.205199190 0.748017460 0.711566800 N4 N 0.277796160 0.511318750 0.869964190 N5 N 0.932295540 0.664779410 1.069880560 N6 N 0.360337170 0.726088620 0.613756100 #END data_T2_00988 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 47.0282 _cell_length_b 7.1339 _cell_length_c 23.7263 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143281660 0.819151850 0.230071210 C2 C 0.156423240 0.901599070 0.176558890 C3 C 0.167465860 0.799834090 0.131552690 C4 C 0.178514060 0.901363360 0.086535810 C5 C 0.198908710 0.999988890 0.003458500 C6 C 0.160087960 0.901603960 0.279390550 C7 C 0.174216820 0.799842670 0.320868760 C8 C 0.188348700 0.901379000 0.362357560 C9 C 0.214430090 1.000012860 0.438929990 C10 C 0.113330200 0.901604410 0.234261420 C11 C 0.088142780 0.799844610 0.237769590 C12 C 0.062949140 0.901380600 0.241274040 C13 C 0.016451750 1.000014600 0.247739590 C14 C 0.143282230 1.180859370 0.230069260 C15 C 0.156423500 1.098404500 0.176557900 C16 C 0.167466440 1.200162540 0.131550570 C17 C 0.178514320 1.098626320 0.086534800 C18 C 0.160088280 1.098410640 0.279389580 C19 C 0.174217430 1.200175320 0.320866520 C20 C 0.188349040 1.098642370 0.362356610 C21 C 0.113330480 1.098411230 0.234260400 C22 C 0.088143430 1.200175020 0.237767450 C23 C 0.062949370 1.098643140 0.241273050 H1 H 0.143282090 0.666284610 0.230070530 H2 H 0.167462540 0.647839570 0.131554130 H3 H 0.174215440 0.647848150 0.320867910 H4 H 0.088143690 0.647849940 0.237766260 H5 H 0.194207360 0.713918680 0.022608240 H6 H 0.208414670 0.713940470 0.421286600 H7 H 0.027168210 0.713942460 0.246238280 H8 H 0.143283080 1.333726610 0.230067020 H9 H 0.167463580 1.352157060 0.131550100 H10 H 0.174216470 1.352169850 0.320863850 H11 H 0.088144810 1.352169670 0.237762590 H12 H 0.194208180 1.286061930 0.022605220 H13 H 0.208415080 1.286083990 0.421284630 H14 H 0.027169080 1.286086130 0.246236500 O1 O 0.210171170 0.999985770 -0.042419300 O2 O 0.228828580 1.000014650 0.481221970 O3 O -0.009226020 1.000016770 0.251300360 N1 N 0.190913910 0.845921080 0.036013070 N2 N 0.204206710 0.845941710 0.408926660 N3 N 0.034673000 0.845943310 0.245207680 N4 N 0.190914290 1.154061670 0.036011490 N5 N 0.204207270 1.154082430 0.408924930 N6 N 0.034673470 1.154084320 0.245205880 #END data_T2_00989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8638 _cell_length_b 10.0506 _cell_length_c 19.8219 _cell_angle_alpha 73.0697 _cell_angle_beta 116.4073 _cell_angle_gamma 97.2012 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123884960 0.579667130 0.302640470 C2 C 0.306268190 0.630164910 0.329948340 C3 C 0.394694000 0.685852770 0.393503430 C4 C 0.560332860 0.725805230 0.408851730 C5 C 0.832325470 0.806443260 0.458218940 C6 C 0.030908480 0.661317200 0.217188400 C7 C -0.112249250 0.743224970 0.185906010 C8 C -0.178251330 0.809387360 0.106395310 C9 C -0.333765490 0.938376370 -0.019299120 C10 C 0.128391810 0.428324670 0.302127820 C11 C 0.067266050 0.314317460 0.342291290 C12 C 0.083328930 0.184518270 0.334249430 C13 C 0.079282480 -0.048157800 0.340460590 C14 C 0.261214040 0.551626840 0.216858600 C15 C 0.380988840 0.614907960 0.283274270 C16 C 0.546686120 0.654818310 0.298562290 C17 C 0.635227320 0.710512780 0.362069210 C18 C 0.105629610 0.646060400 0.170514000 C19 C 0.039744760 0.712190280 0.090963960 C20 C -0.103356840 0.794095290 0.059612550 C21 C 0.203113150 0.413067670 0.255453480 C22 C 0.219258970 0.283283180 0.247349650 C23 C 0.158223170 0.169225770 0.287467020 H1 H 0.065850460 0.591520790 0.338895260 H2 H 0.336983160 0.697620800 0.429551920 H3 H -0.169952940 0.755002090 0.221955410 H4 H 0.009570190 0.326105480 0.378341580 H5 H 0.669653010 0.808270550 0.509293360 H6 H -0.397915940 0.929043700 0.072123090 H7 H -0.019732570 0.025883030 0.401495310 H8 H 0.319257110 0.539779130 0.180605930 H9 H 0.604391150 0.643020430 0.262517610 H10 H 0.097456740 0.700401340 0.054920160 H11 H 0.276978080 0.271505250 0.211306310 H12 H 0.886877770 0.763916540 0.373604940 H13 H -0.180694140 0.884687770 -0.063566200 H14 H 0.197488990 -0.018470640 0.265805420 O1 O 0.961849350 0.855196380 0.498398660 O2 O -0.440343110 1.013809990 -0.075797200 O3 O 0.056395380 -0.172429570 0.356818750 N1 N 0.681921450 0.783778470 0.466249750 N2 N -0.316653430 0.896764260 0.057328890 N3 N 0.037044190 0.051971060 0.365397730 N4 N 0.798912550 0.759890350 0.393171700 N5 N -0.199661770 0.872876960 -0.015749180 N6 N 0.154036090 0.028083320 0.292319740 #END data_T2_00990 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1535 _cell_length_b 20.0857 _cell_length_c 16.8769 _cell_angle_alpha 90.0 _cell_angle_beta 111.3854 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983416360 0.196945650 0.324778000 C2 C 1.000969590 0.163476470 0.408902090 C3 C 0.862947570 0.147371020 0.435362500 C4 C 0.906443840 0.116937600 0.514440370 C5 C 0.907469530 0.067035910 0.637426820 C6 C 1.097634080 0.259618020 0.348340320 C7 C 1.040907760 0.324376510 0.323874910 C8 C 1.165723980 0.374821740 0.352008400 C9 C 1.316826430 0.474178820 0.380964790 C10 C 1.072515800 0.150302990 0.281083880 C11 C 0.994647640 0.123123320 0.200081550 C12 C 1.098310320 0.081604200 0.171667910 C13 C 1.210369390 0.011229780 0.096263950 C14 C 1.306399230 0.171454020 0.418365840 C15 C 1.176704990 0.149606460 0.459823210 C16 C 1.220416630 0.119157510 0.538942990 C17 C 1.082587760 0.103035300 0.565479870 C18 C 1.273370580 0.245748000 0.399261850 C19 C 1.398380460 0.296162640 0.427456610 C20 C 1.341868310 0.360919590 0.403048140 C21 C 1.248252410 0.136432850 0.332005420 C22 C 1.352118410 0.094909750 0.303662700 C23 C 1.274453880 0.067701910 0.222707240 H1 H 0.846913500 0.207718770 0.285227660 H2 H 0.727227470 0.158078920 0.396028760 H3 H 0.905184730 0.335085270 0.284546700 H4 H 0.858921250 0.133833330 0.160759740 H5 H 0.672088160 0.097096300 0.540943570 H6 H 1.046859230 0.469835620 0.306144540 H7 H 0.949384270 0.045997860 0.045515610 H8 H 1.442898810 0.160680250 0.457920820 H9 H 1.356140040 0.108441280 0.578263250 H10 H 1.534101020 0.285447290 0.466782290 H11 H 1.487836140 0.084195940 0.342994680 H12 H 1.182977450 0.056773980 0.688979180 H13 H 1.557749940 0.429513590 0.454178670 H14 H 1.460275120 0.005676670 0.193550610 O1 O 0.859399820 0.043317040 0.691251090 O2 O 1.351641670 0.532884280 0.382849600 O3 O 1.223607170 -0.023803960 0.040536750 N1 N 0.804004550 0.094719970 0.559364300 N2 N 1.154554700 0.443376240 0.339746880 N3 N 1.063395000 0.046943420 0.095949220 N4 N 1.079155510 0.073003440 0.639092050 N5 N 1.429705580 0.421659830 0.419475140 N6 N 1.338546110 0.025226790 0.175677420 #END data_T2_00991 loop_ _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 15.5252 _cell_length_b 17.1795 _cell_length_c 16.3452 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875952830 0.234461340 0.463578080 C2 C 0.900010530 0.300460780 0.405061650 C3 C 0.884804530 0.301805610 0.321159170 C4 C 0.911683620 0.367515140 0.278468010 C5 C 0.942934630 0.460683360 0.181676000 C6 C 0.959579240 0.210145390 0.505957400 C7 C 0.994482490 0.135530290 0.506904930 C8 C 1.071475450 0.125263840 0.549090330 C9 C 1.195201840 0.078215850 0.608947000 C10 C 0.819453250 0.271087620 0.529884000 C11 C 0.736520370 0.247736190 0.550926400 C12 C 0.695646530 0.288749480 0.613205490 C13 C 0.601837630 0.336346030 0.710143500 C14 C 0.950816600 0.348970770 0.536934330 C15 C 0.940743920 0.362765430 0.444975000 C16 C 0.967661720 0.428541650 0.402348060 C17 C 0.952511660 0.429964660 0.318474140 C18 C 1.000313010 0.272450410 0.545870950 C19 C 1.077340560 0.262267740 0.588094530 C20 C 1.112303840 0.187713410 0.589096480 C21 C 0.860186930 0.333392760 0.569797580 C22 C 0.819378140 0.374472830 0.632115580 C23 C 0.736474440 0.351198870 0.653211590 H1 H 0.844314360 0.186067580 0.432573190 H2 H 0.853338250 0.253688090 0.290339150 H3 H 0.963019970 0.087413820 0.476079620 H4 H 0.705062430 0.199620720 0.520095020 H5 H 0.881227100 0.355841660 0.150579320 H6 H 1.112173430 0.005690180 0.541754030 H7 H 0.568948820 0.242018830 0.634381430 H8 H 0.982456920 0.397366430 0.567934230 H9 H 0.999112890 0.476661260 0.433178410 H10 H 1.108795440 0.310388360 0.618919710 H11 H 0.850837860 0.422594260 0.662935020 H12 H 0.999645310 0.536970840 0.266613250 H13 H 1.230591160 0.186818740 0.657789730 H14 H 0.687367830 0.423147050 0.750416680 O1 O 0.948919000 0.494890720 0.117177970 O2 O 1.252246090 0.034988260 0.630968380 O3 O 0.538754470 0.345396070 0.752619790 N1 N 0.906792310 0.387636590 0.196200460 N2 N 1.122822870 0.060112160 0.562089900 N3 N 0.614711550 0.281153630 0.648749100 N4 N 0.970568960 0.485187750 0.258693290 N5 N 1.186599920 0.157663420 0.624582320 N6 N 0.678488420 0.378705080 0.711241650 #END data_T2_00992 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 28.77 _cell_length_b 12.3754 _cell_length_c 13.8174 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602992670 0.666799850 0.067555550 C2 C 0.555724320 0.660503580 0.117930450 C3 C 0.512855530 0.682705810 0.075705760 C4 C 0.473682090 0.672208910 0.133979430 C5 C 0.399767310 0.667134860 0.197658840 C6 C 0.632490320 0.744736030 0.127650940 C7 C 0.654181560 0.837794040 0.093605280 C8 C 0.679586030 0.898158600 0.160058370 C9 C 0.724854850 1.023848500 0.238826750 C10 C 0.625273510 0.555346450 0.079353940 C11 C 0.640878690 0.489139750 0.004696870 C12 C 0.660191520 0.390198720 0.030527810 C13 C 0.694215070 0.221873410 0.034324520 C14 C 0.609586140 0.608600810 0.246357230 C15 C 0.559311910 0.628837360 0.215216590 C16 C 0.520153050 0.618292520 0.273598770 C17 C 0.477277990 0.640469000 0.231491740 C18 C 0.636077920 0.713069750 0.224937760 C19 C 0.661479070 0.773380070 0.291500360 C20 C 0.683181950 0.866418950 0.257570970 C21 C 0.628861090 0.523679990 0.176640780 C22 C 0.648176190 0.424726360 0.202590910 C23 C 0.663787440 0.358458830 0.128039890 H1 H 0.600204550 0.691397530 -0.008010240 H2 H 0.510087150 0.707151880 0.000567850 H3 H 0.651410290 0.862245040 0.018469100 H4 H 0.638104160 0.513596830 -0.070437270 H5 H 0.412003590 0.710674930 0.052806170 H6 H 0.709625930 1.037240760 0.090493110 H7 H 0.681563280 0.303032210 -0.096726640 H8 H 0.612371240 0.584005480 0.321924120 H9 H 0.522925800 0.593826280 0.348730730 H10 H 0.664248990 0.748918710 0.366634040 H11 H 0.650943090 0.400271330 0.277726790 H12 H 0.422433100 0.618616430 0.335631790 H13 H 0.720056500 0.945181530 0.373318530 H14 H 0.691993740 0.210974660 0.186099300 O1 O 0.357956220 0.673096420 0.205899970 O2 O 0.748868000 1.102011540 0.255396730 O3 O 0.712003630 0.137674390 0.009495920 N1 N 0.426628660 0.687684540 0.115647290 N2 N 0.705014890 0.993158150 0.150902370 N3 N 0.678778880 0.306408590 -0.024217730 N4 N 0.432245770 0.638104200 0.267969320 N5 N 0.710631780 0.943578270 0.303224630 N6 N 0.684395790 0.256828360 0.128104580 #END data_T2_00993 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 15.7039 _cell_length_b 15.7039 _cell_length_c 42.5233 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556648320 0.384254100 -0.340555220 C2 C 0.647723890 0.353808790 -0.334525480 C3 C 0.674414670 0.269396710 -0.333016530 C4 C 0.760410490 0.254849300 -0.327283580 C5 C 0.893234100 0.197493460 -0.318540010 C6 C 0.533211480 0.441314120 -0.312714410 C7 C 0.463595880 0.430492830 -0.292857480 C8 C 0.453261000 0.489558360 -0.268775420 C9 C 0.408298880 0.568060390 -0.226172400 C10 C 0.561150470 0.442663180 -0.369295360 C11 C 0.515054010 0.432956100 -0.397018560 C12 C 0.528249290 0.493130800 -0.420528800 C13 C 0.526718270 0.573677100 -0.465762220 C14 C 0.662141840 0.508582780 -0.333046530 C15 C 0.705122900 0.421456270 -0.330440030 C16 C 0.791172070 0.407000530 -0.324706140 C17 C 0.817942980 0.322654010 -0.323188640 C18 C 0.590610880 0.508961990 -0.308628880 C19 C 0.580354650 0.568097960 -0.284547000 C20 C 0.510793590 0.557363200 -0.264680380 C21 C 0.618549960 0.510311070 -0.365209860 C22 C 0.631812030 0.570560520 -0.388708060 C23 C 0.585781630 0.560935400 -0.416433890 H1 H 0.512065990 0.331707560 -0.343728160 H2 H 0.630082610 0.217155350 -0.336174880 H3 H 0.419267360 0.378247730 -0.296014220 H4 H 0.470729390 0.380706740 -0.400173340 H5 H 0.785816060 0.120197000 -0.326022180 H6 H 0.341851820 0.459456890 -0.241461510 H7 H 0.450281480 0.464584840 -0.460805510 H8 H 0.706728120 0.561125610 -0.329872750 H9 H 0.835499980 0.459248200 -0.321554040 H10 H 0.624686010 0.620342010 -0.281393300 H11 H 0.676147020 0.622800650 -0.385552320 H12 H 0.952683910 0.316858260 -0.314145110 H13 H 0.508718370 0.656119540 -0.229584680 H14 H 0.617148100 0.661247310 -0.448928170 O1 O 0.950698090 0.147097720 -0.314842290 O2 O 0.367574940 0.592699050 -0.203779890 O3 O 0.509998500 0.599427150 -0.491874340 N1 N 0.807522450 0.180297590 -0.324365300 N2 N 0.392251480 0.497629540 -0.245265610 N3 N 0.493654590 0.502441130 -0.450431890 N4 N 0.897392800 0.286214020 -0.317968690 N5 N 0.482122120 0.603545730 -0.238868840 N6 N 0.583525360 0.608357440 -0.444035210 #END data_T2_00994 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 30.23 _cell_length_b 8.1305 _cell_length_c 31.2039 _cell_angle_alpha 90.0 _cell_angle_beta 161.5465 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177154470 1.056783840 0.565729120 C2 C 0.257591710 1.003233770 0.599648390 C3 C 0.361815690 1.092939420 0.674896120 C4 C 0.422621130 1.022534850 0.694670950 C5 C 0.553786710 0.962515520 0.755366420 C6 C 0.022298280 1.051691410 0.411321250 C7 C -0.071372890 1.182161620 0.328169170 C8 C -0.208506580 1.152520900 0.189513540 C9 C -0.442637770 1.167726150 -0.042167720 C10 C 0.198739250 0.920595980 0.618733760 C11 C 0.253480120 0.940824740 0.710024550 C12 C 0.264805660 0.800916010 0.745862510 C13 C 0.304676720 0.612609940 0.836230550 C14 C 0.099880010 0.771894440 0.467026370 C15 C 0.215546490 0.848225090 0.545944100 C16 C 0.276290340 0.777631180 0.565654550 C17 C 0.380478270 0.867165780 0.640841890 C18 C -0.019747310 0.896681850 0.357616460 C19 C -0.156898930 0.866850070 0.218926580 C20 C -0.250649820 0.997151720 0.135684020 C21 C 0.156693840 0.765586190 0.565029150 C22 C 0.167954270 0.625515100 0.600782270 C23 C 0.222662870 0.645547230 0.692033590 H1 H 0.209814980 1.177186760 0.607444290 H2 H 0.394291110 1.212646650 0.716379830 H3 H -0.038895510 1.301872670 0.369651510 H4 H 0.285959320 1.060540550 0.751504840 H5 H 0.579814030 1.183760110 0.813237200 H6 H -0.332417850 1.371626080 0.083094410 H7 H 0.351774190 0.863418260 0.887283810 H8 H 0.067223930 0.651493560 0.425312680 H9 H 0.243822770 0.657909310 0.524186210 H10 H -0.189364650 0.747131980 0.177456830 H11 H 0.135489590 0.505801730 0.559309800 H12 H 0.457582500 0.733126400 0.657110840 H13 H -0.454651120 0.920991530 -0.073032730 H14 H 0.229539700 0.412784800 0.731155030 O1 O 0.637857230 0.972270500 0.803747800 O2 O -0.560302380 1.219014020 -0.155244670 O3 O 0.338353790 0.551515860 0.901015800 N1 N 0.527052470 1.076935510 0.763087150 N2 N -0.326231970 1.252669220 0.080120020 N3 N 0.313707150 0.777310260 0.832310430 N4 N 0.461221930 0.834236490 0.679001860 N5 N -0.392062490 1.009970450 -0.003965520 N6 N 0.247876860 0.534611040 0.748225160 #END data_T2_00995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.157 _cell_length_b 26.2405 _cell_length_c 9.7149 _cell_angle_alpha 90.0 _cell_angle_beta 126.3845 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394802410 0.853321790 0.847164390 C2 C 0.435475500 0.909584800 0.881700710 C3 C 0.538006840 0.932356640 0.879895680 C4 C 0.559341590 0.984300020 0.914700130 C5 C 0.634192050 1.067431860 0.962989140 C6 C 0.407848430 0.833636830 1.004474780 C7 C 0.487160870 0.792535510 1.105948960 C8 C 0.485256570 0.780589400 1.244040130 C9 C 0.517203400 0.745808550 1.482924320 C10 C 0.242244900 0.852226230 0.699813720 C11 C 0.182318590 0.826773390 0.545090570 C12 C 0.041145750 0.830483200 0.426918560 C13 C -0.183938890 0.824599420 0.192842830 C14 C 0.250291010 0.905208850 0.912266020 C15 C 0.356846520 0.937816530 0.917122420 C16 C 0.378065220 0.989783840 0.951948270 C17 C 0.480529780 1.012597400 0.950204110 C18 C 0.329219110 0.861868750 1.039896990 C19 C 0.327217700 0.849963410 1.178002310 C20 C 0.406444900 0.808886840 1.279544720 C21 C 0.163615410 0.880458200 0.735235680 C22 C 0.022376460 0.884200910 0.617143870 C23 C -0.037665970 0.858780520 0.462422360 H1 H 0.455880040 0.831394280 0.819652950 H2 H 0.598720150 0.910551500 0.852522570 H3 H 0.547882710 0.770732720 1.078584300 H4 H 0.243050590 0.804973190 0.517736230 H5 H 0.722149370 1.010494950 0.904461120 H6 H 0.615034730 0.716044810 1.380452020 H7 H -0.026845010 0.788188910 0.199384080 H8 H 0.189219680 0.927138990 0.939781760 H9 H 0.317327210 1.011586240 0.979288050 H10 H 0.266488080 0.871768080 1.205350440 H11 H -0.038343160 0.906008000 0.644502790 H12 H 0.493563210 1.092569010 1.007437530 H13 H 0.386446400 0.798117990 1.483427190 H14 H -0.255431660 0.870262120 0.302362060 O1 O 0.697287870 1.105526690 0.979852270 O2 O 0.556586640 0.718782250 1.605022030 O3 O -0.286474240 0.813544330 0.053763740 N1 N 0.650963920 1.018298360 0.923276610 N2 N 0.550785840 0.742878420 1.368526630 N3 N -0.049620420 0.810347440 0.263800240 N4 N 0.527853470 1.062501140 0.978736590 N5 N 0.427676080 0.787081390 1.423987460 N6 N -0.172730590 0.854550460 0.319260590 #END data_T2_00996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.566 _cell_length_b 29.9825 _cell_length_c 14.8678 _cell_angle_alpha 90.0 _cell_angle_beta 55.9656 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363064260 1.152113610 0.610829270 C2 C 0.246244250 1.164854810 0.609252890 C3 C 0.202022110 1.207973320 0.614600600 C4 C 0.093622700 1.212596590 0.611988930 C5 C -0.078442990 1.237937640 0.610667260 C6 C 0.314049190 1.119757660 0.705776430 C7 C 0.326838000 1.124949570 0.792317350 C8 C 0.275474780 1.091635190 0.870907250 C9 C 0.208689020 1.046960270 1.019431780 C10 C 0.450860020 1.124882520 0.507746800 C11 C 0.578667580 1.134393920 0.427755400 C12 C 0.642346460 1.105402790 0.339769590 C13 C 0.787878270 1.068708220 0.180860900 C14 C 0.248926140 1.083610940 0.596649290 C15 C 0.184141800 1.127582380 0.601537480 C16 C 0.075697200 1.132156310 0.598906450 C17 C 0.031375880 1.175237530 0.604255510 C18 C 0.251946160 1.082485010 0.698061130 C19 C 0.200511600 1.049131830 0.776623020 C20 C 0.213227570 1.054276060 0.863174160 C21 C 0.388757050 1.087609850 0.500031320 C22 C 0.452341790 1.058576570 0.412061400 C23 C 0.580099850 1.068043790 0.332036140 H1 H 0.411298390 1.181065570 0.616823200 H2 H 0.249996390 1.236757820 0.620549090 H3 H 0.374803350 1.153735730 0.798270640 H4 H 0.626622500 1.163181960 0.433714650 H5 H 0.044314260 1.281969590 0.621294720 H6 H 0.307196230 1.107127120 0.995513430 H7 H 0.837423190 1.127044240 0.227800090 H8 H 0.200684890 1.054660720 0.590657460 H9 H 0.027746460 1.103369380 0.592937450 H10 H 0.152552100 1.020346500 0.770658770 H11 H 0.404371930 1.029792940 0.406103410 H12 H -0.136227310 1.173613070 0.598864860 H13 H 0.126656940 0.998769950 0.973082980 H14 H 0.656882310 1.018687110 0.205371390 O1 O -0.156275800 1.262247250 0.612072430 O2 O 0.189015990 1.032600580 1.103576700 O3 O 0.885426090 1.058763970 0.095232370 N1 N 0.025413670 1.249866040 0.615699810 N2 N 0.271293270 1.086323990 0.965747000 N3 N 0.767268860 1.104946340 0.247659830 N4 N -0.071820790 1.191508180 0.603619560 N5 N 0.174058010 1.027966230 0.953667220 N6 N 0.670033750 1.046588510 0.235579700 #END data_T2_00997 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.4515 _cell_length_b 21.9422 _cell_length_c 22.9082 _cell_angle_alpha 90.0 _cell_angle_beta 95.4245 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481669500 0.790409200 0.570266590 C2 C 0.393487090 0.830909260 0.598164410 C3 C 0.275515800 0.837865370 0.578448200 C4 C 0.209575820 0.877015520 0.610044230 C5 C 0.065157880 0.935227450 0.645948540 C6 C 0.582364370 0.832212500 0.556462560 C7 C 0.623241230 0.840272270 0.501669790 C8 C 0.716191760 0.880520650 0.498184750 C9 C 0.865014660 0.940750640 0.469348470 C10 C 0.532491140 0.747256960 0.618611650 C11 C 0.531389100 0.683883260 0.616085900 C12 C 0.582340430 0.652681390 0.664881650 C13 C 0.653643860 0.581043830 0.732535720 C14 C 0.574283840 0.847671360 0.661565760 C15 C 0.443878840 0.862065580 0.647840400 C16 C 0.378019030 0.901241570 0.679495760 C17 C 0.260084640 0.908244260 0.659835720 C18 C 0.632756400 0.863369110 0.606138810 C19 C 0.725745320 0.903649170 0.602718460 C20 C 0.766700740 0.911749600 0.547976260 C21 C 0.582883130 0.778413520 0.668288000 C22 C 0.633892750 0.747259880 0.717133900 C23 C 0.632849180 0.683910000 0.714673050 H1 H 0.442524920 0.766210020 0.531681030 H2 H 0.236601390 0.813797240 0.540085780 H3 H 0.584321150 0.816207850 0.463306350 H4 H 0.492462670 0.659823260 0.577721080 H5 H 0.031017530 0.880120630 0.571203630 H6 H 0.763296030 0.885172170 0.409527110 H7 H 0.569759060 0.555866440 0.650477500 H8 H 0.613422030 0.871873110 0.700151150 H9 H 0.416939790 0.925298120 0.717863820 H10 H 0.764660550 0.927709390 0.641085470 H11 H 0.672802280 0.771324600 0.755499500 H12 H 0.177513590 0.970696870 0.715619280 H13 H 0.909794430 0.975747620 0.553942830 H14 H 0.716257520 0.646442770 0.794892740 O1 O -0.028540800 0.958751130 0.652027970 O2 O 0.933267580 0.965380300 0.439678130 O3 O 0.679055480 0.532860530 0.756152460 N1 N 0.092197040 0.894139100 0.602748600 N2 N 0.777149130 0.898871020 0.451517010 N3 N 0.596151010 0.590845140 0.676889980 N4 N 0.171095930 0.942920860 0.680526920 N5 N 0.856047620 0.947653130 0.529295250 N6 N 0.675049510 0.639627160 0.754668400 #END data_T2_00998 loop_ _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 10.1284 _cell_length_b 15.1892 _cell_length_c 35.5048 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901931230 0.659592670 0.381938910 C2 C 0.881461960 0.710161470 0.418736920 C3 C 0.941552210 0.789354760 0.428480300 C4 C 0.909767260 0.825005800 0.463415480 C5 C 0.891239870 0.909809330 0.516898690 C6 C 0.947703900 0.567290530 0.393185890 C7 C 1.063519660 0.526323640 0.381443680 C8 C 1.087461070 0.441785590 0.394885470 C9 C 1.171766440 0.304778000 0.408697360 C10 C 0.764811620 0.648337530 0.364533200 C11 C 0.726829670 0.675550720 0.328705000 C12 C 0.596935280 0.659216520 0.318056390 C13 C 0.397320760 0.648089800 0.287408380 C14 C 0.738440970 0.582101310 0.426747870 C15 C 0.792506650 0.667998260 0.443117470 C16 C 0.760605340 0.703589310 0.478073660 C17 C 0.820605110 0.782744600 0.487852700 C18 C 0.858748180 0.525127010 0.417566630 C19 C 0.882570900 0.440557430 0.431037610 C20 C 0.998299030 0.399524170 0.419322790 C21 C 0.675855680 0.606174080 0.388913940 C22 C 0.545882140 0.589784840 0.378298660 C23 C 0.507773250 0.616955390 0.342493550 H1 H 0.971028080 0.692344400 0.363002470 H2 H 1.010242910 0.821918110 0.409648060 H3 H 1.132215730 0.558889350 0.362613790 H4 H 0.795532380 0.708118930 0.309877810 H5 H 1.014537180 0.946680190 0.471948440 H6 H 1.271352970 0.392769290 0.372886730 H7 H 0.562349950 0.707088600 0.261852890 H8 H 0.669347040 0.549353100 0.445686290 H9 H 0.691894110 0.671027130 0.496900170 H10 H 0.813864990 0.407997520 0.449866430 H11 H 0.477182970 0.557226940 0.397130160 H12 H 0.755930670 0.824105510 0.542826490 H13 H 1.012745470 0.270193270 0.443764130 H14 H 0.303744060 0.584512100 0.332730670 O1 O 0.905627240 0.968309740 0.539686340 O2 O 1.242929480 0.240780550 0.409571720 O3 O 0.311699570 0.653627960 0.263738660 N1 N 0.950659710 0.901307740 0.481640020 N2 N 1.190890950 0.383192050 0.388983450 N3 N 0.527715120 0.677175510 0.285120160 N4 N 0.811381200 0.835292360 0.519812910 N5 N 1.051612890 0.317176770 0.427156560 N6 N 0.388436620 0.611160290 0.323293250 #END data_T2_00999 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 24.313 _cell_length_b 24.313 _cell_length_c 20.8598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071138750 0.002911240 0.840298000 C2 C 0.056143060 0.051749070 0.883097460 C3 C 0.003515280 0.065427780 0.903948000 C4 C -0.001569610 0.111649690 0.942810470 C5 C -0.031715360 0.182758250 1.006662720 C6 C 0.101181740 0.026990980 0.782300290 C7 C 0.086429750 0.019853540 0.718372830 C8 C 0.119233130 0.045249700 0.672440510 C9 C 0.159013760 0.077916200 0.579804950 C10 C 0.113949960 -0.030429110 0.877413790 C11 C 0.109923600 -0.085841230 0.893484500 C12 C 0.153452250 -0.108729820 0.927574010 C13 C 0.213025890 -0.165176020 0.982629150 C14 C 0.155743190 0.060793910 0.872339950 C15 C 0.102176500 0.083243010 0.900531480 C16 C 0.097153320 0.129490750 0.939411200 C17 C 0.044570820 0.143216850 0.960285080 C18 C 0.147215430 0.058485180 0.799734350 C19 C 0.180068700 0.083917240 0.753836470 C20 C 0.165373640 0.076817030 0.689915000 C21 C 0.159983680 0.001065080 0.894847970 C22 C 0.203562050 -0.021777850 0.928947810 C23 C 0.199592610 -0.077162770 0.945048560 H1 H 0.035381460 -0.021550060 0.826756890 H2 H -0.032034170 0.041099840 0.890486410 H3 H 0.050877840 -0.004470810 0.704911230 H4 H 0.074368850 -0.110161380 0.880022600 H5 H -0.086362520 0.124227220 0.968617930 H6 H 0.088253680 0.028239280 0.577828490 H7 H 0.137693680 -0.194303510 0.946623740 H8 H 0.191498180 0.085258040 0.885882350 H9 H 0.132707670 0.153809070 0.952878820 H10 H 0.215620660 0.108239100 0.767304040 H11 H 0.239111340 0.002548190 0.942414790 H12 H 0.047463520 0.215785000 1.019301380 H13 H 0.222080600 0.119796170 0.628511450 H14 H 0.271520380 -0.102745960 0.997306000 O1 O -0.061102900 0.213310440 1.037099160 O2 O 0.168247830 0.087231110 0.523823040 O3 O 0.233180060 -0.205061070 1.008217200 N1 N -0.046897950 0.136419380 0.971420850 N2 N 0.116431060 0.046640230 0.605882280 N3 N 0.162683970 -0.161526190 0.950828620 N4 N 0.025177140 0.185729770 0.998717590 N5 N 0.188505980 0.095950960 0.633178970 N6 N 0.234758980 -0.112215520 0.978125490 #END data_T2_01000 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 26.763 _cell_length_b 26.763 _cell_length_c 26.763 _cell_angle_alpha 118.922 _cell_angle_beta 118.922 _cell_angle_gamma 118.922 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756114920 0.630426190 0.434873030 C2 C 0.628181140 0.466112820 0.308005560 C3 C 0.658842950 0.438273510 0.322231490 C4 C 0.525236370 0.279319860 0.192797100 C5 C 0.350362620 0.043183840 0.016613990 C6 C 0.706798870 0.606442030 0.347845290 C7 C 0.803575260 0.696613540 0.395564840 C8 C 0.736101290 0.655706020 0.299640540 C9 C 0.683287620 0.637442810 0.185318600 C10 C 0.733518750 0.659235660 0.474012220 C11 C 0.852742770 0.793764210 0.627806850 C12 C 0.807718830 0.797217520 0.637981170 C13 C 0.796335320 0.860820800 0.719471510 C14 C 0.463870000 0.397192030 0.179306520 C15 C 0.469170500 0.339210090 0.168951740 C16 C 0.335393970 0.180136170 0.039377270 C17 C 0.365856040 0.152122090 0.053420020 C18 C 0.547787150 0.479538380 0.208790430 C19 C 0.480122760 0.438473290 0.112707540 C20 C 0.576720560 0.528507850 0.160262920 C21 C 0.574506910 0.532331930 0.334957330 C22 C 0.529292090 0.535625410 0.344951030 C23 C 0.648338880 0.670020100 0.498604450 H1 H 0.879623290 0.728993260 0.542879340 H2 H 0.781653010 0.536290450 0.429634180 H3 H 0.926380830 0.794622280 0.502960250 H4 H 0.975543320 0.891763570 0.735193780 H5 H 0.603435760 0.267415180 0.243285920 H6 H 0.908235550 0.811471820 0.397745200 H7 H 1.011715740 1.015947600 0.886746500 H8 H 0.340357490 0.298617390 0.071294590 H9 H 0.212593070 0.082136280 -0.068005300 H10 H 0.357317490 0.340465360 0.005317790 H11 H 0.406481770 0.437608340 0.237552700 H12 H 0.141167480 -0.101510680 -0.160964900 H13 H 0.445968460 0.442548370 -0.006503970 H14 H 0.549448090 0.647023170 0.482495880 O1 O 0.297799020 -0.052096870 -0.042195770 O2 O 0.698140120 0.662498170 0.160687350 O3 O 0.834048170 0.931051750 0.802952890 N1 N 0.512146800 0.210146800 0.167212520 N2 N 0.797243630 0.719034180 0.311678050 N3 N 0.894050740 0.910321160 0.769087260 N4 N 0.263181960 0.011453720 -0.050505630 N5 N 0.548278310 0.520340340 0.093959180 N6 N 0.645085250 0.711627250 0.551368400 #END data_T2_01001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9188 _cell_length_b 13.6077 _cell_length_c 21.9524 _cell_angle_alpha 90.0 _cell_angle_beta 121.5442 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808498020 0.935714240 0.687695740 C2 C 0.694290420 0.855191550 0.681437500 C3 C 0.561241940 0.868600510 0.686395920 C4 C 0.472113610 0.785616670 0.679189550 C5 C 0.288451880 0.674539740 0.671215620 C6 C 0.972854830 0.903788780 0.747959830 C7 C 1.074090500 0.958065230 0.808874560 C8 C 1.219301820 0.915960900 0.857630690 C9 C 1.468118710 0.880335610 0.952928590 C10 C 0.811805770 0.930895830 0.618871630 C11 C 0.777561290 1.007952840 0.571229200 C12 C 0.787245920 0.988632580 0.511399740 C13 C 0.785927180 0.995055210 0.406291260 C14 C 0.886679730 0.764227930 0.666040680 C15 C 0.736829360 0.761885770 0.669654920 C16 C 0.647771490 0.678803990 0.662428590 C17 C 0.514751330 0.692093950 0.667379540 C18 C 1.015394090 0.810482360 0.736177290 C19 C 1.160620680 0.768266640 0.784906980 C20 C 1.261939870 0.822437940 0.845820860 C21 C 0.854344860 0.837589340 0.607088940 C22 C 0.864091280 0.818155320 0.547261900 C23 C 0.829883570 0.895110090 0.499589710 H1 H 0.775452880 1.008187430 0.696848380 H2 H 0.528387920 0.940665050 0.695489220 H3 H 1.041232020 1.030126540 0.817970830 H4 H 0.744698130 1.080010480 0.580329170 H5 H 0.273863950 0.824991090 0.688818790 H6 H 1.353858000 1.013402120 0.946723880 H7 H 0.729277910 1.118417920 0.446275700 H8 H 0.919718140 0.691751850 0.656889250 H9 H 0.680622810 0.606746560 0.653322200 H10 H 1.193467700 0.696206050 0.775803520 H11 H 0.896934530 0.746091050 0.538162370 H12 H 0.397530660 0.553736860 0.654565050 H13 H 1.477527230 0.742148740 0.912469780 H14 H 0.852948100 0.847164080 0.412022730 O1 O 0.175254640 0.639022520 0.670072900 O2 O 1.593762640 0.886492860 1.008809650 O3 O 0.773399100 1.024420020 0.351501420 N1 N 0.335469530 0.772790020 0.681243820 N2 N 1.345671690 0.949020890 0.922489710 N3 N 0.761499870 1.047259090 0.454391890 N4 N 0.402073100 0.626700050 0.662795590 N5 N 1.412275020 0.802930580 0.904041780 N6 N 0.828103020 0.901168710 0.435943720 #END data_T2_01002 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 26.326 _cell_length_b 9.309 _cell_length_c 18.3933 _cell_angle_alpha 90.0 _cell_angle_beta 139.0103 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284262260 0.583268360 0.326016900 C2 C 0.239994030 0.622839320 0.347387170 C3 C 0.177288780 0.548321990 0.308584450 C4 C 0.144859010 0.601857500 0.337263600 C5 C 0.071773750 0.644772120 0.360711570 C6 C 0.280518400 0.715438800 0.272680770 C7 C 0.251885620 0.718809790 0.171035450 C8 C 0.253545040 0.850246970 0.136867610 C9 C 0.243382190 1.036919100 0.044340110 C10 C 0.369140420 0.567314900 0.440113780 C11 C 0.415014570 0.446117600 0.479269360 C12 C 0.491195590 0.452951730 0.585938220 C13 C 0.618567510 0.409655450 0.753339820 C14 C 0.338159600 0.811095590 0.446100180 C15 C 0.269319750 0.746800320 0.412724680 C16 C 0.236941050 0.800475150 0.441489590 C17 C 0.174252910 0.726106630 0.402753070 C18 C 0.309844210 0.839400710 0.338018550 C19 C 0.311538410 0.970965560 0.303942000 C20 C 0.282938840 0.974496610 0.202356920 C21 C 0.398466300 0.691276760 0.505451760 C22 C 0.474666960 0.698272150 0.612174970 C23 C 0.520589480 0.577200570 0.651427580 H1 H 0.261481510 0.486982880 0.275265430 H2 H 0.154647930 0.452578990 0.258132590 H3 H 0.229239130 0.623069520 0.120579260 H4 H 0.392361440 0.350380740 0.428807780 H5 H 0.049380060 0.469012520 0.267882110 H6 H 0.206495460 0.828020440 -0.021751120 H7 H 0.549964860 0.253756250 0.627338530 H8 H 0.360935880 0.907381790 0.496849590 H9 H 0.259596910 0.896204240 0.491959260 H10 H 0.334188740 1.066697360 0.354407370 H11 H 0.497310790 0.794007830 0.662634790 H12 H 0.134634190 0.829385930 0.457828140 H13 H 0.291751130 1.188393880 0.168195570 H14 H 0.635219550 0.614131050 0.817283770 O1 O 0.023297690 0.634163650 0.355577890 O2 O 0.229667140 1.105692900 -0.024829560 O3 O 0.680786410 0.351430190 0.827709150 N1 N 0.083220570 0.555249020 0.313213560 N2 N 0.230173800 0.891064720 0.042287220 N3 N 0.551455210 0.353925190 0.649419840 N4 N 0.129136250 0.749336100 0.415513390 N5 N 0.276089010 1.085152180 0.144586670 N6 N 0.597370640 0.548012580 0.751719670 #END data_T2_01003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2581 _cell_length_b 9.791 _cell_length_c 11.0421 _cell_angle_alpha 64.5994 _cell_angle_beta 119.0853 _cell_angle_gamma 125.9052 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352354210 0.492548590 0.122822790 C2 C 0.261689270 0.430756530 -0.011629510 C3 C 0.271244760 0.410053480 -0.120468320 C4 C 0.178840220 0.352152680 -0.234337110 C5 C 0.052814340 0.261562690 -0.442321610 C6 C 0.355593050 0.649742370 0.127184570 C7 C 0.444124420 0.813231140 0.135076070 C8 C 0.430713590 0.939551960 0.137979510 C9 C 0.450476300 1.188932120 0.145520200 C10 C 0.315733330 0.351861490 0.246849970 C11 C 0.370726820 0.264831020 0.355327470 C12 C 0.323766280 0.140563530 0.458832620 C13 C 0.281606470 -0.072546320 0.652037670 C14 C 0.170959620 0.426356840 0.113936220 C15 C 0.162992370 0.394741510 -0.016464410 C16 C 0.070481980 0.336794070 -0.130303520 C17 C 0.079913830 0.316053820 -0.239183270 C18 C 0.256895520 0.613727350 0.122349450 C19 C 0.243359420 0.739970850 0.125240520 C20 C 0.331787040 0.903453520 0.133133080 C21 C 0.217035660 0.315846150 0.242014900 C22 C 0.169963050 0.191571520 0.345491930 C23 C 0.224840110 0.104464690 0.453986560 H1 H 0.429015000 0.520523020 0.126573550 H2 H 0.347469940 0.437855620 -0.116720800 H3 H 0.520347450 0.841037410 0.138812450 H4 H 0.446947600 0.292642750 0.359050920 H5 H 0.213924650 0.330631940 -0.387912970 H6 H 0.577988170 1.179635750 0.150272500 H7 H 0.423375220 0.024737670 0.613958250 H8 H 0.094296100 0.398382440 0.110175890 H9 H -0.005742130 0.308966260 -0.134024890 H10 H 0.167133240 0.712147160 0.121508240 H11 H 0.093734730 0.163753950 0.341747100 H12 H -0.073002400 0.225930680 -0.401969230 H13 H 0.291061960 1.074934670 0.136219480 H14 H 0.136449100 -0.079961000 0.599903660 O1 O 0.010533750 0.221502930 -0.555839220 O2 O 0.488710390 1.336607180 0.151049080 O3 O 0.285630140 -0.180286310 0.760056260 N1 N 0.160081040 0.318169130 -0.357975090 N2 N 0.500616560 1.112321930 0.145415370 N3 N 0.356011020 0.032090990 0.579161780 N4 N 0.005550080 0.261779760 -0.365545100 N5 N 0.346085400 1.055933020 0.137844420 N6 N 0.201479640 -0.024298470 0.571591070 #END data_T2_01004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 7.1613 _cell_length_b 18.5355 _cell_length_c 47.5784 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785317280 0.956327210 0.119560230 C2 C 0.732101450 0.914926610 0.146194270 C3 C 0.854579170 0.892272890 0.167121640 C4 C 0.778357990 0.855179770 0.189804770 C5 C 0.724442270 0.793008680 0.230901270 C6 C 0.713956490 0.911190990 0.094879830 C7 C 0.821179060 0.885385310 0.072650060 C8 C 0.729691720 0.845147550 0.052165610 C9 C 0.647601160 0.777183870 0.013594820 C10 C 0.668118670 1.025321720 0.119738290 C11 C 0.736802500 1.095481630 0.118422300 C12 C 0.606770280 1.151231820 0.118859230 C13 C 0.453541770 1.260422330 0.118902370 C14 C 0.431771060 0.930660460 0.122676130 C15 C 0.539736520 0.900961420 0.147889600 C16 C 0.463283380 0.863865700 0.170570220 C17 C 0.585545850 0.841182130 0.191504050 C18 C 0.521590390 0.897225590 0.096575160 C19 C 0.429879200 0.856977780 0.076098730 C20 C 0.536879260 0.831149650 0.053864880 C21 C 0.475752400 1.011356390 0.121433660 C22 C 0.345504860 1.067074140 0.121870910 C23 C 0.413958540 1.137234260 0.120558500 H1 H 0.934736470 0.967172900 0.118244080 H2 H 1.003140390 0.903066130 0.165812140 H3 H 0.969743080 0.896173620 0.071341590 H4 H 0.885369940 1.106264060 0.117114960 H5 H 0.994265370 0.826025410 0.219160520 H6 H 0.923913570 0.811544270 0.020214500 H7 H 0.746258000 1.253941600 0.116630150 H8 H 0.282354050 0.919811370 0.123993670 H9 H 0.314714580 0.853087890 0.171879550 H10 H 0.281313150 0.846195110 0.077409060 H11 H 0.196941920 1.056285560 0.123182210 H12 H 0.435031430 0.785426320 0.224089180 H13 H 0.364678650 0.770946260 0.025142670 H14 H 0.187023430 1.213342430 0.121558190 O1 O 0.747906610 0.762540890 0.253126940 O2 O 0.655499610 0.743528430 -0.008177130 O3 O 0.422163610 1.324586090 0.118461980 N1 N 0.858382690 0.825568160 0.213803420 N2 N 0.792581510 0.812013790 0.027714200 N3 N 0.626403120 1.225822860 0.117890620 N4 N 0.557194620 0.803702760 0.216457840 N5 N 0.491393540 0.790147930 0.030368680 N6 N 0.325214800 1.203957180 0.120545140 #END data_T2_01005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3886 _cell_length_b 13.4329 _cell_length_c 19.1939 _cell_angle_alpha 90.0 _cell_angle_beta 128.6939 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.996864450 0.931417020 0.232218920 C2 C 1.084560590 0.843356260 0.243080430 C3 C 1.127963780 0.825787940 0.192560660 C4 C 1.207467450 0.741108220 0.212932810 C5 C 1.338419090 0.614107680 0.219566770 C6 C 0.869779160 0.886579660 0.216550050 C7 C 0.732534360 0.905353180 0.143708690 C8 C 0.631354770 0.857031600 0.141761950 C9 C 0.428858310 0.797143990 0.107212890 C10 C 1.080183970 0.982691110 0.323301780 C11 C 1.119904730 1.082267730 0.340227310 C12 C 1.195742650 1.114766100 0.428068890 C13 C 1.319954790 1.204036980 0.559233120 C14 C 1.061085630 0.812042900 0.358368690 C15 C 1.119503330 0.778404820 0.311718720 C16 C 1.199042150 0.693667900 0.332180020 C17 C 1.242491530 0.676005780 0.281730690 C18 C 0.904722000 0.821627680 0.285188670 C19 C 0.803613630 0.773231630 0.283329480 C20 C 0.666378570 0.791928840 0.210559790 C21 C 1.115127060 0.917739140 0.391940550 C22 C 1.190983300 0.950146860 0.479847220 C23 C 1.230766680 1.049663870 0.496866680 H1 H 0.969724160 0.981865220 0.178903530 H2 H 1.100983840 0.875958780 0.139557150 H3 H 0.705554010 0.955517930 0.090701540 H4 H 1.092923390 1.132425380 0.287215700 H5 H 1.261481200 0.730289710 0.126195900 H6 H 0.428776330 0.897868050 0.023340380 H7 H 1.244595210 1.270364650 0.437161790 H8 H 1.088228450 0.761589880 0.411681890 H9 H 1.226036030 0.643513300 0.385196330 H10 H 0.830607040 0.723071060 0.336342210 H11 H 1.217975090 0.899979190 0.532855480 H12 H 1.363065310 0.541465820 0.325737740 H13 H 0.530359450 0.709045660 0.222883000 H14 H 1.346176790 1.081541140 0.636703460 O1 O 1.401064520 0.561949740 0.204234250 O2 O 0.307362150 0.782062120 0.069146000 O3 O 1.378898980 1.271306580 0.612672850 N1 N 1.266620090 0.701972950 0.176718940 N2 N 0.487719810 0.858712110 0.080502930 N3 N 1.250783530 1.207145590 0.467578610 N4 N 1.321330540 0.600277760 0.284186790 N5 N 0.542430150 0.757016340 0.187970490 N6 N 1.305494260 1.105449920 0.575046460 #END data_T2_01006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8026 _cell_length_b 15.6438 _cell_length_c 10.1319 _cell_angle_alpha 70.9817 _cell_angle_beta 106.8504 _cell_angle_gamma 75.9727 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610955090 0.163545850 0.406765230 C2 C 0.757309140 0.130481600 0.547929730 C3 C 0.850353040 0.034469890 0.650514070 C4 C 0.979127910 0.019486030 0.772261590 C5 C 1.201187230 -0.043548880 0.988620570 C6 C 0.483495020 0.231947740 0.424178410 C7 C 0.346250370 0.221268270 0.422703040 C8 C 0.244682990 0.291641870 0.440350300 C9 C 0.041638510 0.386139500 0.464567910 C10 C 0.635515960 0.226815760 0.271442190 C11 C 0.626159620 0.211797870 0.141570350 C12 C 0.652524410 0.277825850 0.030798110 C13 C 0.685599310 0.364300090 -0.181989230 C14 C 0.674490410 0.307738670 0.440794620 C15 C 0.791878580 0.208937170 0.566444860 C16 C 0.920672210 0.194058810 0.688176700 C17 C 1.013777830 0.098123970 0.790819770 C18 C 0.518064640 0.310403790 0.442693860 C19 C 0.416570550 0.380858730 0.460366300 C20 C 0.279332750 0.370279970 0.458908830 C21 C 0.670085790 0.305271820 0.289957580 C22 C 0.696479130 0.371387500 0.179233470 C23 C 0.687174220 0.356463660 0.049356150 H1 H 0.584106860 0.102603990 0.392388650 H2 H 0.823655150 -0.026118610 0.636199470 H3 H 0.319557150 0.160675750 0.408400400 H4 H 0.599471280 0.151200760 0.127281670 H5 H 1.103749010 -0.133998290 0.913976540 H6 H 0.042172830 0.259387810 0.434189080 H7 H 0.631752700 0.239377910 -0.157703070 H8 H 0.701345430 0.368676410 0.455181170 H9 H 0.947371890 0.254653690 0.702461660 H10 H 0.443274730 0.441449700 0.474663010 H11 H 0.723187420 0.431974280 0.193543840 H12 H 1.204248060 0.094083760 0.967803310 H13 H 0.142669450 0.487471410 0.488012520 H14 H 0.732248520 0.467461360 -0.103877760 O1 O 1.314248520 -0.100071990 1.102976690 O2 O -0.080069030 0.416621020 0.472789070 O3 O 0.694323680 0.390331200 -0.304609320 N1 N 1.093900910 -0.064858080 0.892967660 N2 N 0.100927020 0.303102200 0.444203380 N3 N 0.652361060 0.284402730 -0.109462200 N4 N 1.148026830 0.057980730 0.921956940 N5 N 0.155053260 0.425940760 0.473193690 N6 N 0.706487580 0.407241400 -0.080472160 #END data_T2_01007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.0452 _cell_length_b 18.4425 _cell_length_c 21.2907 _cell_angle_alpha 90.0 _cell_angle_beta 108.5012 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286224350 1.181431850 0.673316900 C2 C 0.229789650 1.247152870 0.638506520 C3 C 0.263330000 1.303650130 0.608974160 C4 C 0.200619570 1.358688680 0.579726490 C5 C 0.126907700 1.460917600 0.525632360 C6 C 0.278970930 1.180774240 0.743371630 C7 C 0.353876580 1.181453810 0.802039220 C8 C 0.332538210 1.180653870 0.861008850 C9 C 0.335180070 1.179821570 0.969717710 C10 C 0.232801390 1.114564300 0.638415370 C11 C 0.268874190 1.059587910 0.608807840 C12 C 0.208692230 1.003122830 0.579476400 C13 C 0.139642890 0.899557980 0.525214410 C14 C 0.114974600 1.178804350 0.673827770 C15 C 0.136612500 1.245723110 0.638784520 C16 C 0.073795260 1.300741990 0.609539560 C17 C 0.107225780 1.357255600 0.580005080 C18 C 0.185793210 1.179344570 0.743649690 C19 C 0.164339810 1.178545750 0.802604540 C20 C 0.239144310 1.179220910 0.861287620 C21 C 0.139623570 1.113134580 0.638693330 C22 C 0.079338540 1.056679910 0.609373320 C23 C 0.115298650 1.001689710 0.579754990 H1 H 0.358598730 1.182544790 0.673100400 H2 H 0.335290130 1.304747280 0.608756070 H3 H 0.425836710 1.182556670 0.801821420 H4 H 0.340834500 1.060697440 0.608590650 H5 H 0.268574250 1.439267500 0.537728180 H6 H 0.459248250 1.181915760 0.944289130 H7 H 0.280229040 0.925349880 0.537336760 H8 H 0.042599590 1.177696270 0.674043120 H9 H 0.001832220 1.299631110 0.609750540 H10 H 0.092376790 1.177440470 0.802815870 H11 H 0.007375740 1.055581110 0.609585560 H12 H -0.002305900 1.435111190 0.538536230 H13 H 0.188368220 1.177757810 0.945097660 H14 H 0.009349290 0.921192780 0.538146080 O1 O 0.111988990 1.517767380 0.495682730 O2 O 0.362426620 1.179744000 1.029673310 O3 O 0.127293990 0.842768290 0.495162110 N1 N 0.210436150 1.421691260 0.546662340 N2 N 0.388789630 1.180978670 0.926953850 N3 N 0.221347220 0.940980590 0.546316770 N4 N 0.064547570 1.419452630 0.547097510 N5 N 0.242900990 1.178740520 0.927389100 N6 N 0.075458390 0.938742310 0.546751850 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.2844 _cell_length_b 41.6857 _cell_length_c 7.1724 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284170790 0.839933250 0.320121610 C2 C 0.327969650 0.828315360 0.402129100 C3 C 0.364805480 0.818555310 0.300914070 C4 C 0.401649720 0.808789790 0.401900490 C5 C 0.469645910 0.790761540 0.500001250 C6 C 0.248417060 0.818189260 0.402128730 C7 C 0.218347520 0.799908270 0.300912970 C8 C 0.188269400 0.781623440 0.401902000 C9 C 0.132756960 0.747877310 0.500002920 C10 C 0.276126260 0.873299510 0.402129240 C11 C 0.269374100 0.901359350 0.300915010 C12 C 0.262623000 0.929426570 0.401903780 C13 C 0.250165350 0.981227460 0.500004920 C14 C 0.284170980 0.839933050 0.679884770 C15 C 0.327969680 0.828315290 0.597876600 C16 C 0.364805660 0.818555130 0.699090560 C17 C 0.401649780 0.808789730 0.598103070 C18 C 0.248417100 0.818189140 0.597877480 C19 C 0.218347770 0.799908070 0.699093640 C20 C 0.188269420 0.781623300 0.598104990 C21 C 0.276126340 0.873299440 0.597878130 C22 C 0.269374280 0.901359100 0.699093450 C23 C 0.262623040 0.929426530 0.598105930 H1 H 0.284171990 0.839932670 0.168076090 H2 H 0.364804440 0.818558820 0.149736600 H3 H 0.218348550 0.799909740 0.149735490 H4 H 0.269377430 0.901358380 0.149737400 H5 H 0.453973430 0.794917240 0.215467560 H6 H 0.145547920 0.755659290 0.215468940 H7 H 0.253046260 0.969289100 0.215471170 H8 H 0.284172260 0.839932340 0.831930290 H9 H 0.364804970 0.818558500 0.850268040 H10 H 0.218349110 0.799909430 0.850271120 H11 H 0.269377690 0.901357970 0.850271060 H12 H 0.453973670 0.794916990 0.784535270 H13 H 0.145547260 0.755659450 0.784536920 H14 H 0.253045520 0.969288730 0.784539300 O1 O 0.507195660 0.780805850 0.500001120 O2 O 0.102095850 0.729246240 0.500003190 O3 O 0.243293540 1.009834560 0.500005620 N1 N 0.443000990 0.797829310 0.346759520 N2 N 0.154508190 0.761104340 0.346761040 N3 N 0.255046270 0.960927690 0.346762860 N4 N 0.443001070 0.797829240 0.653243700 N5 N 0.154508420 0.761104090 0.653245370 N6 N 0.255046540 0.960927520 0.653247470 #END data_T2_01009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.1247 _cell_length_b 19.9625 _cell_length_c 9.4727 _cell_angle_alpha 54.7612 _cell_angle_beta 78.8141 _cell_angle_gamma 77.4584 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326185940 0.196849660 0.981118030 C2 C 0.404206340 0.175850840 0.853162700 C3 C 0.507691470 0.110570910 0.891333330 C4 C 0.566167560 0.101850910 0.756300140 C5 C 0.693768850 0.061070750 0.582689410 C6 C 0.343595520 0.286499230 0.903059050 C7 C 0.396122870 0.314281380 0.983185670 C8 C 0.403613610 0.398644270 0.890122960 C9 C 0.437101920 0.529647170 0.793983490 C10 C 0.175940440 0.197017730 0.976419700 C11 C 0.087511930 0.149535410 1.118217680 C12 C -0.045981910 0.158610060 1.086839360 C13 C -0.272690940 0.150658390 1.104541450 C14 C 0.246051480 0.297492170 0.672977720 C15 C 0.360604870 0.230610590 0.685503370 C16 C 0.419000530 0.221959410 0.550291760 C17 C 0.522464710 0.156737920 0.588251040 C18 C 0.299993960 0.341259360 0.735398560 C19 C 0.307431180 0.425670960 0.642140420 C20 C 0.359910980 0.453531530 0.722073350 C21 C 0.132338730 0.251777820 0.808759110 C22 C -0.001179130 0.260924510 0.777174280 C23 C -0.089684780 0.213496940 0.918790650 H1 H 0.360056910 0.154314490 1.111344100 H2 H 0.541351350 0.068277370 1.020825010 H3 H 0.429792770 0.271987210 1.112672010 H4 H 0.121193620 0.107240710 1.247697860 H5 H 0.722698530 -0.002802080 0.847044130 H6 H 0.487706090 0.426181700 1.040491650 H7 H -0.162087670 0.079205960 1.324793820 H8 H 0.212188280 0.340025480 0.542747270 H9 H 0.385313360 0.264248360 0.420813640 H10 H 0.273753830 0.467959310 0.512657050 H11 H -0.034844880 0.303212760 0.647684670 H12 H 0.595942770 0.156392660 0.359632800 H13 H 0.360947700 0.585377240 0.553081540 H14 H -0.288844270 0.238402150 0.837382750 O1 O 0.776301270 0.023395310 0.533216930 O2 O 0.467638740 0.586838310 0.787305520 O3 O -0.385814130 0.131101520 1.160712630 N1 N 0.669326410 0.044932690 0.749053140 N2 N 0.449536050 0.446196570 0.929991150 N3 N -0.158278570 0.121661350 1.195930610 N4 N 0.601058960 0.130670590 0.486546990 N5 N 0.381269440 0.531934510 0.667484410 N6 N -0.226545550 0.207399230 0.933423770 #END data_T2_01010 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 9.472 _cell_length_b 11.5027 _cell_length_c 52.7566 _cell_angle_alpha 90.0 _cell_angle_beta 156.4247 _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 0.649253410 0.853430400 0.085408710 C2 C 0.516942060 0.796423030 0.039224120 C3 C 0.213590030 0.826974760 -0.024000820 C4 C 0.138479160 0.764282790 -0.058256740 C5 C -0.099851590 0.689270190 -0.134135290 C6 C 0.683459380 0.755609130 0.110525970 C7 C 0.520115210 0.751824370 0.107262240 C8 C 0.585080940 0.654794890 0.132987360 C9 C 0.605301440 0.516424680 0.167811520 C10 C 1.025179160 0.894832510 0.141745160 C11 C 1.149126270 1.008120290 0.164715000 C12 C 1.501438340 1.028193280 0.216675630 C13 C 2.051976390 1.105946870 0.299917350 C14 C 1.055466530 0.687548360 0.136976930 C15 C 0.737963560 0.706166530 0.067282560 C16 C 0.663176560 0.643380930 0.033073620 C17 C 0.360014490 0.673816490 -0.030133090 C18 C 0.904481880 0.665351920 0.138584520 C19 C 0.969706060 0.568228610 0.164337190 C20 C 0.806616100 0.564328150 0.161111000 C21 C 1.246202050 0.804575350 0.169803740 C22 C 1.598714380 0.824525380 0.221789630 C23 C 1.722973410 0.937727210 0.244799260 H1 H 0.477567780 0.923535230 0.063612560 H2 H 0.042923160 0.896688790 -0.045665780 H3 H 0.349426150 0.821533920 0.085592920 H4 H 0.978411020 1.077824420 0.143040630 H5 H -0.340657270 0.827329380 -0.154189710 H6 H 0.304941370 0.669094860 0.122249170 H7 H 1.629321580 1.208799010 0.243178330 H8 H 1.227134490 0.617440930 0.158769130 H9 H 0.833902040 0.573683190 0.054747850 H10 H 1.140409760 0.498526420 0.186007120 H11 H 1.769392630 0.754817540 0.243454750 H12 H 0.301885010 0.564939940 -0.072619770 H13 H 0.947489830 0.406706100 0.203820510 H14 H 2.271866340 0.946408890 0.324749200 O1 O -0.292634560 0.672825120 -0.183803260 O2 O 0.555351140 0.465001290 0.179287760 O3 O 2.294816360 1.173867680 0.338113870 N1 N -0.136057330 0.771605060 -0.120853580 N2 N 0.467786100 0.623586620 0.137715320 N3 N 1.706613540 1.128408280 0.250842320 N4 N 0.209998870 0.630289470 -0.076922140 N5 N 0.813840530 0.482270550 0.181646410 N6 N 2.052668940 0.987092330 0.294773530 #END data_T2_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 14.1489 _cell_length_b 20.1236 _cell_length_c 24.2037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.927257890 0.170288910 0.537331980 C2 C 0.906617570 0.127144200 0.486716720 C3 C 0.971798590 0.087897010 0.458612550 C4 C 0.938907670 0.052149790 0.413328070 C5 C 0.921027630 -0.015345770 0.337241340 C6 C 0.896779740 0.240842140 0.521970730 C7 C 0.953690870 0.297222160 0.523509340 C8 C 0.912523310 0.357122500 0.507880260 C9 C 0.879366650 0.466144180 0.486531380 C10 C 0.859039410 0.147139790 0.582426480 C11 C 0.884219050 0.124705320 0.634789890 C12 C 0.811314080 0.105766870 0.669995540 C13 C 0.719583310 0.069280860 0.742465300 C14 C 0.752754250 0.176525340 0.506786880 C15 C 0.811669910 0.130537490 0.470097200 C16 C 0.778662480 0.094799320 0.424806100 C17 C 0.843739280 0.055550910 0.396669900 C18 C 0.801831510 0.244235490 0.505351020 C19 C 0.760552760 0.304124440 0.489702470 C20 C 0.817354780 0.360523790 0.491221940 C21 C 0.764091100 0.150533060 0.565806800 C22 C 0.691082040 0.131607710 0.600983170 C23 C 0.716145860 0.109168000 0.653337450 H1 H 1.001008610 0.167652280 0.550239420 H2 H 1.045124500 0.085274060 0.471453460 H3 H 1.027018880 0.294598630 0.536346090 H4 H 0.957549580 0.122081370 0.647621770 H5 H 1.052194510 -0.004329450 0.377016920 H6 H 1.014051080 0.436476660 0.513697870 H7 H 0.867773490 0.073136470 0.747995340 H8 H 0.679005130 0.179160090 0.493876080 H9 H 0.705330700 0.097417320 0.411975960 H10 H 0.687223050 0.306741920 0.476868240 H11 H 0.617754700 0.134225120 0.588144150 H12 H 0.776167330 0.005535220 0.328701290 H13 H 0.738023230 0.446342050 0.465383340 H14 H 0.591745990 0.083002520 0.699680100 O1 O 0.937431120 -0.053558270 0.299823420 O2 O 0.887328900 0.525412420 0.479351220 O3 O 0.695204730 0.048181980 0.787081500 N1 N 0.983715510 0.009109530 0.376807970 N2 N 0.948040390 0.421431880 0.504649700 N3 N 0.811213650 0.081590290 0.723813040 N4 N 0.835054820 0.014422370 0.350786620 N5 N 0.799379800 0.426744730 0.478627990 N6 N 0.662552870 0.086902990 0.697791410 #END data_T2_01012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.4987 _cell_length_b 7.4829 _cell_length_c 26.4398 _cell_angle_alpha 84.8259 _cell_angle_beta 117.967 _cell_angle_gamma 79.3746 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308082370 0.989326430 0.816023550 C2 C 0.243639450 0.997261260 0.750160850 C3 C 0.222691220 1.145603490 0.708468160 C4 C 0.162268330 1.125612090 0.650495270 C5 C 0.067955990 1.162230660 0.550602300 C6 C 0.203783500 0.948746220 0.832872230 C7 C 0.149296550 1.056300110 0.860737820 C8 C 0.055341320 0.995496270 0.872343630 C9 C -0.100835650 0.956783190 0.900865980 C10 C 0.428840010 0.817116000 0.845248960 C11 C 0.563596880 0.814001400 0.883501880 C12 C 0.658931520 0.642507740 0.905493110 C13 C 0.852106550 0.399508090 0.953179710 C14 C 0.237887130 0.689780080 0.787081780 C15 C 0.205446310 0.834277590 0.734413720 C16 C 0.145001130 0.814073240 0.676436230 C17 C 0.123986460 0.962249520 0.634711500 C18 C 0.165589910 0.785761660 0.817124950 C19 C 0.071605570 0.724766510 0.828705430 C20 C 0.017058960 0.832133600 0.856559790 C21 C 0.390646560 0.654131240 0.829501650 C22 C 0.485906130 0.482469750 0.851469710 C23 C 0.620649810 0.479145440 0.889709400 H1 H 0.337746000 1.115925880 0.828253130 H2 H 0.252202250 1.271466220 0.720633750 H3 H 0.178799220 1.182170720 0.872899400 H4 H 0.593089540 0.939881410 0.895658900 H5 H 0.140799980 1.371872030 0.594697500 H6 H -0.013718160 1.183774010 0.915370170 H7 H 0.858690920 0.673605490 0.963249050 H8 H 0.208218190 0.563186770 0.774848340 H9 H 0.115518250 0.688189030 0.664278120 H10 H 0.042114450 0.598890050 0.816543410 H11 H 0.456404740 0.356602330 0.839303340 H12 H 0.029766560 0.898054060 0.548917970 H13 H -0.124749960 0.709953770 0.869591960 H14 H 0.747656930 0.199786590 0.917470500 O1 O 0.026444170 1.227559410 0.499796260 O2 O -0.176492430 0.980492710 0.920984840 O3 O 0.969357930 0.310427000 0.983863840 N1 N 0.127325360 1.243457200 0.598984010 N2 N -0.017223740 1.067527220 0.898929130 N3 N 0.798803600 0.590317540 0.943728390 N4 N 0.067526070 0.988271670 0.574328530 N5 N -0.077023840 0.812342250 0.874273320 N6 N 0.739003850 0.335132100 0.919072590 #END data_T2_01013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2524 _cell_length_b 12.5298 _cell_length_c 19.0499 _cell_angle_alpha 90.0 _cell_angle_beta 115.409 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.563175880 0.278828070 0.174514010 C2 C 0.579326120 0.163349770 0.154666640 C3 C 0.622431500 0.130850020 0.101343190 C4 C 0.630494990 0.021565490 0.091554790 C5 C 0.660654080 -0.146612840 0.054467200 C6 C 0.430612270 0.289798130 0.159489280 C7 C 0.348632280 0.363640230 0.110212200 C8 C 0.231589440 0.360726540 0.104479640 C9 C 0.030873960 0.388866950 0.074886230 C10 C 0.636971860 0.289936690 0.262381430 C11 C 0.728540240 0.363865310 0.299618490 C12 C 0.785094010 0.361032030 0.380419290 C13 C 0.904771020 0.389316230 0.510530700 C14 C 0.500834770 0.142243440 0.251996940 C15 C 0.545406290 0.089034080 0.196825290 C16 C 0.553434090 -0.020318200 0.187099400 C17 C 0.596496380 -0.052922990 0.133811470 C18 C 0.396692050 0.215481910 0.201648090 C19 C 0.279634200 0.212470260 0.195969250 C20 C 0.197590410 0.286237870 0.146736220 C21 C 0.603051830 0.215620400 0.304540350 C22 C 0.659542280 0.212696260 0.385374960 C23 C 0.751095500 0.286543740 0.422675920 H1 H 0.589522800 0.336549630 0.141765890 H2 H 0.648636910 0.188249370 0.068791030 H3 H 0.374834690 0.421034290 0.077655260 H4 H 0.754738770 0.421253420 0.267055820 H5 H 0.699090410 -0.008410150 0.006605160 H6 H 0.122528960 0.481830110 0.025305110 H7 H 0.922591220 0.482220730 0.424129660 H8 H 0.474487700 0.084516550 0.284741670 H9 H 0.527246680 -0.077708690 0.219666040 H10 H 0.253443810 0.155074610 0.228531180 H11 H 0.633347500 0.155294910 0.417931220 H12 H 0.600480370 -0.224457400 0.129166630 H13 H 0.023918780 0.265784610 0.147867750 H14 H 0.823979290 0.266174850 0.546691270 O1 O 0.686696760 -0.218919020 0.022318630 O2 O -0.070574210 0.424987310 0.046887210 O3 O 0.980262350 0.425490560 0.570714330 N1 N 0.668738550 -0.037124010 0.044282000 N2 N 0.129426230 0.421429690 0.061765060 N3 N 0.877762980 0.421816990 0.434818410 N4 N 0.615630020 -0.153480970 0.110290370 N5 N 0.076317330 0.305072260 0.127773030 N6 N 0.824654380 0.305459480 0.500826620 #END data_T2_01014 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 24.5871 _cell_length_b 24.5871 _cell_length_c 16.7316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285240070 -0.186014110 0.443494260 C2 C 0.242278030 -0.144433670 0.418211640 C3 C 0.191340090 -0.156303960 0.386400250 C4 C 0.157982760 -0.112520480 0.367139330 C5 C 0.088743540 -0.056010040 0.326093710 C6 C 0.336703900 -0.172002530 0.396426320 C7 C 0.365180560 -0.207057890 0.346281500 C8 C 0.411257850 -0.186465280 0.308692050 C9 C 0.488618340 -0.172757170 0.233832030 C10 C 0.298138940 -0.173897210 0.531142800 C11 C 0.294166990 -0.210538910 0.594277040 C12 C 0.307782930 -0.191532040 0.669993800 C13 C 0.325230020 -0.180749380 0.804250930 C14 C 0.316536270 -0.087000830 0.465848520 C15 C 0.259306410 -0.090560480 0.430374710 C16 C 0.225977960 -0.046718670 0.411141470 C17 C 0.175050690 -0.058522030 0.379330700 C18 C 0.353732390 -0.118128980 0.408589350 C19 C 0.399818700 -0.097471410 0.371022920 C20 C 0.428325880 -0.132466710 0.320883220 C21 C 0.315167410 -0.120023630 0.543305940 C22 C 0.328805000 -0.100953060 0.619018200 C23 C 0.324850840 -0.137533720 0.682185210 H1 H 0.272012010 -0.227859130 0.434045060 H2 H 0.178189760 -0.197911840 0.377015140 H3 H 0.352028000 -0.248664530 0.336891300 H4 H 0.281011990 -0.252144190 0.584880730 H5 H 0.081917410 -0.141120910 0.319280020 H6 H 0.448006810 -0.248004890 0.234820910 H7 H 0.298412240 -0.255317040 0.757033480 H8 H 0.329761540 -0.045154580 0.475294440 H9 H 0.239129590 -0.005112970 0.420543560 H10 H 0.412968160 -0.055864500 0.380420010 H11 H 0.341952340 -0.059344790 0.628409070 H12 H 0.131421330 0.015496700 0.354639830 H13 H 0.497511740 -0.091387620 0.270181770 H14 H 0.347917330 -0.098699650 0.792393040 O1 O 0.045794590 -0.039712940 0.300060940 O2 O 0.526632360 -0.180099850 0.189137300 O3 O 0.330143040 -0.189701790 0.875027940 N1 N 0.105888550 -0.109749890 0.335052410 N2 N 0.448319050 -0.209725270 0.256041440 N3 N 0.308407530 -0.216569730 0.744504940 N4 N 0.132550040 -0.025400000 0.354096380 N5 N 0.474980390 -0.125375220 0.275084930 N6 N 0.335068840 -0.132219620 0.763548700 #END data_T2_01015 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 43.2581 _cell_length_b 32.288 _cell_length_c 7.0397 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.887657450 0.706031040 0.631720360 C2 C 0.855610500 0.701631880 0.721331060 C3 C 0.827503450 0.708232440 0.630010190 C4 C 0.800765220 0.702583670 0.736718970 C5 C 0.750817190 0.697514880 0.847214150 C6 C 0.905234310 0.737208010 0.754619260 C7 C 0.918860470 0.773734360 0.691301540 C8 C 0.933867250 0.798014300 0.826017760 C9 C 0.960963200 0.848175020 0.988189630 C10 C 0.903802760 0.664339190 0.660141450 C11 C 0.916213600 0.639586670 0.517377060 C12 C 0.930002120 0.602571870 0.572624780 C13 C 0.954847960 0.539606580 0.588130220 C14 C 0.890105660 0.684229880 0.984048830 C15 C 0.856942650 0.689769810 0.913033300 C16 C 0.830213100 0.684103430 1.019958090 C17 C 0.802100440 0.690694010 0.928866850 C18 C 0.906566440 0.725345930 0.946322800 C19 C 0.921570090 0.749605090 1.081253540 C20 C 0.935202460 0.786124730 1.018166210 C21 C 0.905134870 0.652477020 0.851845050 C22 C 0.918923240 0.615457630 0.907326970 C23 C 0.931337350 0.590682220 0.764772210 H1 H 0.886621690 0.715245200 0.482817760 H2 H 0.826476370 0.717389870 0.481951590 H3 H 0.917831370 0.782893550 0.543245760 H4 H 0.915182240 0.648748060 0.369324570 H5 H 0.760547310 0.714555050 0.565236070 H6 H 0.952939210 0.852482510 0.694295640 H7 H 0.947332750 0.569987450 0.328042910 H8 H 0.891139340 0.675016490 1.132952970 H9 H 0.831243450 0.674938460 1.168006020 H10 H 0.922598470 0.740441870 1.229304260 H11 H 0.919949500 0.606296690 1.055381390 H12 H 0.764419930 0.680070230 1.122543580 H13 H 0.956812530 0.817997450 1.251602950 H14 H 0.951205980 0.535503040 0.885351240 O1 O 0.722865560 0.697998560 0.855178060 O2 O 0.975562740 0.879154450 1.024685220 O3 O 0.968195130 0.508114560 0.543635270 N1 N 0.769609490 0.706454130 0.691482850 N2 N 0.949566330 0.835472540 0.812208540 N3 N 0.944330740 0.571238430 0.469628510 N4 N 0.771695220 0.687881490 0.991633230 N5 N 0.951651920 0.816900090 1.112359330 N6 N 0.946416330 0.552665820 0.769779400 #END data_T2_01016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5535 _cell_length_b 9.8034 _cell_length_c 15.6271 _cell_angle_alpha 80.5598 _cell_angle_beta 92.3699 _cell_angle_gamma 85.4193 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597898810 0.683691070 0.709015740 C2 C 0.510606180 0.773438270 0.744551270 C3 C 0.409929530 0.818428870 0.704599400 C4 C 0.341622600 0.899618780 0.747635740 C5 C 0.201423530 1.033688930 0.790822830 C6 C 0.696889980 0.765482730 0.704153060 C7 C 0.752882410 0.803801710 0.630219740 C8 C 0.841284360 0.878303250 0.639271890 C9 C 0.990298180 1.000008690 0.619743310 C10 C 0.625606100 0.556145150 0.779325800 C11 C 0.621617370 0.418448420 0.768610040 C12 C 0.650014040 0.316893890 0.840895710 C13 C 0.688276660 0.113673060 0.938071740 C14 C 0.655525170 0.748049590 0.856676970 C15 C 0.541960900 0.808455600 0.824893930 C16 C 0.473708970 0.889659020 0.868027050 C17 C 0.373050140 0.934717490 0.828165210 C18 C 0.728244900 0.800500510 0.784496160 C19 C 0.816662300 0.875032730 0.793649110 C20 C 0.872712060 0.913402410 0.719801390 C21 C 0.656960940 0.591162790 0.859669030 C22 C 0.685397070 0.489679230 0.932038400 C23 C 0.681441550 0.351992430 0.921425010 H1 H 0.573541470 0.656494980 0.646609820 H2 H 0.385715980 0.791369860 0.642553820 H3 H 0.728664250 0.776752340 0.568172480 H4 H 0.597394140 0.391410530 0.706560650 H5 H 0.191783380 0.955930590 0.673365460 H6 H 0.914006330 0.925083450 0.516743820 H7 H 0.637480480 0.113659330 0.808174920 H8 H 0.679876870 0.775252530 0.919082240 H9 H 0.497925710 0.916688710 0.930080160 H10 H 0.840874580 0.902071910 0.855700580 H11 H 0.709604880 0.516729960 0.994087720 H12 H 0.282935980 1.057731540 0.906933740 H13 H 1.005160980 1.026882250 0.750312370 H14 H 0.728635410 0.215460280 1.041742880 O1 O 0.115323260 1.098035270 0.792436830 O2 O 1.063922670 1.057504800 0.586727270 O3 O 0.700710880 -0.008242380 0.969504220 N1 N 0.237972750 0.960602570 0.726784810 N2 N 0.913520920 0.931766130 0.580280390 N3 N 0.654896240 0.172774670 0.852872180 N4 N 0.287065130 1.015429470 0.852578310 N5 N 0.962613000 0.986593930 0.706073770 N6 N 0.703988270 0.227602130 0.978665810 #END data_T2_01017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.5934 _cell_length_b 12.5437 _cell_length_c 35.2432 _cell_angle_alpha 90.0 _cell_angle_beta 146.5709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.491526180 0.796240540 0.449936500 C2 C 0.462336570 0.877387320 0.401513080 C3 C 0.413256380 0.970545140 0.377230150 C4 C 0.393340390 1.034128730 0.333423270 C5 C 0.343830570 1.164386250 0.261082500 C6 C 0.452471590 0.688926870 0.412633670 C7 C 0.395082030 0.623582710 0.397694070 C8 C 0.366865340 0.528625960 0.363240180 C9 C 0.302048730 0.366292890 0.308171080 C10 C 0.595286970 0.786408690 0.511933490 C11 C 0.657983660 0.803074310 0.580485660 C12 C 0.749881070 0.790156590 0.629542300 C13 C 0.906745860 0.779240030 0.728598670 C14 C 0.543445030 0.743593160 0.415223770 C15 C 0.490585790 0.848741680 0.382625950 C16 C 0.470718920 0.912276350 0.338811090 C17 C 0.421655310 1.005416580 0.314492250 C18 C 0.480720830 0.660281030 0.393746320 C19 C 0.452545120 0.565313500 0.359274540 C20 C 0.395180060 0.499913600 0.344308930 C21 C 0.623536350 0.757762960 0.493046190 C22 C 0.715446270 0.744805230 0.542066250 C23 C 0.778196000 0.761444470 0.610611360 H1 H 0.469581810 0.818493260 0.464605200 H2 H 0.391448820 0.992668180 0.391824170 H3 H 0.373268530 0.645709280 0.412283190 H4 H 0.636163010 0.825204660 0.595068990 H5 H 0.317443590 1.172693020 0.303029030 H6 H 0.279200050 0.442031750 0.346145230 H7 H 0.832791840 0.820108500 0.731037830 H8 H 0.565385370 0.721345360 0.400551520 H9 H 0.492545430 0.890153560 0.324231520 H10 H 0.474365780 0.543194120 0.344690160 H11 H 0.737259770 0.722689020 0.527476070 H12 H 0.399568220 1.089416140 0.248121130 H13 H 0.361326000 0.358753040 0.291238460 H14 H 0.914916400 0.736829260 0.676130030 O1 O 0.308671620 1.244246750 0.226360830 O2 O 0.258450420 0.284565800 0.282998620 O3 O 0.985554480 0.781157630 0.788526750 N1 N 0.346672760 1.130145490 0.300513000 N2 N 0.310889600 0.446702290 0.340834390 N3 N 0.828706640 0.800315300 0.700857250 N4 N 0.390902980 1.085294780 0.270941270 N5 N 0.355119300 0.401851780 0.311262210 N6 N 0.872936660 0.755464890 0.671285210 #END data_T2_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 12.5531 _cell_length_b 22.0674 _cell_length_c 17.1371 _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 0.837590630 0.929074910 0.496546150 C2 C 0.833548590 0.891502250 0.421593220 C3 C 0.856154370 0.912413160 0.346784400 C4 C 0.847892370 0.870929720 0.285956960 C5 C 0.846099310 0.821611160 0.167581380 C6 C 0.727253090 0.923698820 0.533793810 C7 C 0.660448610 0.971689310 0.553342840 C8 C 0.562764190 0.957290120 0.586901620 C9 C 0.395952520 0.957956740 0.642725670 C10 C 0.914435680 0.896107310 0.551289890 C11 C 1.005045020 0.920890090 0.585524010 C12 C 1.064816640 0.883276670 0.633765100 C13 C 1.188607210 0.841098110 0.716682780 C14 C 0.782683170 0.818063310 0.521455630 C15 C 0.803673420 0.831100750 0.435146650 C16 C 0.795384310 0.789548430 0.374353670 C17 C 0.817947810 0.810387780 0.299541860 C18 C 0.697377580 0.863296940 0.547347250 C19 C 0.599677930 0.848823260 0.580912240 C20 C 0.532819250 0.896748080 0.600486510 C21 C 0.884560320 0.835705350 0.564843320 C22 C 0.944274460 0.798024760 0.613093300 C23 C 1.034872200 0.822734850 0.647350030 H1 H 0.860795300 0.975991110 0.486016010 H2 H 0.879236270 0.959061040 0.336322350 H3 H 0.683526600 1.018337070 0.542875330 H4 H 1.028118160 0.967537830 0.575050240 H5 H 0.886488240 0.913799510 0.176730720 H6 H 0.474382810 1.038624460 0.611733820 H7 H 1.200062130 0.931637000 0.679422140 H8 H 0.759477160 0.771146600 0.531980500 H9 H 0.772320720 0.742898980 0.384825940 H10 H 0.576610470 0.802173730 0.591379180 H11 H 0.921201740 0.751375230 0.623554320 H12 H 0.799636620 0.738203130 0.216132330 H13 H 0.387531460 0.863028180 0.651137260 H14 H 1.113209150 0.756040860 0.718825140 O1 O 0.853377550 0.811092350 0.098459510 O2 O 0.312110150 0.975041800 0.669815850 O3 O 1.265246670 0.834519000 0.758710740 N1 N 0.864332150 0.876359740 0.206022710 N2 N 0.478847850 0.993118840 0.612908190 N3 N 1.157615610 0.893050510 0.676241870 N4 N 0.817556400 0.781788360 0.227243470 N5 N 0.432071670 0.898547420 0.634128530 N6 N 1.110839700 0.798478970 0.697462260 #END data_T2_01019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.8828 _cell_length_b 16.6397 _cell_length_c 24.5189 _cell_angle_alpha 90.0 _cell_angle_beta 115.9567 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.022351030 0.538007710 0.267871360 C2 C 0.044452210 0.470789050 0.228904800 C3 C -0.042626810 0.395873320 0.218544320 C4 C -0.004204690 0.342800420 0.181540010 C5 C 0.011943530 0.235300440 0.124885680 C6 C 0.221617770 0.558105500 0.315617310 C7 C 0.283557120 0.556617050 0.378189250 C8 C 0.471022300 0.576996620 0.414131090 C9 C 0.762214570 0.605064400 0.492097610 C10 C -0.046344960 0.611735700 0.226670470 C11 C -0.209758040 0.655320950 0.214432610 C12 C -0.247707750 0.720779680 0.175543020 C13 C -0.372543820 0.832042020 0.115398610 C14 C 0.245633860 0.576905960 0.220468950 C15 C 0.165940580 0.491953790 0.203113120 C16 C 0.204496700 0.438925000 0.166080550 C17 C 0.117566030 0.364014340 0.155688340 C18 C 0.343107140 0.579270290 0.289825530 C19 C 0.530683140 0.599669040 0.325724860 C20 C 0.592793720 0.598210460 0.388279500 C21 C 0.075144240 0.632900510 0.200878570 C22 C 0.037366940 0.698372690 0.161968640 C23 C -0.125937360 0.741993610 0.149691390 H1 H -0.072013780 0.521565520 0.287904430 H2 H -0.136465360 0.379534590 0.238460490 H3 H 0.189723100 0.540272270 0.398105750 H4 H -0.303586300 0.638969180 0.234349760 H5 H -0.154338650 0.231758800 0.172454510 H6 H 0.532530420 0.570286670 0.508637590 H7 H -0.506350420 0.778066780 0.163761820 H8 H 0.339999550 0.593342810 0.200434990 H9 H 0.298310780 0.455277200 0.146158190 H10 H 0.624501740 0.616015330 0.305802870 H11 H 0.131192030 0.714712260 0.142047520 H12 H 0.198846430 0.293287630 0.097474090 H13 H 0.885715570 0.631817360 0.433657520 H14 H -0.153162940 0.839596720 0.088782410 O1 O -0.012762080 0.170077990 0.100737200 O2 O 0.889388420 0.614721370 0.542291010 O3 O -0.475121820 0.887618750 0.089314480 N1 N -0.065646420 0.265017970 0.162208590 N2 N 0.576848910 0.581660960 0.476669760 N3 N -0.394869240 0.776029390 0.154094790 N4 N 0.124569160 0.298155870 0.121826170 N5 N 0.767065090 0.614798370 0.436287410 N6 N -0.204653340 0.809166950 0.113712260 #END data_T2_01020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.028 _cell_length_b 23.7071 _cell_length_c 10.3551 _cell_angle_alpha 90.0 _cell_angle_beta 96.362 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168050670 0.602721930 0.350443990 C2 C 0.249191900 0.648825510 0.342076290 C3 C 0.235816790 0.698363800 0.270054410 C4 C 0.319407160 0.735125160 0.275267330 C5 C 0.431357460 0.808548590 0.251143090 C6 C 0.216873950 0.547977220 0.308393190 C7 C 0.176325120 0.512698870 0.208027130 C8 C 0.232731160 0.464622790 0.184902820 C9 C 0.294502300 0.381475910 0.108495640 C10 C 0.156044810 0.595807950 0.494872960 C11 C 0.064356980 0.600770740 0.551313400 C12 C 0.069613120 0.592950600 0.685032760 C13 C 0.036984190 0.584102940 0.898095540 C14 C 0.340552760 0.579972900 0.487894960 C15 C 0.343050360 0.636447670 0.416863640 C16 C 0.426737510 0.673185740 0.422181700 C17 C 0.413483820 0.722718570 0.350228580 C18 C 0.310733090 0.535599280 0.383180840 C19 C 0.367247930 0.487520650 0.360155950 C20 C 0.326808140 0.452216110 0.259863900 C21 C 0.249903990 0.583430060 0.569660820 C22 C 0.255278750 0.575592550 0.703441180 C23 C 0.163689550 0.580544020 0.759993920 H1 H 0.095148380 0.612337700 0.292351270 H2 H 0.163323670 0.707922890 0.212307200 H3 H 0.103836050 0.522260040 0.150273020 H4 H -0.008127390 0.610334170 0.493550930 H5 H 0.279965150 0.808187630 0.156634250 H6 H 0.154668440 0.417198700 0.026049170 H7 H -0.081079650 0.602716700 0.748920330 H8 H 0.413458310 0.570359900 0.545983290 H9 H 0.499220010 0.663626180 0.479952190 H10 H 0.439734410 0.477963110 0.417919640 H11 H 0.327769990 0.566036940 0.761196470 H12 H 0.552826090 0.772203520 0.374052280 H13 H 0.427528430 0.381213570 0.243468690 H14 H 0.191781090 0.566731340 0.966338100 O1 O 0.467203980 0.852521140 0.217123190 O2 O 0.302628890 0.338979690 0.045618990 O3 O -0.007007110 0.582652380 0.995061170 N1 N 0.332439080 0.787037010 0.216746680 N2 N 0.215245890 0.421315590 0.094586980 N3 N -0.005273920 0.594828070 0.770740420 N4 N 0.479394350 0.767656920 0.333842250 N5 N 0.362201570 0.401935630 0.211681970 N6 N 0.141681790 0.575448150 0.887835840 #END data_T2_01021 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 43.6544 _cell_length_b 33.7398 _cell_length_c 6.9855 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359953760 0.471639080 0.736287840 C2 C 0.342076820 0.433225900 0.768655800 C3 C 0.328083360 0.410448050 0.627434100 C4 C 0.312858190 0.376340060 0.686334320 C5 C 0.285289470 0.318338900 0.707669560 C6 C 0.344547680 0.503054900 0.861422540 C7 C 0.332627920 0.539005960 0.798219850 C8 C 0.319480470 0.563640580 0.935161630 C9 C 0.295750920 0.614050830 1.100521330 C10 C 0.391749840 0.464856000 0.822286760 C11 C 0.419518590 0.468671790 0.726156840 C12 C 0.446068670 0.461160110 0.830157080 C13 C 0.495604210 0.452239130 0.934717740 C14 C 0.357773310 0.451490060 1.092366700 C15 C 0.340890490 0.422262850 0.962398760 C16 C 0.325670160 0.388147660 1.021532960 C17 C 0.311669110 0.365351490 0.880527670 C18 C 0.343361290 0.492091780 1.055166760 C19 C 0.330214650 0.516705250 1.192322730 C20 C 0.318291310 0.552652040 1.129355460 C21 C 0.390563490 0.453892830 1.016031050 C22 C 0.417105300 0.446371290 1.120257620 C23 C 0.444879600 0.450171570 1.024350010 H1 H 0.360874460 0.480153690 0.585798010 H2 H 0.329002960 0.418914840 0.477805470 H3 H 0.333545310 0.547471540 0.648589100 H4 H 0.420433350 0.477136100 0.576523620 H5 H 0.293231420 0.346376760 0.443511720 H6 H 0.302811830 0.617103450 0.803171250 H7 H 0.485773780 0.468956190 0.651366180 H8 H 0.356851050 0.442973690 1.242853830 H9 H 0.324757230 0.379680480 1.171162690 H10 H 0.329299550 0.508236910 1.341950380 H11 H 0.416187580 0.437901860 1.269883350 H12 H 0.289782510 0.314505390 1.006751770 H13 H 0.299363430 0.585232710 1.366412500 H14 H 0.482324900 0.437085640 1.214607760 O1 O 0.270393490 0.289342810 0.665831690 O2 O 0.282980120 0.644926350 1.138224340 O3 O 0.523287400 0.450339990 0.938831380 N1 N 0.296791260 0.347495800 0.585684280 N2 N 0.305748620 0.600727270 0.922100730 N3 N 0.476888030 0.462165320 0.780121040 N4 N 0.294933820 0.330330790 0.889029850 N5 N 0.303890990 0.583562170 1.225446310 N6 N 0.475030480 0.445000140 1.083466850 #END data_T2_01022 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 20.3947 _cell_length_b 20.3947 _cell_length_c 25.3755 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180098630 -0.174846950 0.473735080 C2 C 0.245098400 -0.138031170 0.479137800 C3 C 0.252696550 -0.073820540 0.496675840 C4 C 0.316223220 -0.049113520 0.498790200 C5 C 0.409052030 0.013741490 0.509416570 C6 C 0.176244540 -0.197537240 0.416360970 C7 C 0.125936240 -0.183366910 0.381096210 C8 C 0.131541720 -0.208718000 0.330399160 C9 C 0.117471450 -0.238252580 0.243566310 C10 C 0.186990710 -0.237058760 0.506948900 C11 C 0.145734570 -0.256105670 0.547867980 C12 C 0.160397470 -0.314678090 0.573375820 C13 C 0.163046060 -0.405523600 0.627187730 C14 C 0.279592660 -0.245157410 0.446296320 C15 C 0.299233130 -0.176287260 0.464208360 C16 C 0.362813920 -0.151638390 0.466307370 C17 C 0.370483830 -0.087458540 0.483826080 C18 C 0.230379630 -0.235793520 0.401431380 C19 C 0.236054840 -0.261185500 0.350727460 C20 C 0.185802420 -0.247063020 0.315434870 C21 C 0.241125870 -0.275315080 0.492019380 C22 C 0.255852500 -0.333923820 0.517499290 C23 C 0.214657940 -0.353023080 0.558411750 H1 H 0.138051130 -0.145129950 0.485331320 H2 H 0.210886030 -0.044279970 0.508209940 H3 H 0.084128120 -0.153822110 0.392628890 H4 H 0.103929100 -0.226555930 0.559398840 H5 H 0.315220200 0.050442780 0.526944200 H6 H 0.048274180 -0.180264050 0.283559440 H7 H 0.090008250 -0.333388300 0.634768610 H8 H 0.321642730 -0.274870670 0.434699890 H9 H 0.404621110 -0.181188540 0.454781350 H10 H 0.277864380 -0.290731480 0.339200030 H11 H 0.297664570 -0.363465070 0.505969800 H12 H 0.472598200 -0.060773330 0.483542080 H13 H 0.205651360 -0.291481470 0.240157280 H14 H 0.247385540 -0.444605210 0.591365690 O1 O 0.445332970 0.059039690 0.519416760 O2 O 0.094713340 -0.243985120 0.199749060 O3 O 0.149533380 -0.445098090 0.661042260 N1 N 0.340927030 0.011543520 0.514012480 N2 N 0.091234140 -0.204248540 0.286351460 N3 N 0.130259410 -0.347488150 0.614854750 N4 N 0.425686420 -0.048354520 0.490637340 N5 N 0.175993770 -0.264146260 0.262976160 N6 N 0.215019120 -0.407386010 0.591479580 #END data_T2_01023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4428 _cell_length_b 6.9559 _cell_length_c 44.3835 _cell_angle_alpha 90.0 _cell_angle_beta 71.7806 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132830610 0.250512400 0.588211520 C2 C 0.257998590 0.215578710 0.570391670 C3 C 0.336965200 0.355391130 0.555660330 C4 C 0.447200130 0.294193240 0.540631300 C5 C 0.637001510 0.269004250 0.513016540 C6 C 0.066433660 0.122251740 0.572324670 C7 C -0.015707990 0.183573340 0.559214510 C8 C -0.066623240 0.043862460 0.545810730 C9 C -0.174235450 -0.126220280 0.521200210 C10 C 0.112076150 0.169125900 0.621568100 C11 C 0.068357160 0.269881540 0.649862950 C12 C 0.055883450 0.169620560 0.677873600 C13 C 0.019225100 0.072348560 0.729696900 C14 C 0.188423960 -0.107145600 0.587693250 C15 C 0.288246810 0.020976560 0.570109720 C16 C 0.398494370 -0.040455440 0.555086770 C17 C 0.477518730 0.099138720 0.540348710 C18 C 0.096682090 -0.072351660 0.572042680 C19 C 0.045822040 -0.212277280 0.558640910 C20 C -0.036304630 -0.151192540 0.545528060 C21 C 0.142324690 -0.025477570 0.621286140 C22 C 0.129886720 -0.125966970 0.649289300 C23 C 0.086201920 -0.025433550 0.677591030 H1 H 0.109338810 0.401669480 0.588429720 H2 H 0.313600300 0.505683830 0.555881580 H3 H -0.039066910 0.333867850 0.559433470 H4 H 0.045004870 0.420178120 0.650079210 H5 H 0.552780100 0.535200020 0.519758980 H6 H -0.189917460 0.173368660 0.527254170 H7 H -0.012776400 0.355169860 0.718129090 H8 H 0.211922420 -0.258300200 0.587473440 H9 H 0.421852170 -0.190748200 0.554872440 H10 H 0.069185650 -0.362568290 0.558424340 H11 H 0.153256440 -0.276256460 0.649070030 H12 H 0.640716600 -0.030537800 0.518939260 H13 H -0.101983250 -0.392370330 0.526434980 H14 H 0.075157840 -0.210569510 0.717309400 O1 O 0.733444710 0.308951710 0.497844840 O2 O -0.242048760 -0.166292990 0.507692780 O3 O -0.009371540 0.072497800 0.758393220 N1 N 0.544885200 0.393004030 0.524006070 N2 N -0.149812060 0.054555470 0.531012850 N3 N 0.015849070 0.224592860 0.709553800 N4 N 0.592245230 0.088313210 0.523564660 N5 N -0.102451570 -0.250135390 0.530571230 N6 N 0.063209660 -0.080098210 0.709112280 #END data_T2_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 30.2381 _cell_length_b 12.5391 _cell_length_c 13.0328 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359734310 0.865645940 0.150580830 C2 C 0.375742460 0.782315020 0.073323200 C3 C 0.396548070 0.686425090 0.097036370 C4 C 0.408620720 0.621174080 0.015374350 C5 C 0.434724710 0.487373120 -0.089338640 C6 C 0.382386190 0.970299580 0.120985090 C7 C 0.408785670 1.032510600 0.184780840 C8 C 0.426448290 1.125399480 0.143211680 C9 C 0.462862490 1.283450820 0.112496900 C10 C 0.310432970 0.881619440 0.129233960 C11 C 0.276330240 0.869221550 0.199953930 C12 C 0.233476490 0.887473980 0.165308910 C13 C 0.158202210 0.907770920 0.147371260 C14 C 0.344182160 0.920189480 -0.036891660 C15 C 0.367280460 0.811992350 -0.028680720 C16 C 0.379335310 0.746792500 -0.110453270 C17 C 0.400139030 0.650920340 -0.086866720 C18 C 0.373924230 0.999977110 0.018980480 C19 C 0.391572740 1.092878460 -0.022711050 C20 C 0.417966720 1.155145940 0.040970370 C21 C 0.301970920 0.911296890 0.027229290 C22 C 0.259117490 0.929589250 -0.007536780 C23 C 0.224994780 0.917220200 0.063068090 H1 H 0.366308090 0.842591740 0.229810560 H2 H 0.403078600 0.663505850 0.175817210 H3 H 0.415319120 1.009587450 0.263559330 H4 H 0.282867200 0.846294190 0.278729790 H5 H 0.440030320 0.478502640 0.071284440 H6 H 0.465786670 1.207319050 0.256068600 H7 H 0.186874180 0.863359930 0.287987560 H8 H 0.337610370 0.943238510 -0.116123650 H9 H 0.372795350 0.769712680 -0.189229650 H10 H 0.385035670 1.115794850 -0.101489730 H11 H 0.252583950 0.952502030 -0.086318110 H12 H 0.415430070 0.564778840 -0.225256560 H13 H 0.441185780 1.293597150 -0.040471750 H14 H 0.162274000 0.949638470 -0.008553070 O1 O 0.451482020 0.405270300 -0.118934220 O2 O 0.485306770 1.362528720 0.123771100 O3 O 0.118974600 0.910747990 0.165690870 N1 N 0.429454010 0.522397890 0.011517870 N2 N 0.453551400 1.204114760 0.184357810 N3 N 0.192663340 0.882414630 0.214222530 N4 N 0.416204920 0.568863960 -0.148190870 N5 N 0.440302560 1.250580590 0.024648800 N6 N 0.179414360 0.928880360 0.054513410 #END data_T2_01025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4546 _cell_length_b 16.2793 _cell_length_c 24.902 _cell_angle_alpha 90.0 _cell_angle_beta 38.9533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168821690 0.258730090 0.162823520 C2 C 0.333144080 0.315838240 0.143309580 C3 C 0.297819070 0.398577730 0.165002800 C4 C 0.468643590 0.440078310 0.141443570 C5 C 0.693940090 0.534686470 0.117703430 C6 C 0.297085020 0.223593200 0.076906150 C7 C 0.231449730 0.228759070 0.042742530 C8 C 0.371946220 0.192660540 -0.036680120 C9 C 0.541248670 0.144049980 -0.163507230 C10 C 0.127014130 0.186555040 0.213214220 C11 C -0.081612650 0.160599380 0.293678080 C12 C -0.084140440 0.093377520 0.328913260 C13 C -0.178799660 -0.012670830 0.413699190 C14 C 0.535562320 0.185324070 0.082321650 C15 C 0.532687820 0.275897790 0.099508480 C16 C 0.703717840 0.317333770 0.075905500 C17 C 0.668651210 0.400045030 0.097540690 C18 C 0.496630230 0.183652590 0.033104650 C19 C 0.637352910 0.147514390 -0.046355700 C20 C 0.571954590 0.152627260 -0.080583340 C21 C 0.326559370 0.146614410 0.169412810 C22 C 0.324288400 0.079355150 0.204580210 C23 C 0.115866670 0.053344290 0.285010500 H1 H 0.013830850 0.289756030 0.196845010 H2 H 0.143696580 0.429418060 0.198837780 H3 H 0.077336320 0.259604910 0.076574200 H4 H -0.235715470 0.191451600 0.327505700 H5 H 0.375008490 0.566322660 0.181784520 H6 H 0.235206920 0.208686680 -0.075660210 H7 H -0.423979050 0.065226280 0.452773320 H8 H 0.690559980 0.154303170 0.048298710 H9 H 0.857814440 0.286481890 0.042084630 H10 H 0.791458440 0.116667900 -0.080179830 H11 H 0.478404730 0.048514720 0.170751730 H12 H 0.955112710 0.450210020 0.054448060 H13 H 0.815309190 0.092572240 -0.202996340 H14 H 0.156125170 -0.050887580 0.325435950 O1 O 0.763130740 0.597985960 0.116715820 O2 O 0.579496920 0.128246090 -0.221415880 O3 O -0.286294520 -0.060171500 0.472649250 N1 N 0.488617860 0.521033010 0.152701300 N2 N 0.357866260 0.186515580 -0.088114660 N3 N -0.258729720 0.052309710 0.406160200 N4 N 0.801045750 0.458497790 0.084121480 N5 N 0.670295100 0.123980790 -0.156694830 N6 N 0.053699080 -0.010225230 0.337580200 #END data_T2_01026 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 32.3215 _cell_length_b 32.3215 _cell_length_c 12.4602 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605977440 0.069061150 0.239592530 C2 C 0.611242730 0.048309340 0.349078360 C3 C 0.645867600 0.051184280 0.415060500 C4 C 0.644612310 0.029915750 0.512072880 C5 C 0.657965600 0.001195400 0.677568560 C6 C 0.596384220 0.034307600 0.160060260 C7 C 0.618516020 0.025401750 0.067072240 C8 C 0.604761310 -0.007646820 0.005076200 C9 C 0.595043830 -0.058101970 -0.122884920 C10 C 0.566639220 0.095202320 0.247376250 C11 C 0.563763780 0.137501880 0.227850700 C12 C 0.524997180 0.155671420 0.239343930 C13 C 0.469118470 0.199744180 0.247020190 C14 C 0.542127820 0.026114090 0.294772140 C15 C 0.576502030 0.024941840 0.379101500 C16 C 0.575200470 0.003651640 0.476131790 C17 C 0.609790850 0.006493940 0.542165880 C18 C 0.561643340 0.010939890 0.190083570 C19 C 0.547848180 -0.022131400 0.128144370 C20 C 0.569939840 -0.031068800 0.035169140 C21 C 0.531898310 0.071834650 0.277399700 C22 C 0.493096350 0.089968920 0.288922300 C23 C 0.490175780 0.132249690 0.269436840 H1 H 0.632962800 0.087211040 0.216274860 H2 H 0.672695520 0.069234920 0.391872420 H3 H 0.645345880 0.043450260 0.043888160 H4 H 0.590595950 0.155547830 0.204670930 H5 H 0.701372850 0.039082630 0.599250750 H6 H 0.643765240 -0.015201440 -0.133571910 H7 H 0.528485010 0.220854620 0.205100810 H8 H 0.515144020 0.007962890 0.318095060 H9 H 0.548367430 -0.014391600 0.499318680 H10 H 0.521017050 -0.040176740 0.151335140 H11 H 0.466267440 0.071920950 0.312116850 H12 H 0.600376460 -0.028850270 0.686532870 H13 H 0.542768280 -0.083133970 -0.046291620 H14 H 0.427488370 0.152921490 0.292380700 O1 O 0.674954450 -0.008197700 0.760651680 O2 O 0.599287610 -0.079493020 -0.201868730 O3 O 0.447876530 0.230550950 0.242968600 N1 N 0.673105210 0.026157540 0.595111290 N2 N 0.619223400 -0.024622830 -0.090352700 N3 N 0.511390050 0.196176940 0.226402380 N4 N 0.618711290 -0.010429190 0.642118950 N5 N 0.564829620 -0.061209790 -0.043344750 N6 N 0.456996160 0.159590080 0.273410500 #END data_T2_01027 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 19.7445 _cell_length_b 19.7445 _cell_length_c 26.6999 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.096757680 0.816793610 0.094731800 C2 C 0.123103540 0.869854440 0.057811620 C3 C 0.107375370 0.873518690 0.007071830 C4 C 0.136645890 0.925864260 -0.020276240 C5 C 0.171033480 1.001213340 -0.080968350 C6 C 0.159403260 0.783560410 0.117803340 C7 C 0.174211470 0.714645610 0.117514130 C8 C 0.234020640 0.694397680 0.140632810 C9 C 0.324759810 0.635774670 0.173082920 C10 C 0.062501330 0.856197110 0.137058400 C11 C -0.004176960 0.848378060 0.152945560 C12 C -0.025875370 0.889244120 0.192240880 C13 C -0.085566590 0.943415400 0.254544400 C14 C 0.176808860 0.903402340 0.136371140 C15 C 0.166659410 0.916978310 0.080467720 C16 C 0.195973860 0.969374980 0.053157230 C17 C 0.180303000 0.973097710 0.002432520 C18 C 0.202959510 0.830684540 0.140459540 C19 C 0.262810890 0.810502990 0.163599930 C20 C 0.277678010 0.741631120 0.163341570 C21 C 0.106057530 0.903321370 0.159714620 C22 C 0.084422090 0.944234780 0.199031110 C23 C 0.017781610 0.936477480 0.214949620 H1 H 0.062926690 0.780191150 0.077132280 H2 H 0.073731420 0.837126360 -0.010422110 H3 H 0.140570300 0.678253670 0.100016830 H4 H -0.037814740 0.811986310 0.135444370 H5 H 0.104826540 0.920791660 -0.097294500 H6 H 0.245559680 0.586231050 0.135294550 H7 H -0.130093090 0.867885110 0.209861500 H8 H 0.210641330 0.940006170 0.153967530 H9 H 0.229607030 1.005771270 0.070658000 H10 H 0.296446840 0.846899610 0.181097400 H11 H 0.118061610 0.980631410 0.216524910 H12 H 0.231450110 1.057788010 -0.031429930 H13 H 0.372182880 0.723226920 0.201160220 H14 H -0.003468980 1.004880510 0.275726840 O1 O 0.177968880 1.029781800 -0.120754740 O2 O 0.362808360 0.590357940 0.184740860 O3 O -0.130587760 0.960297170 0.282674420 N1 N 0.132008940 0.944053030 -0.070470250 N2 N 0.263653720 0.631110810 0.147084000 N3 N -0.087718240 0.894549480 0.216842760 N4 N 0.200204830 1.017835500 -0.034997320 N5 N 0.331849900 0.704893280 0.182556670 N6 N -0.019522150 0.968332140 0.252315510 #END data_T2_01028 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 26.7805 _cell_length_b 26.7805 _cell_length_c 12.0292 _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 -0.112265980 0.627801040 0.325867170 C2 C -0.143310320 0.645672750 0.424917030 C3 C -0.125899110 0.652828010 0.532759500 C4 C -0.160193120 0.669354770 0.611449670 C5 C -0.200915220 0.695755920 0.769421810 C6 C -0.138609440 0.581276570 0.281111330 C7 C -0.117246590 0.534267460 0.268018890 C8 C -0.147587170 0.496620980 0.225735960 C9 C -0.181009690 0.423048560 0.160437730 C10 C -0.117783010 0.667863740 0.236063010 C11 C -0.078910010 0.693675020 0.185125980 C12 C -0.091736220 0.728869070 0.104997760 C13 C -0.092834780 0.789732370 -0.030142380 C14 C -0.204255730 0.644477330 0.273950740 C15 C -0.193362010 0.654746350 0.396669030 C16 C -0.227710930 0.671284930 0.475299600 C17 C -0.210361170 0.678449500 0.583136030 C18 C -0.188661460 0.590350150 0.252863250 C19 C -0.219059480 0.552724610 0.210558600 C20 C -0.197755350 0.505715580 0.197422370 C21 C -0.167835050 0.676937410 0.207814910 C22 C -0.180722360 0.712131950 0.127665970 C23 C -0.141904140 0.737963790 0.076684120 H1 H -0.073389120 0.620753200 0.347812300 H2 H -0.087242150 0.645824020 0.554567200 H3 H -0.078590750 0.527262290 0.289834610 H4 H -0.040255470 0.686668300 0.206950920 H5 H -0.124556780 0.677530030 0.770807920 H6 H -0.106331680 0.427867230 0.213270770 H7 H -0.025609890 0.763570610 0.038821140 H8 H -0.243133450 0.651525210 0.252013090 H9 H -0.266364700 0.678296340 0.453475660 H10 H -0.257714370 0.559734840 0.188742490 H11 H -0.219378600 0.719140450 0.105858660 H12 H -0.270064660 0.703908390 0.688687060 H13 H -0.251839350 0.454245530 0.131147320 H14 H -0.171117820 0.789948210 -0.043301510 O1 O -0.209551100 0.707824450 0.864477000 O2 O -0.185611980 0.379910600 0.132176310 O3 O -0.079589910 0.820838120 -0.096939390 N1 N -0.155602690 0.680093000 0.724079750 N2 N -0.138557310 0.446560080 0.202582360 N3 N -0.063050870 0.760559240 0.039380850 N4 N -0.233969190 0.694299710 0.679851510 N5 N -0.216923940 0.460766650 0.158354750 N6 N -0.141417530 0.774765970 -0.004846910 #END data_T2_01029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.9264 _cell_length_b 11.2134 _cell_length_c 20.9101 _cell_angle_alpha 90.0 _cell_angle_beta 130.3159 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395158170 0.979155200 0.640467170 C2 C 0.414247800 0.948848260 0.593202800 C3 C 0.448116470 0.857070850 0.612876480 C4 C 0.460811310 0.844025850 0.561931030 C5 C 0.493496020 0.785587070 0.498747220 C6 C 0.409339290 1.109885710 0.666711560 C7 C 0.439086660 1.153551160 0.748213720 C8 C 0.447653270 1.275978870 0.759106440 C9 C 0.472712480 1.467552510 0.810043530 C10 C 0.336106420 0.974527490 0.575556850 C11 C 0.304278260 0.904342160 0.580395620 C12 C 0.251255650 0.912883520 0.514604000 C13 C 0.162646720 0.894264850 0.424010710 C14 C 0.357467550 1.119250780 0.514818560 C15 C 0.393740210 1.025074460 0.524837260 C16 C 0.406401390 1.012124960 0.473811850 C17 C 0.440256040 0.920429180 0.493406520 C18 C 0.388831660 1.186112480 0.598345660 C19 C 0.397371200 1.308606770 0.609147580 C20 C 0.427098100 1.352382600 0.690581940 C21 C 0.315598720 1.050754160 0.507190810 C22 C 0.262563100 1.059397100 0.441330390 C23 C 0.230700390 0.989286700 0.446079610 H1 H 0.411088530 0.919945760 0.693569490 H2 H 0.463949390 0.798197270 0.665672160 H3 H 0.454923050 1.094676890 0.801010400 H4 H 0.320118780 0.845467380 0.633193700 H5 H 0.513402560 0.697060760 0.604787480 H6 H 0.494370610 1.321402810 0.889778840 H7 H 0.210511330 0.796541570 0.536360160 H8 H 0.341539680 1.178457640 0.461715980 H9 H 0.390558070 1.070991170 0.421008760 H10 H 0.381531280 1.367472350 0.556345490 H11 H 0.246727280 1.118262780 0.388529830 H12 H 0.453784010 0.918661700 0.406038440 H13 H 0.434751210 1.543004880 0.691029870 H14 H 0.150892670 1.018144630 0.337611880 O1 O 0.517221120 0.732218910 0.482775600 O2 O 0.492218540 1.552252290 0.857091370 O3 O 0.119390070 0.862871510 0.392895510 N1 N 0.492710660 0.763777490 0.563596630 N2 N 0.474914710 1.347776490 0.830174960 N3 N 0.209397540 0.856859360 0.499606920 N4 N 0.460601650 0.883125650 0.456555830 N5 N 0.442806000 1.467124730 0.723134240 N6 N 0.177288670 0.976207480 0.392565950 #END data_T2_01030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5289 _cell_length_b 9.2811 _cell_length_c 42.7515 _cell_angle_alpha 121.0953 _cell_angle_beta 160.6614 _cell_angle_gamma 52.6444 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832043340 0.513270480 0.204464760 C2 C 0.890252930 0.528368950 0.257284300 C3 C 0.725959040 0.686798860 0.247884510 C4 C 0.814953450 0.672075320 0.302414410 C5 C 0.868671090 0.720516260 0.375161160 C6 C 1.198911660 0.445046870 0.283026670 C7 C 1.294239740 0.533412270 0.295287790 C8 C 1.642898510 0.448594840 0.371476060 C9 C 2.175798280 0.367666670 0.484181250 C10 C 0.715093880 0.355678370 0.150841550 C11 C 0.403541620 0.368918390 0.051951520 C12 C 0.345207620 0.208964320 0.016961100 C13 C 0.126957360 -0.010632700 -0.075524220 C14 C 1.282675990 0.205148730 0.318187990 C15 C 1.135442530 0.360719410 0.319161130 C16 C 1.224707290 0.345777600 0.373750310 C17 C 1.060712880 0.504036020 0.364435060 C18 C 1.444103210 0.277396380 0.344904010 C19 C 1.792993110 0.192387590 0.421154940 C20 C 1.888659310 0.280555360 0.433497070 C21 C 0.960285160 0.188027700 0.212718840 C22 C 0.902292800 0.027895640 0.177818090 C23 C 0.590966420 0.040925330 0.078981570 H1 H 0.641595040 0.643494210 0.156403870 H2 H 0.536574850 0.816266740 0.200088280 H3 H 1.104864230 0.662887620 0.247496370 H4 H 0.214176990 0.498402540 0.004165850 H5 H 0.528208630 0.933676090 0.275598020 H6 H 1.724875490 0.610631620 0.375399810 H7 H -0.150853770 0.264318040 -0.137005240 H8 H 1.473126330 0.074931300 0.366251900 H9 H 1.414046490 0.216291610 0.421530170 H10 H 1.982340940 0.062908920 0.468939550 H11 H 1.091652860 -0.101574670 0.225608630 H12 H 1.241011880 0.446293710 0.455483460 H13 H 2.437678760 0.123246880 0.555284380 H14 H 0.561953760 -0.223065720 0.042880620 O1 O 0.830477000 0.793665080 0.398209240 O2 O 2.402207180 0.369355740 0.529285000 O3 O -0.061454490 -0.085495430 -0.143724710 N1 N 0.703801570 0.799848360 0.310358140 N2 N 1.823161700 0.497690730 0.403720000 N3 N 0.068694650 0.173741700 -0.075569180 N4 N 1.087697460 0.537357450 0.407239320 N5 N 2.207058710 0.235200300 0.500601680 N6 N 0.452591180 -0.088749140 0.021312350 #END data_T2_01031 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 21.358 _cell_length_b 35.9473 _cell_length_c 13.6931 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495329770 0.773977100 0.534189260 C2 C 0.458524630 0.790529700 0.448775150 C3 C 0.454458060 0.775659420 0.355146020 C4 C 0.418429390 0.794991660 0.287409340 C5 C 0.365898330 0.815743070 0.151076890 C6 C 0.540393290 0.804401710 0.568246850 C7 C 0.605185800 0.801200820 0.575087660 C8 C 0.638028470 0.832203700 0.607853490 C9 C 0.712597660 0.874490110 0.657011580 C10 C 0.448177280 0.768609070 0.617085560 C11 C 0.435412290 0.735309500 0.664963710 C12 C 0.390675500 0.736205740 0.738769700 C13 C 0.322062160 0.722927410 0.863666870 C14 C 0.438462940 0.834827060 0.580300090 C15 C 0.427583350 0.823638210 0.473864290 C16 C 0.391519310 0.843006530 0.406180430 C17 C 0.387416120 0.828177120 0.312556780 C18 C 0.509451870 0.837510470 0.593336040 C19 C 0.542246340 0.868548650 0.626122410 C20 C 0.607015300 0.865389300 0.633000880 C21 C 0.417235750 0.801717820 0.642174780 C22 C 0.372473310 0.802656990 0.715998220 C23 C 0.359662300 0.769391120 0.763917150 H1 H 0.519362910 0.748260570 0.514698200 H2 H 0.478350920 0.750087460 0.335777280 H3 H 0.629079340 0.775629870 0.555711750 H4 H 0.459306870 0.709739790 0.645579550 H5 H 0.419407250 0.766658660 0.148929770 H6 H 0.736810540 0.820440370 0.612123800 H7 H 0.379268460 0.681685050 0.801293930 H8 H 0.414429210 0.860544130 0.599784590 H9 H 0.367619490 0.868574540 0.425564210 H10 H 0.518347220 0.894117640 0.645499190 H11 H 0.348575440 0.828227310 0.735367090 H12 H 0.329456170 0.862910110 0.221867400 H13 H 0.646859690 0.916691720 0.685063710 H14 H 0.289318300 0.777936750 0.874233070 O1 O 0.345452060 0.818039620 0.068846090 O2 O 0.762339300 0.888676840 0.677232000 O3 O 0.292726870 0.706430450 0.925683960 N1 N 0.404625270 0.788192380 0.189791530 N2 N 0.701520740 0.838500850 0.623043320 N3 N 0.367097130 0.708714240 0.800009890 N4 N 0.356180050 0.840030730 0.229073920 N5 N 0.653075610 0.890339320 0.662325140 N6 N 0.318651800 0.760552680 0.839291860 #END data_T2_01032 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 37.6624 _cell_length_b 11.6823 _cell_length_c 11.5266 _cell_angle_alpha 90.0 _cell_angle_beta 145.7314 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148742600 0.338191720 0.992308550 C2 C 0.219910600 0.353024370 1.200020730 C3 C 0.249828410 0.398155950 1.378053520 C4 C 0.315320430 0.404460190 1.552150960 C5 C 0.420664640 0.433071970 1.875187460 C6 C 0.131450300 0.402961540 0.834752360 C7 C 0.086973280 0.490107200 0.705589130 C8 C 0.078050380 0.538422690 0.572410660 C9 C 0.046054970 0.644552710 0.328351600 C10 C 0.138134280 0.211311910 0.937314280 C11 C 0.099298250 0.137300490 0.894473810 C12 C 0.096022110 0.024419520 0.847657690 C13 C 0.074451410 -0.166954320 0.763000320 C14 C 0.212015600 0.269079660 0.985233340 C15 C 0.254337390 0.315420320 1.196170750 C16 C 0.319857240 0.321664390 1.370222680 C17 C 0.349827290 0.366768670 1.548292160 C18 C 0.165877330 0.365357430 0.830902400 C19 C 0.157002950 0.413614880 0.697758610 C20 C 0.112557310 0.500731430 0.568551740 C21 C 0.172561380 0.173707600 0.933464490 C22 C 0.169327490 0.060808800 0.886643060 C23 C 0.130528860 -0.013272000 0.843798810 H1 H 0.122003580 0.367402300 0.995305010 H2 H 0.223237480 0.427186420 1.381020450 H3 H 0.060385740 0.519144130 0.708566750 H4 H 0.072714540 0.166345250 0.897463310 H5 H 0.350318520 0.476792890 1.805882180 H6 H 0.007357850 0.670395600 0.389735640 H7 H 0.033368740 -0.072533720 0.787708550 H8 H 0.238758150 0.239872930 0.982249080 H9 H 0.346442910 0.292611050 1.367244350 H10 H 0.183591940 0.384567910 0.694790700 H11 H 0.195920080 0.031769790 0.883685930 H12 H 0.450402630 0.367472320 1.794690420 H13 H 0.107440760 0.561073770 0.378539540 H14 H 0.133451840 -0.181853790 0.776512340 O1 O 0.469311310 0.459279270 2.054644480 O2 O 0.018849860 0.713553710 0.194612800 O3 O 0.053020230 -0.262234840 0.717350730 N1 N 0.359192810 0.443903030 1.750859150 N2 N 0.038398730 0.625007700 0.426236340 N3 N 0.062713500 -0.069905010 0.798429280 N4 N 0.413095250 0.385025780 1.744831320 N5 N 0.092301480 0.566131020 0.420209280 N6 N 0.116616290 -0.128782070 0.792402330 #END data_T2_01033 loop_ _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 24.1478 _cell_length_b 23.879 _cell_length_c 13.3951 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173369920 0.649034060 0.283323670 C2 C 0.223802070 0.670881060 0.226240530 C3 C 0.266106890 0.703721390 0.265634030 C4 C 0.308554800 0.719363330 0.201188780 C5 C 0.386832040 0.755752960 0.127577480 C6 C 0.122517950 0.669929100 0.226316100 C7 C 0.079639270 0.701976560 0.265769310 C8 C 0.036883250 0.716818850 0.201385370 C9 C -0.042086200 0.751725050 0.127893880 C10 C 0.173955420 0.585346100 0.271082520 C11 C 0.174350720 0.546273590 0.348176200 C12 C 0.174884070 0.489979790 0.321442300 C13 C 0.175812390 0.393598120 0.317436830 C14 C 0.173609260 0.618415160 0.098580400 C15 C 0.223932220 0.654221190 0.125721550 C16 C 0.266371770 0.669833120 0.061165040 C17 C 0.308685300 0.702664720 0.100436140 C18 C 0.122648090 0.653269220 0.125796440 C19 C 0.079904240 0.668087960 0.061298130 C20 C 0.037013660 0.700120370 0.100632430 C21 C 0.174085630 0.568686150 0.170562830 C22 C 0.174615590 0.512385280 0.143706130 C23 C 0.175014550 0.473281180 0.220689890 H1 H 0.173270130 0.661975800 0.361400390 H2 H 0.266006190 0.716582030 0.343268800 H3 H 0.079540500 0.714840990 0.343402090 H4 H 0.174254010 0.559142600 0.425806670 H5 H 0.368615860 0.769657010 0.279045070 H6 H -0.024062510 0.765964420 0.279337460 H7 H 0.175436450 0.438105310 0.452860630 H8 H 0.173711710 0.605476080 0.020502290 H9 H 0.266472480 0.656960780 -0.016463580 H10 H 0.080006830 0.655219360 -0.016332440 H11 H 0.174719940 0.499521220 0.066073080 H12 H 0.368994400 0.721224370 -0.013178860 H13 H -0.023684930 0.717530890 -0.012886180 H14 H 0.175813760 0.389672630 0.160636490 O1 O 0.430023360 0.780459150 0.114746360 O2 O -0.085736820 0.775603310 0.115133310 O3 O 0.176298850 0.344983870 0.343043890 N1 N 0.356083100 0.751258610 0.215376880 N2 N -0.011218830 0.747811480 0.215646640 N3 N 0.175371060 0.441138430 0.377956930 N4 N 0.356286930 0.725174010 0.057993190 N5 N -0.011014880 0.721727210 0.058262680 N6 N 0.175575090 0.415053990 0.220572910 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.1351 _cell_length_b 16.5044 _cell_length_c 7.2299 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211210160 0.921148940 0.112799100 C2 C 0.187207070 1.004269960 0.170761510 C3 C 0.155747740 1.058169320 0.058330500 C4 C 0.137663650 1.131084850 0.137412890 C5 C 0.098457100 1.257368580 0.199741250 C6 C 0.279051880 0.922239780 0.153030680 C7 C 0.324841680 0.907158240 0.025679260 C8 C 0.384021890 0.911069000 0.089847150 C9 C 0.487404150 0.909991830 0.124653990 C10 C 0.183641500 0.860042910 0.247641840 C11 C 0.149185770 0.792683530 0.199847720 C12 C 0.128096930 0.744308690 0.343590430 C13 C 0.083332630 0.646736810 0.525260800 C14 C 0.235010880 0.954947820 0.453561990 C15 C 0.200157070 1.022659810 0.356171030 C16 C 0.182089730 1.095576920 0.435478070 C17 C 0.150643740 1.149517470 0.323253460 C18 C 0.292002050 0.940629850 0.338441290 C19 C 0.351183880 0.944566380 0.402830770 C20 C 0.397002160 0.929501780 0.275687940 C21 C 0.196591580 0.878432960 0.433052650 C22 C 0.175527960 0.830091490 0.576997010 C23 C 0.141076970 0.762741210 0.529430640 H1 H 0.201150890 0.906867410 -0.031217530 H2 H 0.145743110 1.043959300 -0.084856920 H3 H 0.314837470 0.892954430 -0.117511640 H4 H 0.139182260 0.778486900 0.056652490 H5 H 0.090165550 1.203654190 -0.062713910 H6 H 0.446247070 0.885621630 -0.131452050 H7 H 0.076311460 0.644629400 0.235300070 H8 H 0.245069250 0.969234740 0.597576430 H9 H 0.192087630 1.109772650 0.578677290 H10 H 0.361182240 0.958768180 0.546026550 H11 H 0.185527320 0.844300270 0.720188680 H12 H 0.127813120 1.257116530 0.476299610 H13 H 0.483895040 0.939082170 0.407562420 H14 H 0.113960180 0.698090800 0.774313750 O1 O 0.073221810 1.322016990 0.182847660 O2 O 0.540910820 0.904292660 0.092570220 O3 O 0.055019490 0.587772990 0.574273890 N1 N 0.106221800 1.197092460 0.066585660 N2 N 0.439295850 0.899620820 0.002282990 N3 N 0.093281250 0.674187280 0.345332330 N4 N 0.126497700 1.225885630 0.356883590 N5 N 0.459571870 0.928414520 0.292580730 N6 N 0.113557110 0.702980890 0.635630520 #END data_T2_01035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.205 _cell_length_b 8.6 _cell_length_c 45.4964 _cell_angle_alpha 90.0 _cell_angle_beta 32.0536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196796800 0.619956750 0.635856940 C2 C 0.378252890 0.733710680 0.595433910 C3 C 0.580116980 0.697944900 0.557545640 C4 C 0.723491230 0.818336030 0.524266360 C5 C 1.013645360 0.972364120 0.460838750 C6 C 0.030070250 0.689339830 0.693639680 C7 C -0.060890710 0.616263990 0.738347690 C8 C -0.210419780 0.699332430 0.787683120 C9 C -0.460836140 0.784468570 0.876721730 C10 C 0.110849840 0.626794800 0.624108540 C11 C 0.087892090 0.501140350 0.610329590 C12 C 0.006401120 0.531619070 0.601159280 C13 C -0.118433280 0.519698430 0.582217130 C14 C 0.092656210 0.897770510 0.644067820 C15 C 0.321589540 0.884869310 0.599901520 C16 C 0.464856700 1.005421840 0.566633230 C17 C 0.666696270 0.969846080 0.528744300 C18 C -0.026593400 0.840499510 0.698107350 C19 C -0.176151790 0.923744270 0.747435290 C20 C -0.267214950 0.850842930 0.792161190 C21 C 0.054186290 0.777954560 0.628576130 C22 C -0.027368620 0.808618940 0.619417260 C23 C -0.050393810 0.683128760 0.605637220 H1 H 0.240815680 0.502547210 0.632385800 H2 H 0.623871250 0.581197800 0.554094090 H3 H -0.017125480 0.499521540 0.734895130 H4 H 0.131669560 0.384403200 0.606876070 H5 H 1.022586670 0.734602030 0.469480060 H6 H -0.327319560 0.562576890 0.850223370 H7 H -0.013799070 0.320191760 0.580593390 H8 H 0.048649510 1.015183850 0.647537000 H9 H 0.421089230 1.122157250 0.570082080 H10 H -0.219908610 1.040484230 0.750883190 H11 H -0.071114280 0.925364310 0.622864480 H12 H 0.857858380 1.174043310 0.482467920 H13 H -0.492052220 1.002017120 0.863211970 H14 H -0.178531700 0.759632830 0.593582460 O1 O 1.189560130 1.015589110 0.424575410 O2 O -0.583469750 0.789638490 0.924658240 O3 O -0.171655240 0.471286040 0.570510710 N1 N 0.933174790 0.823351970 0.483071100 N2 N -0.329487450 0.662450830 0.839210850 N3 N -0.036286590 0.435720720 0.587021250 N4 N 0.844456410 1.060022800 0.490066020 N5 N -0.418205060 0.899122180 0.846205730 N6 N -0.125004200 0.672392160 0.594016030 #END data_T2_01036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.5539 _cell_length_b 10.1746 _cell_length_c 24.582 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283200220 0.066873610 0.093839370 C2 C 0.300048930 0.170168870 0.050875800 C3 C 0.269399930 0.185890160 0.000811520 C4 C 0.291989280 0.286179430 -0.032699320 C5 C 0.310445430 0.434338930 -0.101782770 C6 C 0.345993040 -0.009434180 0.104710510 C7 C 0.353989480 -0.144771050 0.099916850 C8 C 0.415230410 -0.195570320 0.111692830 C9 C 0.505012950 -0.326245800 0.126193850 C10 C 0.268325650 0.142781110 0.146093480 C11 C 0.211006400 0.135474220 0.176083460 C12 C 0.206913680 0.212743310 0.222648000 C13 C 0.176115920 0.318435480 0.301352570 C14 C 0.377918430 0.217326050 0.123315020 C15 C 0.351585170 0.252030110 0.066913640 C16 C 0.374231540 0.352407010 0.033434500 C17 C 0.343645310 0.368231080 -0.016624210 C18 C 0.397529690 0.072427520 0.120748380 C19 C 0.458822170 0.021747690 0.132540070 C20 C 0.466886690 -0.113518750 0.127767900 C21 C 0.319862270 0.224643040 0.162131380 C22 C 0.315838610 0.301991800 0.208706480 C23 C 0.258569590 0.294794780 0.238723120 H1 H 0.243170020 0.003289850 0.081380330 H2 H 0.229594340 0.122671920 -0.011569760 H3 H 0.314185440 -0.207988590 0.087531480 H4 H 0.171204280 0.072257070 0.163693320 H5 H 0.237232390 0.290654640 -0.107319040 H6 H 0.415357390 -0.405663760 0.101399570 H7 H 0.114250320 0.184560520 0.261745750 H8 H 0.417949090 0.280912650 0.135770500 H9 H 0.414029640 0.415633650 0.045825230 H10 H 0.498621820 0.084974970 0.144926790 H11 H 0.355640380 0.365219030 0.221088610 H12 H 0.387056100 0.528637960 -0.060694780 H13 H 0.565181070 -0.167681440 0.148025050 H14 H 0.264074690 0.422541810 0.308370680 O1 O 0.306374370 0.493501980 -0.144371450 O2 O 0.540327560 -0.421067430 0.129773000 O3 O 0.144841110 0.354164070 0.340371970 N1 N 0.272984910 0.328277710 -0.084113800 N2 N 0.439603210 -0.323046630 0.111111060 N3 N 0.157961460 0.229006370 0.261104970 N4 N 0.353675770 0.456448980 -0.059003150 N5 N 0.520294280 -0.194875330 0.136221380 N6 N 0.238652480 0.357178020 0.286215390 #END data_T2_01037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7558 _cell_length_b 14.8439 _cell_length_c 20.4689 _cell_angle_alpha 90.0 _cell_angle_beta 89.8802 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407030900 1.298900720 0.559164580 C2 C 0.380548320 1.227919890 0.606987180 C3 C 0.312828030 1.210356510 0.620867730 C4 C 0.299100490 1.142711770 0.666032400 C5 C 0.250188670 1.039740950 0.735742990 C6 C 0.454644100 1.359414080 0.598404970 C7 C 0.449237740 1.452446040 0.605075910 C8 C 0.497842490 1.495419110 0.643022930 C9 C 0.563969040 1.596594030 0.699403560 C10 C 0.451608610 1.248433700 0.510142820 C11 C 0.443632870 1.248118790 0.442602310 C12 C 0.489663190 1.197716850 0.406320980 C13 C 0.551036030 1.126555470 0.325707200 C14 C 0.503115260 1.209804400 0.614804470 C15 C 0.432828010 1.179442540 0.637260800 C16 C 0.419171740 1.111747020 0.682448420 C17 C 0.351501680 1.094121670 0.696376390 C18 C 0.506924090 1.310936490 0.628678870 C19 C 0.555582460 1.353835420 0.666657300 C20 C 0.550243790 1.446829080 0.673367140 C21 C 0.503888610 1.199955960 0.540416690 C22 C 0.549977050 1.149508890 0.504183430 C23 C 0.542064290 1.149126850 0.436664850 H1 H 0.366421530 1.336554130 0.535651280 H2 H 0.272454530 1.247793140 0.597480700 H3 H 0.408861270 1.489882140 0.581693170 H4 H 0.403253020 1.285554570 0.419224640 H5 H 0.191508980 1.128340070 0.679166900 H6 H 0.478779620 1.638141330 0.645892370 H7 H 0.466927750 1.207807430 0.303781050 H8 H 0.543721590 1.172148900 0.638320870 H9 H 0.459550000 1.074304310 0.705822720 H10 H 0.595957830 1.316392200 0.690035820 H11 H 0.590349310 1.112065700 0.527567050 H12 H 0.343493780 0.987408910 0.767177040 H13 H 0.630765550 1.497210910 0.733901550 H14 H 0.618913570 1.066877760 0.391791150 O1 O 0.208709160 0.996293410 0.765860880 O2 O 0.586024860 1.665884580 0.722150430 O3 O 0.570452280 1.100661420 0.272812200 N1 N 0.238696120 1.108517430 0.690666030 N2 N 0.507399470 1.585376800 0.659549340 N3 N 0.496326190 1.182873760 0.339543660 N4 N 0.320551030 1.032615800 0.738065740 N5 N 0.589254180 1.509475140 0.706949450 N6 N 0.578180990 1.106971860 0.386943660 #END data_T2_01038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 12.3657 _cell_length_b 14.883 _cell_length_c 12.5864 _cell_angle_alpha 90.0 _cell_angle_beta 94.2809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083352900 0.251885830 0.329996900 C2 C 0.063430880 0.204477430 0.434588340 C3 C 0.142175200 0.164614960 0.504031780 C4 C 0.107460940 0.124759250 0.595503470 C5 C 0.092926490 0.051178200 0.754702400 C6 C 0.011216750 0.204448610 0.243283250 C7 C 0.046047410 0.164549000 0.151832490 C8 C -0.032592950 0.124666630 0.082371630 C9 C -0.128191870 0.051049900 -0.055436440 C10 C 0.037359510 0.346773500 0.338905040 C11 C 0.094183430 0.426545220 0.327901000 C12 C 0.037545220 0.506361720 0.338915480 C13 C -0.017445450 0.653659580 0.349638260 C14 C -0.118524100 0.251929330 0.369161130 C15 C -0.046410640 0.204501240 0.455897490 C16 C -0.081257010 0.164663250 0.547377680 C17 C -0.002635910 0.124783140 0.616862250 C18 C -0.098625490 0.204472260 0.264592520 C19 C -0.177387110 0.164597190 0.195179030 C20 C -0.142690090 0.124690250 0.103730300 C21 C -0.072482770 0.346797260 0.360214450 C22 C -0.129249880 0.426593290 0.371247110 C23 C -0.072551410 0.506385660 0.360274170 H1 H 0.168672220 0.251865150 0.313447680 H2 H 0.227006630 0.164606470 0.487574080 H3 H 0.130879840 0.164534160 0.135378520 H4 H 0.179017040 0.426522840 0.311451010 H5 H 0.243251430 0.068106800 0.689495810 H6 H 0.040815720 0.067997710 -0.052193430 H7 H 0.142210460 0.619676830 0.318676780 H8 H -0.203842040 0.251945580 0.385715450 H9 H -0.166088500 0.164691300 0.563835180 H10 H -0.262217600 0.164619020 0.211640140 H11 H -0.214079520 0.426607540 0.387711650 H12 H -0.076074450 0.068175830 0.751445080 H13 H -0.278510840 0.068068170 0.009754030 H14 H -0.177116300 0.619745860 0.380623780 O1 O 0.115299600 0.010537930 0.836719940 O2 O -0.150588110 0.010404400 -0.137445770 O3 O -0.017408930 0.734995560 0.349680880 N1 N 0.163041220 0.080006460 0.679823510 N2 N -0.026312400 0.079892960 -0.013934650 N3 N 0.068521380 0.595922660 0.332936960 N4 N -0.008938920 0.080043830 0.713187610 N5 N -0.198292550 0.079929760 0.019429700 N6 N -0.103458900 0.595959720 0.366301470 #END data_T2_01039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1977 _cell_length_b 12.3284 _cell_length_c 27.4847 _cell_angle_alpha 90.0 _cell_angle_beta 156.3624 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.642497920 0.243009730 0.231825510 C2 C 0.543893520 0.157094980 0.143673510 C3 C 0.620573750 0.056316030 0.175355540 C4 C 0.507593640 -0.010596010 0.081304780 C5 C 0.381897780 -0.148873290 -0.037382600 C6 C 0.650736540 0.346267540 0.205756760 C7 C 0.817284490 0.404587800 0.289651550 C8 C 0.794183550 0.496814910 0.247825380 C9 C 0.834358040 0.652234990 0.225524890 C10 C 0.502086880 0.266892850 0.193074500 C11 C 0.543619370 0.258428270 0.266290430 C12 C 0.395470160 0.283844700 0.213780710 C13 C 0.204852960 0.315953480 0.171760250 C14 C 0.305043470 0.303298960 0.008131310 C15 C 0.360284190 0.189898560 0.021961340 C16 C 0.247087910 0.123042640 -0.072223340 C17 C 0.323557410 0.022283760 -0.040690370 C18 C 0.467126170 0.379071340 0.084043800 C19 C 0.443794670 0.471314890 0.042070000 C20 C 0.610147170 0.529694870 0.125829980 C21 C 0.318476220 0.299696570 0.071361420 C22 C 0.170131840 0.325155180 0.018710310 C23 C 0.211434300 0.316724440 0.091785850 H1 H 0.785115250 0.217527070 0.326363500 H2 H 0.762370460 0.030983060 0.269356310 H3 H 0.959083350 0.379250460 0.383650300 H4 H 0.685421180 0.233086160 0.360287000 H5 H 0.656549610 -0.160895090 0.152832230 H6 H 1.070775500 0.572527440 0.393527530 H7 H 0.494456390 0.264636720 0.344296560 H8 H 0.162426260 0.328776120 -0.086408900 H9 H 0.105278240 0.148377910 -0.166221530 H10 H 0.301987160 0.496645940 -0.051930170 H11 H 0.028327360 0.350482050 -0.075292040 H12 H 0.122769380 -0.065530430 -0.201003670 H13 H 0.536995080 0.667894140 0.039692250 H14 H -0.039322940 0.360003740 -0.009538850 O1 O 0.363299440 -0.234313290 -0.069240930 O2 O 0.907354330 0.728995690 0.246899460 O3 O 0.150392280 0.324588110 0.182233500 N1 N 0.538827290 -0.113927290 0.080507220 N2 N 0.926291620 0.572097250 0.305646150 N3 N 0.387232830 0.284134970 0.259607370 N4 N 0.251347890 -0.062566420 -0.110059000 N5 N 0.638812330 0.623457850 0.115079700 N6 N 0.099753020 0.335495490 0.069040720 #END data_T2_01040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 7.2184 _cell_length_b 23.6332 _cell_length_c 35.7357 _cell_angle_alpha 90.0 _cell_angle_beta 118.9372 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302128320 0.601003850 0.908233230 C2 C 0.185409200 0.549028840 0.881822810 C3 C 0.274858840 0.505348040 0.869774220 C4 C 0.141410530 0.461617180 0.845658620 C5 C -0.007577480 0.380931380 0.806409860 C6 C 0.184496470 0.652520370 0.881270570 C7 C 0.273171660 0.695879460 0.868751640 C8 C 0.138950940 0.739209480 0.844170210 C9 C -0.011449810 0.819197510 0.804068200 C10 C 0.265294250 0.601410380 0.946939640 C11 C 0.421905790 0.601770350 0.989637440 C12 C 0.355639080 0.602085780 1.020285550 C13 C 0.330652560 0.602683140 1.082114460 C14 C -0.094441100 0.600930670 0.886777600 C15 C -0.030364550 0.548989090 0.870148840 C16 C -0.164053770 0.505267090 0.846027760 C17 C -0.074864830 0.461577310 0.833957530 C18 C -0.031278750 0.652480640 0.869596460 C19 C -0.165745620 0.695798400 0.845004880 C20 C -0.077325040 0.739169680 0.832468960 C21 C 0.049518940 0.601370580 0.935265580 C22 C -0.017009110 0.601689390 0.965890750 C23 C 0.139364200 0.602045940 1.008584500 H1 H 0.469727860 0.601033350 0.917299890 H2 H 0.441508350 0.505379020 0.878794670 H3 H 0.439817600 0.695908390 0.877769180 H4 H 0.588547630 0.601797100 0.998651520 H5 H 0.315482010 0.399581740 0.831077160 H6 H 0.311941760 0.800818270 0.828937210 H7 H 0.625130480 0.602586180 1.083483970 H8 H -0.262043110 0.600898390 0.877708900 H9 H -0.330692210 0.505236300 0.837016300 H10 H -0.332387560 0.695765630 0.835990580 H11 H -0.183655480 0.601654740 0.956872950 H12 H -0.311805130 0.399466050 0.797139100 H13 H -0.315344880 0.800703580 0.794999780 H14 H -0.002157120 0.602471740 1.049545880 O1 O -0.030136450 0.336384950 0.787966370 O2 O -0.034781150 0.863385870 0.785160130 O3 O 0.376570530 0.603013970 1.119489210 N1 N 0.177354670 0.412571190 0.828640340 N2 N 0.174036450 0.787878100 0.826633400 N3 N 0.466987110 0.602473580 1.064731320 N4 N -0.160484790 0.412508920 0.810362310 N5 N -0.163803470 0.787815700 0.808355110 N6 N 0.129147010 0.602411110 1.046453130 #END data_T2_01041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.6019 _cell_length_b 12.6789 _cell_length_c 26.2202 _cell_angle_alpha 90.0 _cell_angle_beta 143.089 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280438140 0.620436610 0.789641280 C2 C 0.216749700 0.510778590 0.759692120 C3 C 0.131585130 0.473881530 0.754659340 C4 C 0.083929360 0.371250330 0.725655290 C5 C -0.020383540 0.210519170 0.682606690 C6 C 0.431920750 0.602668120 0.862934090 C7 C 0.527730190 0.643043370 0.944739970 C8 C 0.661086220 0.617710170 1.002588110 C9 C 0.890827680 0.599647190 1.119819780 C10 C 0.238279440 0.667917410 0.717117670 C11 C 0.171218930 0.763134510 0.676292140 C12 C 0.141655640 0.792651410 0.611475340 C13 C 0.070708150 0.875815610 0.502314610 C14 C 0.347188670 0.503518940 0.746985670 C15 C 0.253068810 0.447163750 0.736483150 C16 C 0.205462860 0.344480240 0.707449190 C17 C 0.120332810 0.307487580 0.702392320 C18 C 0.468240190 0.539052750 0.839725090 C19 C 0.601608510 0.513640550 0.897529270 C20 C 0.697490050 0.553947150 0.979325330 C21 C 0.274598720 0.604302020 0.693908510 C22 C 0.245097140 0.633732410 0.629081900 C23 C 0.178059000 0.728888850 0.588212380 H1 H 0.252226020 0.669846080 0.807668770 H2 H 0.103530110 0.523019770 0.772577530 H3 H 0.499674790 0.692174860 0.962660340 H4 H 0.143163600 0.812258230 0.694215380 H5 H -0.044938340 0.332687270 0.723583420 H6 H 0.789278440 0.688943990 1.123850320 H7 H 0.038437850 0.941756530 0.558517840 H8 H 0.375397730 0.454103560 0.728958370 H9 H 0.233506280 0.295357380 0.689518160 H10 H 0.629651640 0.464511090 0.879600420 H11 H 0.273141040 0.584595340 0.611156210 H12 H 0.060646560 0.147748960 0.656111380 H13 H 0.894864600 0.504007600 1.056378300 H14 H 0.144025460 0.756819190 0.491047020 O1 O -0.088040390 0.139364120 0.665256890 O2 O 1.007649050 0.607294150 1.190977730 O3 O 0.021456370 0.939338290 0.448445740 N1 N -0.000815070 0.310817350 0.713080200 N2 N 0.779498140 0.644042230 1.087487740 N3 N 0.077213820 0.880534010 0.558704800 N4 N 0.056050030 0.211214840 0.676741550 N5 N 0.836363330 0.544439130 1.051149310 N6 N 0.134078760 0.780930960 0.522366090 #END data_T2_01042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.2821 _cell_length_b 14.5582 _cell_length_c 17.7131 _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 0.097731810 0.286516920 0.050448030 C2 C 0.034257500 0.296683090 0.018629650 C3 C -0.012194490 0.347055930 0.050957520 C4 C -0.066882570 0.347761770 0.013070340 C5 C -0.164227450 0.370735100 -0.026190760 C6 C 0.108622850 0.183299340 0.059026760 C7 C 0.124708460 0.138305480 0.125334720 C8 C 0.132577980 0.043626690 0.121430900 C9 C 0.150691990 -0.109426880 0.144884070 C10 C 0.140316790 0.319146760 -0.011752870 C11 C 0.183034280 0.388404030 -0.004968530 C12 C 0.217537820 0.408009160 -0.068411190 C13 C 0.284804670 0.465880220 -0.154843750 C14 C 0.083104450 0.198148070 -0.074485810 C15 C 0.026298840 0.248601490 -0.049346990 C16 C -0.028383610 0.249251620 -0.087316040 C17 C -0.074859750 0.299568450 -0.055064370 C18 C 0.100664080 0.135217340 -0.008950270 C19 C 0.108519060 0.040500230 -0.012940320 C20 C 0.124600720 -0.004566960 0.053296170 C21 C 0.132358030 0.271064860 -0.079730000 C22 C 0.166844970 0.290599130 -0.143242700 C23 C 0.209560710 0.359815980 -0.136545770 H1 H 0.103911610 0.323864230 0.103248670 H2 H -0.006042990 0.384194980 0.103453060 H3 H 0.130855450 0.175443210 0.177831710 H4 H 0.189176050 0.425539960 0.047530350 H5 H -0.131140950 0.429776680 0.073815250 H6 H 0.157174610 -0.009811140 0.230432850 H7 H 0.279940460 0.516891210 -0.043969680 H8 H 0.076920530 0.160801310 -0.127285960 H9 H -0.034525560 0.212123340 -0.139818480 H10 H 0.102372690 0.003370610 -0.065441300 H11 H 0.160693600 0.253467280 -0.195741750 H12 H -0.154278170 0.289996300 -0.123803200 H13 H 0.134038800 -0.149591900 0.032814180 H14 H 0.256804130 0.377109350 -0.241587780 O1 O -0.215781820 0.396728870 -0.029059080 O2 O 0.162908620 -0.180638850 0.176645470 O3 O 0.324146930 0.511156230 -0.183765690 N1 N -0.121410920 0.389937220 0.029056820 N2 N 0.148266940 -0.021249050 0.175557110 N3 N 0.263112520 0.471398390 -0.081106510 N4 N -0.133871870 0.314655400 -0.077375100 N5 N 0.135805620 -0.096531080 0.069125310 N6 N 0.250651260 0.396116520 -0.187538520 #END data_T2_01043 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 16.3885 _cell_length_b 16.3885 _cell_length_c 16.3885 _cell_angle_alpha 107.6543 _cell_angle_beta 107.6543 _cell_angle_gamma 107.6543 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001966670 0.248192280 0.239057700 C2 C 0.093405030 0.334385430 0.268347510 C3 C 0.157707960 0.335514660 0.228916330 C4 C 0.236974280 0.421441290 0.265583660 C5 C 0.376752260 0.543004590 0.300046480 C6 C 0.009359340 0.235669140 0.329408910 C7 C 0.002988690 0.153775060 0.341340190 C8 C 0.011555110 0.156659280 0.429377180 C9 C 0.020841310 0.124962320 0.558634440 C10 C -0.078696210 0.277686720 0.211991660 C11 C -0.159087010 0.231145940 0.125180860 C12 C -0.224553400 0.269396140 0.114449120 C13 C -0.351898210 0.302973860 0.061418300 C14 C 0.028548440 0.399049840 0.374444620 C15 C 0.107868010 0.416467090 0.342011640 C16 C 0.187127820 0.502479820 0.378758980 C17 C 0.251470900 0.503713810 0.339419000 C18 C 0.023822540 0.317751330 0.403073600 C19 C 0.032409050 0.320742090 0.491184400 C20 C 0.026051940 0.238931920 0.503212890 C21 C -0.064233030 0.359769040 0.285656280 C22 C -0.129666800 0.398111960 0.275024380 C23 C -0.210056890 0.351668480 0.188284270 H1 H -0.009264260 0.184437330 0.181840140 H2 H 0.146528820 0.272121530 0.172019010 H3 H -0.008183000 0.090384180 0.284445540 H4 H -0.170250060 0.167757460 0.068289510 H5 H 0.325181830 0.405155090 0.193535410 H6 H -0.000665440 0.022433210 0.430269790 H7 H -0.341888570 0.185416010 -0.024933040 H8 H 0.039785650 0.462807660 0.431663260 H9 H 0.198288990 0.565871840 0.435644430 H10 H 0.043577490 0.384136280 0.548072500 H11 H -0.118489910 0.461508350 0.331916070 H12 H 0.367228220 0.643779130 0.407688200 H13 H 0.041378860 0.261056350 0.644422400 H14 H -0.299843160 0.424039030 0.189220660 O1 O 0.449939380 0.587419170 0.298690720 O2 O 0.021949040 0.084735840 0.609621730 O3 O -0.426216610 0.298809710 0.011740260 N1 N 0.313489630 0.447230970 0.243334130 N2 N 0.008710480 0.089242870 0.464776840 N3 N -0.310477420 0.241676590 0.038999570 N4 N 0.336134460 0.575747240 0.358670830 N5 N 0.031355930 0.217759370 0.580113870 N6 N -0.287832110 0.370193270 0.154336510 #END data_T2_01044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.7284 _cell_length_b 9.367 _cell_length_c 22.0247 _cell_angle_alpha 90.0 _cell_angle_beta 34.9352 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569477730 0.972832930 0.167357910 C2 C 0.493816790 1.065168090 0.180782760 C3 C 0.371281300 1.079419020 0.273163700 C4 C 0.318723400 1.169040060 0.269212410 C5 C 0.191160240 1.301519640 0.303975600 C6 C 0.639292450 0.871797010 0.074921180 C7 C 0.639098370 0.723406540 0.078268960 C8 C 0.708919370 0.650356020 -0.014738390 C9 C 0.807217930 0.482627970 -0.144328850 C10 C 0.660501650 1.073246340 0.129151910 C11 C 0.678107290 1.094286610 0.178122880 C12 C 0.765723650 1.190715500 0.130755740 C13 C 0.896860350 1.335783270 0.085401550 C14 C 0.694026950 1.106927480 -0.004055250 C15 C 0.561584350 1.138129030 0.087516600 C16 C 0.509129270 1.227831430 0.083448060 C17 C 0.386648470 1.242170720 0.175729490 C18 C 0.707060360 0.944758290 -0.018345590 C19 C 0.776947570 0.871820650 -0.111448560 C20 C 0.776844510 0.723486500 -0.108221620 C21 C 0.728269590 1.146207880 0.035885150 C22 C 0.815955790 1.242699590 -0.011593700 C23 C 0.833648630 1.263846020 0.037272990 H1 H 0.516836390 0.916161940 0.239803120 H2 H 0.318950720 1.023077480 0.345193790 H3 H 0.586760750 0.667064100 0.150301050 H4 H 0.625761610 1.037942590 0.250157170 H5 H 0.129885410 1.173358830 0.420759090 H6 H 0.693897110 0.423662400 0.010332580 H7 H 0.775939780 1.204743380 0.220663920 H8 H 0.746661490 1.163600340 -0.076497670 H9 H 0.561472920 1.284187190 0.011418040 H10 H 0.829284370 0.928175450 -0.183476640 H11 H 0.868285020 1.299052320 -0.083620030 H12 H 0.326895630 1.385467560 0.149620400 H13 H 0.890909780 0.635770430 -0.260807250 H14 H 0.972951910 1.416849930 -0.050476260 O1 O 0.101960540 1.354487010 0.348985160 O2 O 0.842763660 0.369811580 -0.190086270 O3 O 0.950509170 1.395720850 0.086177560 N1 N 0.201407780 1.206825270 0.345052250 N2 N 0.728963230 0.505569000 -0.038851020 N3 N 0.805729330 1.236143190 0.157870600 N4 N 0.307512260 1.321061240 0.199024380 N5 N 0.835067190 0.619804850 -0.184878840 N6 N 0.911833440 1.350379490 0.011842730 #END data_T2_01045 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 43.9008 _cell_length_b 37.1357 _cell_length_c 6.9841 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358128640 0.201963120 0.402382000 C2 C 0.370703490 0.239685490 0.363754490 C3 C 0.382643420 0.263085300 0.500126850 C4 C 0.392971590 0.296376160 0.435869540 C5 C 0.412731990 0.353505000 0.404879180 C6 C 0.325506180 0.201854490 0.325423930 C7 C 0.299431050 0.193441140 0.429565780 C8 C 0.271737080 0.194908070 0.333061690 C9 C 0.221329050 0.193300320 0.242556700 C10 C 0.376218060 0.176370230 0.273837670 C11 C 0.392793680 0.146537780 0.334611990 C12 C 0.407762700 0.126582640 0.194734240 C13 C 0.436094480 0.085439970 0.024180050 C14 C 0.355260310 0.219546000 0.045393950 C15 C 0.369142820 0.249252280 0.169516850 C16 C 0.379468820 0.282545520 0.105021710 C17 C 0.391407310 0.305965200 0.241180330 C18 C 0.323945460 0.211421390 0.131185110 C19 C 0.296256460 0.212901630 0.034456570 C20 C 0.270172720 0.204497180 0.138372160 C21 C 0.374657390 0.185937120 0.079598660 C22 C 0.389619030 0.165998160 -0.060494980 C23 C 0.406198440 0.136171640 0.000045410 H1 H 0.359341040 0.194533360 0.553256320 H2 H 0.383850570 0.255693610 0.650133240 H3 H 0.300637850 0.186052170 0.579576080 H4 H 0.393999920 0.139151950 0.484626970 H5 H 0.410265870 0.327536210 0.671923970 H6 H 0.235036460 0.180864790 0.523312310 H7 H 0.431657950 0.082126580 0.323397950 H8 H 0.354048230 0.226978150 -0.105477170 H9 H 0.378265470 0.289931070 -0.044994450 H10 H 0.295052740 0.220289840 -0.115555770 H11 H 0.388414610 0.173389420 -0.210503000 H12 H 0.405728810 0.355348440 0.107245780 H13 H 0.230499240 0.208676230 -0.041367250 H14 H 0.427120330 0.109938380 -0.241281130 O1 O 0.424076330 0.382405710 0.441521940 O2 O 0.193924600 0.189758300 0.246324040 O3 O 0.452176490 0.060075680 -0.016245680 N1 N 0.405906160 0.325505520 0.530933600 N2 N 0.241998530 0.188316210 0.391931300 N3 N 0.425906580 0.095951920 0.204929020 N4 N 0.403462640 0.340484350 0.226813380 N5 N 0.239554950 0.203295270 0.087811260 N6 N 0.423463090 0.110930940 -0.099191400 #END data_T2_01046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.1128 _cell_length_b 15.9902 _cell_length_c 9.561 _cell_angle_alpha 90.0 _cell_angle_beta 114.857 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339509640 0.722035110 0.525427680 C2 C 0.373045920 0.677861810 0.625213080 C3 C 0.398566500 0.708757040 0.760860630 C4 C 0.427275020 0.658793740 0.835086150 C5 C 0.478873360 0.601890680 0.998885370 C6 C 0.338460080 0.728140570 0.363829900 C7 C 0.334896840 0.801325880 0.279643670 C8 C 0.334511280 0.793658460 0.133982850 C9 C 0.332411180 0.814811820 -0.108022490 C10 C 0.310888130 0.661715350 0.512488810 C11 C 0.284149600 0.679035990 0.553360580 C12 C 0.260585270 0.615489070 0.532801120 C13 C 0.215707940 0.533509970 0.521689940 C14 C 0.345166530 0.578167610 0.416107880 C15 C 0.376123780 0.599583360 0.565731880 C16 C 0.404827350 0.549528220 0.639868270 C17 C 0.430360030 0.580333280 0.775466780 C18 C 0.341537990 0.649861670 0.304348280 C19 C 0.341157810 0.642095370 0.158650290 C20 C 0.337596340 0.715197950 0.074363120 C21 C 0.313966030 0.583436330 0.453007330 C22 C 0.290410550 0.519806450 0.432367600 C23 C 0.263670250 0.537028760 0.473181850 H1 H 0.337120080 0.782837340 0.571632430 H2 H 0.396186260 0.769209410 0.806799080 H3 H 0.332519270 0.861779110 0.325586420 H4 H 0.281775130 0.739490420 0.599307860 H5 H 0.462861900 0.719747490 1.040721170 H6 H 0.328771840 0.914676300 0.027338410 H7 H 0.221937600 0.657140820 0.603871920 H8 H 0.347558400 0.517365350 0.369909510 H9 H 0.407201390 0.489070220 0.593932000 H10 H 0.343534470 0.581638230 0.112718170 H11 H 0.292790220 0.459350560 0.386439140 H12 H 0.471809780 0.492180110 0.867800720 H13 H 0.337718940 0.687108870 -0.145584460 H14 H 0.230885060 0.429573890 0.430948170 O1 O 0.506515810 0.592131030 1.105802750 O2 O 0.330393230 0.848155740 -0.225215500 O3 O 0.190076820 0.509897480 0.532040990 N1 N 0.456846570 0.670093600 0.969586740 N2 N 0.331425590 0.852428510 0.021691460 N3 N 0.231488980 0.611543720 0.560924460 N4 N 0.461665590 0.547532040 0.876456480 N5 N 0.336244830 0.729867000 -0.071438600 N6 N 0.236308170 0.488981990 0.467794540 #END data_T2_01047 loop_ _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 18.8136 _cell_length_b 32.9156 _cell_length_c 9.7505 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828080010 0.839704330 0.572093210 C2 C 0.756479160 0.822045610 0.616498220 C3 C 0.746569320 0.789636650 0.706157700 C4 C 0.676882120 0.778093140 0.733698170 C5 C 0.574362570 0.747671170 0.811630210 C6 C 0.829260290 0.837602230 0.415387180 C7 C 0.880559010 0.818271900 0.335897040 C8 C 0.872096560 0.819814560 0.194253020 C9 C 0.882573830 0.813548290 -0.040040360 C10 C 0.825782400 0.884866940 0.608817830 C11 C 0.874139450 0.905274770 0.692017120 C12 C 0.862731260 0.946563710 0.713111300 C13 C 0.867769210 1.013652180 0.779172040 C14 C 0.721740640 0.876843340 0.461559010 C15 C 0.698619890 0.842253050 0.556356390 C16 C 0.628875720 0.830741190 0.583821370 C17 C 0.618888320 0.798347560 0.673416620 C18 C 0.771400610 0.857809740 0.355244840 C19 C 0.762864080 0.859376820 0.213559580 C20 C 0.814102610 0.840068930 0.133971030 C21 C 0.767922650 0.905074500 0.548675670 C22 C 0.756445220 0.946379430 0.569680060 C23 C 0.804737600 0.966818120 0.652829900 H1 H 0.873020340 0.824007290 0.618809160 H2 H 0.791256990 0.774034130 0.752611730 H3 H 0.925243810 0.802666620 0.382350850 H4 H 0.918821030 0.889666240 0.738470230 H5 H 0.675411770 0.727644590 0.874141870 H6 H 0.957583870 0.787958900 0.094435480 H7 H 0.944018550 0.971148180 0.844443280 H8 H 0.676797340 0.892538250 0.414845510 H9 H 0.584192630 0.846351300 0.537379920 H10 H 0.718178180 0.874984220 0.167117840 H11 H 0.711756220 0.961983640 0.523236920 H12 H 0.507205900 0.786390580 0.699300670 H13 H 0.789378950 0.846705630 -0.080406810 H14 H 0.775813440 1.029894420 0.669599500 O1 O 0.533760890 0.725278650 0.871311820 O2 O 0.904379730 0.804501790 -0.152780950 O3 O 0.886557050 1.045106570 0.832316870 N1 N 0.648469860 0.747744490 0.816370920 N2 N 0.912404110 0.804156630 0.087044850 N3 N 0.899728010 0.975510920 0.788552650 N4 N 0.557878890 0.779383550 0.722206310 N5 N 0.821812880 0.835795470 -0.007119930 N6 N 0.809136690 1.007149860 0.694388100 #END data_T2_01048 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 42.2676 _cell_length_b 35.8501 _cell_length_c 7.0438 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391449660 0.283107750 0.661316310 C2 C 0.421034950 0.285164650 0.785951890 C3 C 0.451952370 0.289624390 0.721876340 C4 C 0.475700990 0.290851510 0.858478860 C5 C 0.522664470 0.294519920 1.022978700 C6 C 0.375195230 0.246239420 0.710693150 C7 C 0.367562490 0.217957340 0.583323520 C8 C 0.352749430 0.186438260 0.656618820 C9 C 0.328543480 0.129677120 0.704276800 C10 C 0.369385670 0.313994180 0.731462210 C11 C 0.356878740 0.342691550 0.621574570 C12 C 0.337192910 0.368167160 0.712358130 C13 C 0.303995400 0.416595950 0.792295530 C14 C 0.378681370 0.277360910 1.018353850 C15 C 0.414087640 0.282037790 0.980216310 C16 C 0.437820710 0.283263960 1.117036150 C17 C 0.468737540 0.287717410 1.053194920 C18 C 0.368247900 0.243112490 0.904958820 C19 C 0.353430750 0.211596860 0.978487560 C20 C 0.345785990 0.183304050 0.851335280 C21 C 0.362438340 0.310867310 0.925728060 C22 C 0.342747060 0.336331020 1.016736340 C23 C 0.330229460 0.365033090 0.907073770 H1 H 0.396846980 0.285536300 0.510424020 H2 H 0.457315740 0.292042560 0.571842920 H3 H 0.372928020 0.220374110 0.433292310 H4 H 0.362246760 0.345106570 0.471545680 H5 H 0.521135680 0.297858600 0.725125120 H6 H 0.343414500 0.146946420 0.433349580 H7 H 0.320948580 0.409622130 0.513941880 H8 H 0.373286170 0.274931910 1.169248670 H9 H 0.432453360 0.280852400 1.267067170 H10 H 0.348065510 0.209183910 1.128520760 H11 H 0.337384170 0.333916200 1.166771910 H12 H 0.500938910 0.288768370 1.289881420 H13 H 0.323217010 0.137856290 0.998105260 H14 H 0.300751250 0.400531420 1.078697690 O1 O 0.550521970 0.297411190 1.060056800 O2 O 0.317093560 0.099200120 0.676825690 O3 O 0.287589810 0.444209020 0.782683390 N1 N 0.508334460 0.294919590 0.844587350 N2 N 0.342100670 0.153756080 0.571669160 N3 N 0.321078590 0.399451030 0.647040360 N4 N 0.497456970 0.290023890 1.148749470 N5 N 0.331223360 0.148860240 0.875831590 N6 N 0.310201250 0.394555300 0.951203080 #END data_T2_01049 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 38.0599 _cell_length_b 12.3566 _cell_length_c 22.5267 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402585180 0.289390980 0.678224530 C2 C 0.433752210 0.310337920 0.636918530 C3 C 0.433581030 0.300227710 0.575385730 C4 C 0.464755590 0.323090740 0.545680460 C5 C 0.508609560 0.350869130 0.476957660 C6 C 0.414927040 0.204235750 0.722884750 C7 C 0.398925660 0.104877530 0.733649390 C8 C 0.414264710 0.038481670 0.776261960 C9 C 0.428890430 -0.098458020 0.841006630 C10 C 0.397207180 0.393741840 0.713610790 C11 C 0.366310930 0.453751410 0.716557650 C12 C 0.366752460 0.546765400 0.751345740 C13 C 0.353884200 0.704034170 0.801646790 C14 C 0.458347650 0.348072010 0.734873630 C15 C 0.464092580 0.342266370 0.667741450 C16 C 0.495297450 0.365174440 0.638083520 C17 C 0.495166510 0.355093490 0.576575020 C18 C 0.445267630 0.236164260 0.753707840 C19 C 0.460642750 0.169824970 0.796347730 C20 C 0.444675730 0.070484160 0.807156590 C21 C 0.427547790 0.425670540 0.744433880 C22 C 0.428027680 0.518698250 0.779255710 C23 C 0.397163280 0.578768130 0.782240260 H1 H 0.379019180 0.264590060 0.654281390 H2 H 0.410146970 0.275578320 0.551583460 H3 H 0.375493170 0.080224120 0.709843940 H4 H 0.342880260 0.429092950 0.692748600 H5 H 0.457904220 0.301745030 0.451554660 H6 H 0.384919020 -0.109609920 0.784846660 H7 H 0.316255190 0.625075550 0.748799510 H8 H 0.481915000 0.372871500 0.758813440 H9 H 0.518727760 0.389842490 0.661890510 H10 H 0.484074600 0.194489030 0.820151630 H11 H 0.451461340 0.543356970 0.803056290 H12 H 0.546108340 0.394565910 0.541161410 H13 H 0.473122740 -0.016788630 0.874454630 H14 H 0.404459160 0.717895220 0.838407370 O1 O 0.524430210 0.357373100 0.430476160 O2 O 0.428566570 -0.182908350 0.868238200 O3 O 0.338382950 0.782056940 0.820885940 N1 N 0.473629760 0.321268300 0.485811840 N2 N 0.405363410 -0.063514120 0.797562440 N3 N 0.341133330 0.623677770 0.763859450 N4 N 0.521134040 0.371259210 0.534071640 N5 N 0.452867830 -0.013523610 0.845822020 N6 N 0.388637760 0.673668650 0.812119070 #END data_T2_01050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3849 _cell_length_b 12.5515 _cell_length_c 28.8345 _cell_angle_alpha 90.0 _cell_angle_beta 115.3986 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210627600 0.620146170 0.607756140 C2 C 0.200346490 0.625267490 0.657426060 C3 C 0.133199340 0.604026300 0.662175760 C4 C 0.135560130 0.613110090 0.710920000 C5 C 0.109563270 0.616656960 0.781675170 C6 C 0.239886490 0.729833130 0.601396450 C7 C 0.205988620 0.796547470 0.559024270 C8 C 0.241611990 0.893598460 0.560635180 C9 C 0.277006060 1.059478220 0.544402070 C10 C 0.276238170 0.542211540 0.617967370 C11 C 0.272897090 0.451143330 0.589541880 C12 C 0.339081520 0.390369590 0.605105310 C13 C 0.430877540 0.264966680 0.614624900 C14 C 0.334316770 0.674087280 0.686021550 C15 C 0.267645970 0.654616840 0.700010300 C16 C 0.270095340 0.663726820 0.748797860 C17 C 0.203016070 0.642527620 0.753603260 C18 C 0.307186350 0.759182830 0.643980980 C19 C 0.342886000 0.856248590 0.645647330 C20 C 0.309067990 0.923016370 0.603318490 C21 C 0.343538090 0.571561090 0.660551950 C22 C 0.409793670 0.510844330 0.676164420 C23 C 0.406537330 0.419787000 0.647788470 H1 H 0.158351840 0.597349970 0.574680030 H2 H 0.081227360 0.581350400 0.629286660 H3 H 0.154013380 0.773875550 0.526136770 H4 H 0.220917990 0.428476390 0.556656130 H5 H 0.025504630 0.576567360 0.708386420 H6 H 0.178803200 0.981966110 0.491160090 H7 H 0.319663720 0.254587160 0.555457110 H8 H 0.386589760 0.696884900 0.719099490 H9 H 0.322075060 0.686384230 0.781685330 H10 H 0.394862510 0.878909960 0.678536370 H11 H 0.461766550 0.533511080 0.709055090 H12 H 0.221154300 0.661890380 0.832185380 H13 H 0.374453920 1.067288820 0.614958460 H14 H 0.515314010 0.339911510 0.679255480 O1 O 0.076581370 0.610492760 0.808963000 O2 O 0.277934090 1.142951250 0.523648120 O3 O 0.462941010 0.187582510 0.608102000 N1 N 0.080284340 0.598045170 0.728974570 N2 N 0.223671690 0.977256310 0.525787290 N3 N 0.355436550 0.296898450 0.585919720 N4 N 0.185655950 0.643997670 0.795649230 N5 N 0.329043080 1.023209250 0.592462100 N6 N 0.460808110 0.342851100 0.652594610 #END data_T2_01051 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 12.5544 _cell_length_b 11.5902 _cell_length_c 23.6192 _cell_angle_alpha 90.0 _cell_angle_beta 72.7086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627477630 0.634755460 0.391652680 C2 C 0.682045860 0.654288490 0.325277210 C3 C 0.695903740 0.571606550 0.280938840 C4 C 0.747799160 0.606684740 0.222947480 C5 C 0.826994810 0.620003470 0.121876070 C6 C 0.714032430 0.670686810 0.422181660 C7 C 0.754807050 0.601790740 0.459339920 C8 C 0.833614120 0.650664470 0.482867340 C9 C 0.962459470 0.689446370 0.532245400 C10 C 0.532598970 0.722587690 0.410904430 C11 C 0.420811230 0.697328340 0.438557690 C12 C 0.347018790 0.789846930 0.452572810 C13 C 0.194227640 0.909179000 0.484391750 C14 C 0.695123500 0.844293750 0.367383870 C15 C 0.718851910 0.768298560 0.312072640 C16 C 0.770772290 0.803518130 0.254078810 C17 C 0.784690750 0.720959850 0.209712180 C18 C 0.750838900 0.784697550 0.408976980 C19 C 0.829676440 0.833704700 0.432479490 C20 C 0.870506090 0.764939740 0.469632010 C21 C 0.569405310 0.836598540 0.397699690 C22 C 0.495680390 0.929240980 0.411697460 C23 C 0.383910220 0.904121840 0.439337560 H1 H 0.598890910 0.546197800 0.401907400 H2 H 0.667466690 0.483559820 0.291139650 H3 H 0.726376740 0.513740990 0.469537190 H4 H 0.392389000 0.609275000 0.448750980 H5 H 0.759491290 0.464381320 0.162840680 H6 H 0.883500620 0.527960350 0.538539610 H7 H 0.180192080 0.729119480 0.494714640 H8 H 0.723714530 0.932849110 0.357125420 H9 H 0.799186630 0.891573150 0.243883190 H10 H 0.858097430 0.921756770 0.422280430 H11 H 0.524109640 1.017289640 0.401494680 H12 H 0.866492220 0.795825780 0.124452780 H13 H 0.990500250 0.859405750 0.500152980 H14 H 0.287193490 1.060564390 0.456327880 O1 O 0.860542650 0.595805450 0.069715570 O2 O 1.023410420 0.679317080 0.563176800 O3 O 0.099662180 0.943523650 0.505608210 N1 N 0.774365070 0.547924480 0.169227270 N2 N 0.890373770 0.607390060 0.520643960 N3 N 0.232518380 0.795553000 0.479667690 N4 N 0.831992620 0.726431410 0.148552690 N5 N 0.948001980 0.785896830 0.499969090 N6 N 0.290146290 0.974060020 0.458992810 #END data_T2_01052 loop_ _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 23.03 _cell_length_b 37.0644 _cell_length_c 9.5146 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.927369130 0.869365800 0.531629990 C2 C 0.969566120 0.838118170 0.507171470 C3 C 1.008794160 0.835166240 0.396495970 C4 C 1.043594820 0.804500580 0.392892210 C5 C 1.109750610 0.759998460 0.339472580 C6 C 0.866774620 0.852566910 0.538968050 C7 C 0.819549450 0.861763460 0.455020220 C8 C 0.767877670 0.843251570 0.478163820 C9 C 0.674447870 0.821183930 0.474119710 C10 C 0.940376340 0.883702900 0.679066390 C11 C 0.955061860 0.919076020 0.712910910 C12 C 0.965320600 0.926746210 0.853871280 C13 C 0.986192430 0.952999270 1.067267460 C14 C 0.919481070 0.820067360 0.722174730 C15 C 0.965274170 0.811294880 0.610847230 C16 C 1.000063850 0.780604040 0.607386070 C17 C 1.039292920 0.777614940 0.496809000 C18 C 0.862482600 0.825743420 0.642644310 C19 C 0.810819140 0.807200650 0.665912400 C20 C 0.763575650 0.816365800 0.582080580 C21 C 0.936084390 0.856879390 0.782742840 C22 C 0.946331480 0.864513510 0.923801810 C23 C 0.961018710 0.899860640 0.957787920 H1 H 0.930703890 0.890199830 0.451097760 H2 H 1.012110170 0.855884790 0.316437220 H3 H 0.822866470 0.882480020 0.374953880 H4 H 0.958379860 0.939790280 0.632835560 H5 H 1.100245480 0.806147180 0.213061410 H6 H 0.701723300 0.862165290 0.336341140 H7 H 0.987136920 0.982837640 0.879353050 H8 H 0.916148360 0.799231760 0.802701260 H9 H 0.996750780 0.759890770 0.687466300 H10 H 0.807507030 0.786485430 0.745985210 H11 H 0.943020020 0.843795960 1.003865810 H12 H 1.087768240 0.728167750 0.514462340 H13 H 0.689245290 0.784186340 0.637744090 H14 H 0.974658430 0.904858320 1.180754580 O1 O 1.147471940 0.742846520 0.281279660 O2 O 0.624037730 0.816425640 0.443211250 O3 O 0.998916310 0.974919080 1.156415890 N1 N 1.086346340 0.793170310 0.299612180 N2 N 0.713576520 0.845565180 0.414912620 N3 N 0.980529040 0.958442230 0.922840560 N4 N 1.079626440 0.751172790 0.461938620 N5 N 0.706856650 0.803567460 0.577238480 N6 N 0.973809270 0.916444530 1.085166830 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4773 _cell_length_b 21.4096 _cell_length_c 32.862 _cell_angle_alpha 90.0 _cell_angle_beta 68.2054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433868380 1.197417940 0.687656390 C2 C 0.432228080 1.126580380 0.693933780 C3 C 0.371770730 1.094547270 0.732520480 C4 C 0.381476660 1.029783090 0.731532670 C5 C 0.368774410 0.924540950 0.746991820 C6 C 0.560810390 1.216927020 0.671314760 C7 C 0.608504340 1.260875260 0.690881170 C8 C 0.726381190 1.272112890 0.670865390 C9 C 0.913300680 1.307138970 0.651205570 C10 C 0.393922180 1.208938450 0.649559840 C11 C 0.301261480 1.246148320 0.650839060 C12 C 0.278743840 1.250641460 0.612533500 C13 C 0.206548990 1.273216810 0.559118910 C14 C 0.558702000 1.139203760 0.617233440 C15 C 0.500150170 1.094906080 0.655616520 C16 C 0.509933260 1.030117380 0.654578150 C17 C 0.449556580 0.998035130 0.693126350 C18 C 0.628733030 1.185252490 0.632997280 C19 C 0.746668240 1.196444580 0.612938050 C20 C 0.794461550 1.240364850 0.632459040 C21 C 0.461844710 1.177263870 0.611242320 C22 C 0.439424820 1.181718060 0.572896400 C23 C 0.346823590 1.218893600 0.574127230 H1 H 0.381110260 1.222018980 0.717419860 H2 H 0.319307090 1.119012410 0.762110870 H3 H 0.556042780 1.285336960 0.720473470 H4 H 0.248802610 1.270606200 0.680433620 H5 H 0.280817480 0.991180530 0.794699380 H6 H 0.779329970 1.341454590 0.707004310 H7 H 0.132289880 1.310384690 0.622704080 H8 H 0.611459880 1.114599170 0.587471600 H9 H 0.562382920 1.005657460 0.624983170 H10 H 0.799119980 1.171981320 0.583344970 H11 H 0.491879770 1.157251190 0.543305450 H12 H 0.478277220 0.899098350 0.683305370 H13 H 0.976790010 1.249373610 0.595609700 H14 H 0.329751330 1.218303530 0.511309720 O1 O 0.342961640 0.875188880 0.766133430 O2 O 0.997721900 1.335256030 0.650948740 O3 O 0.147870540 1.294440850 0.540228300 N1 N 0.333910020 0.984358500 0.763404110 N2 N 0.800214920 1.311993360 0.681378870 N3 N 0.195008530 1.282946820 0.602522270 N4 N 0.440256320 0.934765650 0.703410320 N5 N 0.906561510 1.262400230 0.621385210 N6 N 0.301354940 1.233353640 0.542528500 #END data_T2_01054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0351 _cell_length_b 11.5413 _cell_length_c 32.0708 _cell_angle_alpha 90.0 _cell_angle_beta 117.1347 _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 0.318562860 0.789838450 0.872102460 C2 C 0.384225060 0.796499920 0.867041420 C3 C 0.389719050 0.836659510 0.827981660 C4 C 0.454304900 0.835793390 0.830275570 C5 C 0.547706290 0.852085130 0.816448970 C6 C 0.311532730 0.663456460 0.883613030 C7 C 0.255891290 0.591710250 0.858486820 C8 C 0.259326810 0.478920260 0.874721290 C9 C 0.239870290 0.288666040 0.886625390 C10 C 0.331818960 0.859661720 0.915979740 C11 C 0.293252170 0.952922070 0.918064850 C12 C 0.313769640 1.005184130 0.961515620 C13 C 0.325842070 1.119552120 1.023649360 C14 C 0.423686370 0.716852630 0.945691670 C15 C 0.441422800 0.756788290 0.907081430 C16 C 0.506066960 0.755880800 0.909428320 C17 C 0.511635630 0.795989510 0.870408660 C18 C 0.368730840 0.623744430 0.923653270 C19 C 0.372240510 0.510930750 0.939934300 C20 C 0.316657640 0.439115960 0.914854410 C21 C 0.389017150 0.819949830 0.956020010 C22 C 0.409600680 0.872142750 0.999511840 C23 C 0.371100240 0.965380370 1.001648660 H1 H 0.274136110 0.820683930 0.841000820 H2 H 0.345543450 0.867337850 0.797061290 H3 H 0.211717820 0.622385390 0.827564310 H4 H 0.249081030 0.983593130 0.887139810 H5 H 0.449644020 0.901467510 0.766060010 H6 H 0.167816450 0.385660050 0.830309500 H7 H 0.246534100 1.146343890 0.955750060 H8 H 0.468115550 0.686006630 0.976791600 H9 H 0.550240270 0.725220160 0.940354310 H10 H 0.416415890 0.480266920 0.970858180 H11 H 0.453778260 0.841474380 1.030433310 H12 H 0.615926670 0.786019810 0.882462330 H13 H 0.334098330 0.270212320 0.946712440 H14 H 0.412815990 1.030894500 1.072152670 O1 O 0.583455730 0.872072720 0.797732130 O2 O 0.213290580 0.194598400 0.882122940 O3 O 0.316686190 1.193713020 1.046878760 N1 N 0.477561050 0.869000070 0.798387120 N2 N 0.213947740 0.386515740 0.858481330 N3 N 0.287566030 1.098021420 0.975818740 N4 N 0.567116250 0.806823240 0.861078270 N5 N 0.303503120 0.324338520 0.921172320 N6 N 0.377121540 1.035844500 1.038509850 #END data_T2_01055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.1588 _cell_length_b 15.3378 _cell_length_c 21.2153 _cell_angle_alpha 90.0 _cell_angle_beta 153.3247 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605743630 0.201911920 0.895512160 C2 C 0.649317910 0.184833620 0.863946970 C3 C 0.757425640 0.126821410 0.935295560 C4 C 0.780607730 0.120648190 0.890308010 C5 C 0.860498340 0.086633030 0.858091020 C6 C 0.624785670 0.299930960 0.922225150 C7 C 0.712278980 0.338724750 1.042600120 C8 C 0.714825740 0.429377400 1.046638940 C9 C 0.756616380 0.574050890 1.104891640 C10 C 0.439747740 0.184040560 0.758789070 C11 C 0.371660480 0.125363330 0.741727450 C12 C 0.218592990 0.118515900 0.608295980 C13 C -0.026815370 0.083240780 0.412832990 C14 C 0.454593920 0.294150120 0.688502460 C15 C 0.567076990 0.235020540 0.751312700 C16 C 0.590136870 0.228908220 0.706182500 C17 C 0.698175580 0.170951720 0.777411850 C18 C 0.542544410 0.350118280 0.809590300 C19 C 0.544988590 0.440812550 0.813484680 C20 C 0.632393760 0.479681240 0.933742810 C21 C 0.357506310 0.234227800 0.646153990 C22 C 0.204371200 0.227450730 0.512613480 C23 C 0.136160930 0.168819320 0.495400000 H1 H 0.669627060 0.162928970 0.983001350 H2 H 0.820927240 0.088057830 1.022274780 H3 H 0.775789850 0.299961540 1.129584190 H4 H 0.435182400 0.086600790 0.828717520 H5 H 0.952126840 0.027319520 1.016227680 H6 H 0.857010440 0.473551380 1.242168000 H7 H 0.139795570 0.024204350 0.608590170 H8 H 0.390717290 0.333131830 0.601015890 H9 H 0.526608120 0.267663880 0.619184880 H10 H 0.481468940 0.479568610 0.726491840 H11 H 0.140862450 0.266207890 0.425626660 H12 H 0.713040270 0.173220420 0.688782810 H13 H 0.617921540 0.619452850 0.914722170 H14 H -0.099291470 0.170106740 0.281145760 O1 O 0.927377090 0.053958990 0.871471890 O2 O 0.802433630 0.640054670 1.168222020 O3 O -0.139574820 0.049860160 0.336058410 N1 N 0.877412330 0.070524320 0.936763290 N2 N 0.788458540 0.487923580 1.148113100 N3 N 0.117585840 0.067633070 0.555487150 N4 N 0.748646620 0.149102490 0.760410360 N5 N 0.659693600 0.566501880 0.971760540 N6 N -0.011179560 0.146211250 0.379134140 #END data_T2_01056 loop_ _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 12.5495 _cell_length_b 12.2785 _cell_length_c 33.24 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006772110 0.892337350 0.885680980 C2 C -0.014806590 0.997208730 0.862213510 C3 C -0.108465790 1.057843270 0.863264550 C4 C -0.112402900 1.151253280 0.839624560 C5 C -0.158854110 1.309335710 0.806766910 C6 C 0.036820850 0.806294090 0.854393370 C7 C -0.013426810 0.706361700 0.848862720 C8 C 0.026066620 0.639167550 0.818642900 C9 C 0.059775110 0.500849960 0.773647440 C10 C 0.107495880 0.913374280 0.910405740 C11 C 0.116662500 0.903523200 0.951973790 C12 C 0.215580280 0.926441060 0.968864130 C13 C 0.358960050 0.954439650 1.010814750 C14 C 0.166437620 0.950625990 0.841760250 C15 C 0.072067700 1.028923520 0.838316240 C16 C 0.068247950 1.122355590 0.814654280 C17 C -0.025326650 1.183041870 0.815671750 C18 C 0.123695610 0.838009040 0.830495890 C19 C 0.163288670 0.770874880 0.800251920 C20 C 0.113142940 0.670956040 0.794689930 C21 C 0.194370760 0.945089390 0.886508290 C22 C 0.293376950 0.968035820 0.903363210 C23 C 0.302656390 0.958229570 0.944911400 H1 H -0.060709050 0.867705440 0.904242310 H2 H -0.175552720 1.033350020 0.881724220 H3 H -0.080519060 0.681871650 0.867320210 H4 H 0.049563990 0.879036500 0.970428700 H5 H -0.264390370 1.230463150 0.846316590 H6 H -0.064227780 0.490287990 0.815998520 H7 H 0.209662840 0.905572820 1.033122450 H8 H 0.233914410 0.975262630 0.823197510 H9 H 0.135348210 1.146850230 0.796201770 H10 H 0.230383720 0.795372610 0.781797280 H11 H 0.360466000 0.992536360 0.884905910 H12 H -0.011833790 1.322663140 0.776843570 H13 H 0.188330380 0.582486310 0.746525900 H14 H 0.462220220 0.997770560 0.963649270 O1 O -0.208549000 1.387856870 0.795235660 O2 O 0.054359630 0.415680650 0.755418160 O3 O 0.414091130 0.961142670 1.040595640 N1 N -0.191595490 1.228792470 0.833660810 N2 N -0.004375910 0.536449610 0.805297800 N3 N 0.251824750 0.924865830 1.008389900 N4 N -0.055575330 1.278448790 0.796244620 N5 N 0.131643860 0.586106140 0.767881390 N6 N 0.387844780 0.974522560 0.970973550 #END data_T2_01057 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 27.8718 _cell_length_b 18.147 _cell_length_c 9.7793 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664078990 0.931199520 0.717863320 C2 C 0.633313060 0.968020290 0.607819150 C3 C 0.639565030 0.961332300 0.467169660 C4 C 0.607636610 0.999368540 0.383656020 C5 C 0.565383900 1.050055940 0.204568030 C6 C 0.682947090 0.993442510 0.808610990 C7 C 0.730945670 1.008143920 0.836825300 C8 C 0.740771160 1.067568520 0.922224300 C9 C 0.775574880 1.157718880 1.054878350 C10 C 0.629519420 0.886532320 0.806718570 C11 C 0.632582480 0.811334540 0.833295040 C12 C 0.597459780 0.780837470 0.917044490 C13 C 0.549305900 0.705028940 1.046647440 C14 C 0.596148440 1.010757290 0.819573580 C15 C 0.596351980 1.011307690 0.663160050 C16 C 0.564381270 1.049384700 0.579740060 C17 C 0.570589580 1.042756530 0.439125500 C18 C 0.645985820 1.036730290 0.863952160 C19 C 0.655761090 1.096197270 0.949396630 C20 C 0.703724150 1.110956810 0.977693880 C21 C 0.592558070 0.929820040 0.862059730 C22 C 0.557398390 0.899387500 0.945865850 C23 C 0.560412840 0.824225350 0.972513930 H1 H 0.692788020 0.897577450 0.674873520 H2 H 0.668108510 0.927894580 0.424436730 H3 H 0.759489470 0.974709920 0.794084080 H4 H 0.661126790 0.777904960 0.790544360 H5 H 0.624578760 0.980451220 0.171796790 H6 H 0.817008800 1.079012000 0.950269100 H7 H 0.609855190 0.664577880 0.942701370 H8 H 0.567438960 1.044381630 0.862554980 H9 H 0.535833890 1.082809480 0.622486740 H10 H 0.627214040 1.129625720 0.992135200 H11 H 0.528851960 0.932820540 0.988595630 H12 H 0.517127280 1.106294330 0.332680720 H13 H 0.709557450 1.204854480 1.111156030 H14 H 0.502404230 0.790421400 1.103587860 O1 O 0.552279750 1.066066940 0.090353760 O2 O 0.805023420 1.195514410 1.112838740 O3 O 0.532938100 0.651182620 1.102883040 N1 N 0.603615320 1.004800770 0.242293670 N2 N 0.783611980 1.096999790 0.970450000 N3 N 0.589853210 0.709350650 0.963405880 N4 N 0.545744890 1.072576290 0.328941530 N5 N 0.725741580 1.164775680 1.057097260 N6 N 0.531982670 0.777126430 1.050053240 #END data_T2_01058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1358 _cell_length_b 16.4544 _cell_length_c 17.602 _cell_angle_alpha 90.0 _cell_angle_beta 62.0345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.631115080 0.792367130 0.840663530 C2 C 0.647443100 0.817244060 0.919576090 C3 C 0.644853890 0.896375870 0.948170020 C4 C 0.661615570 0.906350760 1.021662900 C5 C 0.684134990 0.954958980 1.137692980 C6 C 0.770128370 0.742375200 0.783894950 C7 C 0.870740640 0.758544080 0.698374340 C8 C 0.990713510 0.705536300 0.657727560 C9 C 1.203692300 0.637905100 0.563110030 C10 C 0.499278980 0.733320190 0.873142510 C11 C 0.372123780 0.741892460 0.862696080 C12 C 0.264270060 0.681290970 0.897147660 C13 C 0.056771010 0.599647250 0.941135470 C14 C 0.665517170 0.669299260 0.920533240 C15 C 0.666161210 0.750282600 0.963033200 C16 C 0.682929070 0.760167500 1.036567710 C17 C 0.680377110 0.839233640 1.065221100 C18 C 0.788846820 0.675413360 0.827352310 C19 C 0.908816200 0.622334380 0.786773100 C20 C 1.009475560 0.638419080 0.701285710 C21 C 0.517997210 0.666358310 0.916600000 C22 C 0.410199470 0.605683490 0.951094200 C23 C 0.283031480 0.614173980 0.940705760 H1 H 0.616577520 0.844380680 0.806909960 H2 H 0.630383460 0.948087370 0.914608880 H3 H 0.856277160 0.810259100 0.664814890 H4 H 0.357668860 0.793611560 0.829138300 H5 H 0.653897270 1.033353720 1.052801100 H6 H 1.129544200 0.743085420 0.526766570 H7 H 0.079537040 0.708073010 0.872864670 H8 H 0.680057980 0.617289160 0.954289750 H9 H 0.697370810 0.708449540 1.070131650 H10 H 0.923264820 0.570619850 0.820338660 H11 H 0.424657070 0.553972740 0.984661080 H12 H 0.708313690 0.838686790 1.179137730 H13 H 1.183959720 0.548417200 0.653102160 H14 H 0.133954990 0.513405020 0.999199730 O1 O 0.691390210 1.000334120 1.189741660 O2 O 1.316110500 0.619080300 0.498827380 O3 O -0.063008780 0.573100080 0.953413180 N1 N 0.664318770 0.975180150 1.066741890 N2 N 1.109244320 0.703673850 0.574700220 N3 N 0.127109580 0.670911110 0.898410050 N4 N 0.693625730 0.870337820 1.134783280 N5 N 1.138552000 0.598831750 0.642741740 N6 N 0.156416810 0.566068870 0.966451760 #END data_T2_01059 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 20.3082 _cell_length_b 21.9492 _cell_length_c 12.3623 _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 0.073574900 0.828500550 0.217336090 C2 C 0.103418900 0.875535310 0.140307410 C3 C 0.140343670 0.862782710 0.048206840 C4 C 0.163206280 0.912182680 -0.011462080 C5 C 0.211555580 0.976221740 -0.135740720 C6 C 0.100451870 0.843579580 0.329786740 C7 C 0.134890560 0.803952570 0.397046040 C8 C 0.155258750 0.826471390 0.496774810 C9 C 0.198995070 0.840897280 0.666667960 C10 C -0.000280310 0.842002040 0.221387110 C11 C -0.050539860 0.801056400 0.197456360 C12 C -0.114889110 0.822257450 0.205963620 C13 C -0.227506060 0.834252630 0.207493200 C14 C 0.048532030 0.939075570 0.275065240 C15 C 0.089792950 0.935699250 0.171718020 C16 C 0.112626790 0.985164250 0.112100020 C17 C 0.149548650 0.972486500 0.020021480 C18 C 0.086825940 0.903743920 0.361197600 C19 C 0.107173460 0.926335430 0.460939690 C20 C 0.141601250 0.886775350 0.528258600 C21 C -0.013906310 0.902166430 0.252797860 C22 C -0.078256730 0.923438560 0.261349850 C23 C -0.128546760 0.882561130 0.237447140 H1 H 0.084160370 0.781769320 0.192935840 H2 H 0.150860000 0.816316290 0.023947670 H3 H 0.145411500 0.757487560 0.372783770 H4 H -0.040013420 0.754592940 0.173190830 H5 H 0.218643390 0.880958180 -0.149125360 H6 H 0.207138120 0.757066370 0.585486010 H7 H -0.183316100 0.750988600 0.165088510 H8 H 0.037949830 0.985808210 0.299460880 H9 H 0.102096400 1.031628220 0.136357530 H10 H 0.096647610 0.972800780 0.485194220 H11 H -0.088777080 0.969905460 0.285601750 H12 H 0.179030820 1.055863960 -0.057810210 H13 H 0.167524480 0.931971760 0.676802900 H14 H -0.222928720 0.925894130 0.256406020 O1 O 0.242026600 0.994935390 -0.213064740 O2 O 0.226908070 0.832209570 0.751803740 O3 O -0.285925420 0.824229230 0.199626510 N1 N 0.200594380 0.915842320 -0.105465080 N2 N 0.189840850 0.799958400 0.581673790 N3 N -0.175382780 0.794267780 0.188474950 N4 N 0.179260010 1.010041710 -0.056285200 N5 N 0.168506890 0.894157960 0.630853510 N6 N -0.196716950 0.888467420 0.237654540 #END data_T2_01060 loop_ _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 12.7338 _cell_length_b 12.4505 _cell_length_c 16.4729 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270078950 0.372829010 0.982666100 C2 C 0.250931750 0.326733180 0.897871340 C3 C 0.259486250 0.219185600 0.875802920 C4 C 0.238714980 0.193345560 0.795223590 C5 C 0.213204170 0.109979330 0.672043170 C6 C 0.354383960 0.459359790 0.972722790 C7 C 0.449957490 0.463352060 1.013600750 C8 C 0.516215870 0.549082920 0.995987190 C9 C 0.651309190 0.671626370 0.989020290 C10 C 0.169216970 0.431829620 1.006236090 C11 C 0.109071800 0.412643080 1.075275270 C12 C 0.019570340 0.475181930 1.085825880 C13 C -0.132808200 0.554918220 1.130835680 C14 C 0.217887830 0.518234400 0.878588700 C15 C 0.222534460 0.405848550 0.841242840 C16 C 0.201722410 0.380116570 0.760612850 C17 C 0.210251610 0.272644790 0.738463430 C18 C 0.325986650 0.538475620 0.916093890 C19 C 0.392193010 0.624284570 0.898409360 C20 C 0.487752770 0.628382360 0.939226810 C21 C 0.140819470 0.510945460 0.949607140 C22 C 0.051307870 0.573574780 0.960084540 C23 C -0.008893000 0.554481030 1.029065890 H1 H 0.292137030 0.311374370 1.026649820 H2 H 0.281408700 0.158087140 0.919542710 H3 H 0.471883860 0.402249300 1.057335900 H4 H 0.131003110 0.351535440 1.119005150 H5 H 0.257080700 0.023333190 0.776207810 H6 H 0.658161880 0.537528210 1.066407390 H7 H -0.059701360 0.430662500 1.196224730 H8 H 0.195831160 0.579684300 0.834600790 H9 H 0.179781730 0.441220500 0.716882910 H10 H 0.370256230 0.685384290 0.854674890 H11 H 0.029376320 0.634670130 0.916344910 H12 H 0.174525480 0.253333270 0.611579970 H13 H 0.575606270 0.767530080 0.901780900 H14 H -0.142255390 0.660664360 1.031597670 O1 O 0.206975180 0.042045950 0.619691310 O2 O 0.733762820 0.717413990 1.000856350 O3 O -0.209107460 0.577042810 1.171356400 N1 N 0.239845700 0.096249460 0.753527130 N2 N 0.615018060 0.577212040 1.024967000 N3 N -0.056439110 0.477274750 1.146408570 N4 N 0.195383600 0.220121270 0.664863230 N5 N 0.570556340 0.701083590 0.936302690 N6 N -0.100901180 0.601146390 1.057744250 #END data_T2_01061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.834 _cell_length_b 18.7829 _cell_length_c 9.7354 _cell_angle_alpha 37.8249 _cell_angle_beta 105.3616 _cell_angle_gamma 115.7407 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755068760 0.726311930 0.630820830 C2 C 0.808479770 0.644935490 0.810293840 C3 C 0.848329210 0.638679180 0.962954870 C4 C 0.894186670 0.558510210 1.113631050 C5 C 0.976218130 0.442836270 1.392567570 C6 C 0.800272670 0.807563540 0.404085790 C7 C 0.833232420 0.938091350 0.215105640 C8 C 0.872188230 0.994731540 0.024063460 C9 C 0.941468990 1.131536710 -0.327646220 C10 C 0.663729730 0.636498340 0.675649610 C11 C 0.581881730 0.623150570 0.715104050 C12 C 0.506003790 0.535874020 0.752570880 C13 C 0.363349240 0.407062540 0.822608260 C14 C 0.765726030 0.594809090 0.627242610 C15 C 0.814278260 0.573384690 0.808346690 C16 C 0.860124270 0.493135230 0.958994530 C17 C 0.899998620 0.486792990 1.111679550 C18 C 0.806071350 0.736012410 0.402138510 C19 C 0.845027690 0.792545740 0.211145650 C20 C 0.878000450 0.923014450 0.022111540 C21 C 0.669528310 0.564946960 0.673702630 C22 C 0.593677060 0.477606030 0.711143610 C23 C 0.511815670 0.464156940 0.750619350 H1 H 0.750567090 0.781887760 0.632337530 H2 H 0.843841200 0.693932630 0.964462460 H3 H 0.828750830 0.993345620 0.216618100 H4 H 0.577407770 0.678406270 0.716621350 H5 H 0.949551210 0.565236800 1.330881620 H6 H 0.917729790 1.195742880 -0.243985190 H7 H 0.388472140 0.532472330 0.809119500 H8 H 0.770232290 0.539231720 0.625734570 H9 H 0.864592950 0.437869620 0.957495940 H10 H 0.849502670 0.737281000 0.209651710 H11 H 0.598159690 0.422343110 0.709653270 H12 H 0.966408490 0.357227610 1.325221550 H13 H 0.934585580 0.987734250 -0.249648500 H14 H 0.405329340 0.324464960 0.803454480 O1 O 1.019913640 0.398759320 1.547144740 O2 O 0.978108410 1.226886170 -0.521346660 O3 O 0.282966890 0.355714930 0.861863400 N1 N 0.940664080 0.530119420 1.284413880 N2 N 0.910910420 1.119886720 -0.188684010 N3 N 0.415851890 0.499504750 0.796299160 N4 N 0.949742760 0.418091370 1.281365450 N5 N 0.919989680 1.007858750 -0.191732220 N6 N 0.424930900 0.387476410 0.793251370 #END data_T2_01062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7902 _cell_length_b 18.0681 _cell_length_c 13.3196 _cell_angle_alpha 90.0 _cell_angle_beta 77.8859 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480115430 1.196408630 0.599392990 C2 C 0.556322240 1.192199780 0.545620360 C3 C 0.608575850 1.157521660 0.583577190 C4 C 0.674897730 1.159820210 0.522690570 C5 C 0.791167370 1.147930760 0.453481320 C6 C 0.461743910 1.278731090 0.607745650 C7 C 0.434460180 1.316835230 0.697956930 C8 C 0.421220670 1.391928870 0.689331850 C9 C 0.390650130 1.514377480 0.716570370 C10 C 0.439372620 1.163275450 0.524541170 C11 C 0.393300610 1.104280740 0.544776390 C12 C 0.361273450 1.082248220 0.466156680 C13 C 0.296031990 1.025439250 0.364211590 C14 C 0.505116290 1.262195950 0.423525530 C15 C 0.569925100 1.227994720 0.449930690 C16 C 0.636246080 1.230333290 0.388931640 C17 C 0.688532250 1.195698320 0.426778410 C18 C 0.475346920 1.314526340 0.512055430 C19 C 0.462130830 1.389647580 0.503309310 C20 C 0.434855270 1.427807250 0.593419620 C21 C 0.452975660 1.199070610 0.428850810 C22 C 0.420971080 1.177092840 0.350129960 C23 C 0.374907890 1.118126230 0.370244710 H1 H 0.469551800 1.168605140 0.673719260 H2 H 0.598065180 1.129872100 0.657475660 H3 H 0.423954450 1.289187210 0.771856520 H4 H 0.382800540 1.076634730 0.618677520 H5 H 0.746166610 1.102774830 0.597471810 H6 H 0.379485450 1.438255740 0.838329150 H7 H 0.292879490 0.990626980 0.515740300 H8 H 0.515684590 1.289999390 0.349199230 H9 H 0.646747080 1.257973000 0.315026060 H10 H 0.472636660 1.417288830 0.429404840 H11 H 0.431482320 1.204736410 0.276227090 H12 H 0.785712450 1.206836090 0.319287380 H13 H 0.419029690 1.542317150 0.560144660 H14 H 0.332424210 1.094689380 0.237556410 O1 O 0.851610550 1.131458340 0.441744430 O2 O 0.369991390 1.572088130 0.758092850 O3 O 0.256248110 0.984152740 0.334390720 N1 N 0.737624980 1.131591780 0.536716890 N2 N 0.394645910 1.445398380 0.762013110 N3 N 0.313620090 1.026710200 0.460280730 N4 N 0.758923150 1.187636260 0.386894380 N5 N 0.415944490 1.501443060 0.612190650 N6 N 0.334918620 1.082754730 0.310458010 #END data_T2_01063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.9201 _cell_length_b 8.7327 _cell_length_c 46.3112 _cell_angle_alpha 90.0 _cell_angle_beta 21.3444 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311568900 0.778179230 0.770606400 C2 C 0.247325920 0.665322560 0.837412760 C3 C 0.160390610 0.698637920 0.918153280 C4 C 0.112533020 0.579584150 0.969728290 C5 C 0.007147880 0.426385860 1.077653640 C6 C 0.401908960 0.775824480 0.715029890 C7 C 0.444982500 0.902077200 0.692847000 C8 C 0.527166280 0.875979720 0.641469500 C9 C 0.661776780 0.894337730 0.559388200 C10 C 0.333033520 0.708006740 0.723867530 C11 C 0.318158410 0.777209450 0.709144060 C12 C 0.342371540 0.694044250 0.665234550 C13 C 0.369987060 0.607074500 0.596940190 C14 C 0.381122580 0.507093360 0.718684010 C15 C 0.285170270 0.517824530 0.809161590 C16 C 0.237370870 0.398607150 0.860686850 C17 C 0.150465290 0.431743170 0.941411480 C18 C 0.439753570 0.628325530 0.686778580 C19 C 0.521963400 0.602043180 0.635380120 C20 C 0.565098720 0.728138530 0.613152630 C21 C 0.370878040 0.560507610 0.695616230 C22 C 0.395139020 0.477177230 0.651677420 C23 C 0.380303760 0.546203600 0.636917780 H1 H 0.282171410 0.892746050 0.792552720 H2 H 0.131164050 0.812551300 0.939967960 H3 H 0.415752550 1.015988990 0.714666410 H4 H 0.288924760 0.891119700 0.730968820 H5 H -0.019200100 0.659057990 1.090579590 H6 H 0.580118880 1.087471410 0.616099970 H7 H 0.312965260 0.824468490 0.650498000 H8 H 0.410515690 0.392524000 0.696742600 H9 H 0.266598750 0.284692160 0.838864830 H10 H 0.551187980 0.488126650 0.613562710 H11 H 0.424360430 0.363259290 0.629864970 H12 H 0.090818900 0.230258670 1.008449430 H13 H 0.690139520 0.658672800 0.533968060 H14 H 0.422986220 0.395670180 0.568366280 O1 O -0.061523060 0.382605840 1.145072290 O2 O 0.725648240 0.945300910 0.521867260 O3 O 0.374748680 0.599856950 0.567056350 N1 N 0.026248440 0.572919340 1.051928510 N2 N 0.586836310 0.973647720 0.608115920 N3 N 0.336972740 0.727659270 0.640270060 N4 N 0.085501720 0.341979860 1.007695350 N5 N 0.646089400 0.742708060 0.563883110 N6 N 0.396225770 0.496719280 0.596037210 #END data_T2_01064 loop_ _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 36.7484 _cell_length_b 11.7366 _cell_length_c 12.6057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611712860 0.958115290 0.528122700 C2 C 0.627336220 0.992531830 0.635938000 C3 C 0.614013790 1.078290530 0.701558720 C4 C 0.632125700 1.096532050 0.796969730 C5 C 0.651833930 1.159697120 0.960051160 C6 C 0.642989970 0.968713520 0.448658450 C7 C 0.642835740 1.034453880 0.356771100 C8 C 0.674117140 1.032660110 0.294636170 C9 C 0.718126390 1.058836710 0.166960010 C10 C 0.603052810 0.830913500 0.536000630 C11 C 0.569314620 0.780792370 0.517597360 C12 C 0.567003240 0.663112350 0.528973240 C13 C 0.549013650 0.475411450 0.536974150 C14 C 0.667637100 0.837949890 0.581096600 C15 C 0.657764640 0.927149570 0.664761020 C16 C 0.675909250 0.945294450 0.760188800 C17 C 0.662624830 1.030997750 0.825859810 C18 C 0.673418620 0.903330980 0.477481630 C19 C 0.704731850 0.901456520 0.415402000 C20 C 0.704616430 0.967125940 0.323526210 C21 C 0.633481440 0.765530810 0.564823940 C22 C 0.631210430 0.647795860 0.576227740 C23 C 0.597502310 0.597578120 0.557863230 H1 H 0.588078090 1.008903120 0.505737170 H2 H 0.590511480 1.128775360 0.679297570 H3 H 0.619334540 1.084945860 0.334513880 H4 H 0.545814790 0.831292820 0.495344360 H5 H 0.606576060 1.232623010 0.883895640 H6 H 0.667265470 1.140275660 0.157813340 H7 H 0.512443130 0.606163300 0.496585540 H8 H 0.691272450 0.787167340 0.603487310 H9 H 0.699407170 0.894789000 0.782448880 H10 H 0.728230880 0.850958090 0.437665890 H11 H 0.654710930 0.597305790 0.598495340 H12 H 0.695036100 1.042547020 0.967688840 H13 H 0.755725380 0.950197860 0.241604700 H14 H 0.600903400 0.416086890 0.580376520 O1 O 0.654296120 1.212673790 1.042133230 O2 O 0.734005970 1.091370560 0.088465900 O3 O 0.530656540 0.389854140 0.533433770 N1 N 0.626263580 1.173281010 0.879243800 N2 N 0.683033610 1.086913520 0.200084490 N3 N 0.538218520 0.587311380 0.516932950 N4 N 0.673905680 1.070911120 0.924372430 N5 N 0.730675850 0.984544200 0.245213390 N6 N 0.585860720 0.484941720 0.562062020 #END data_T2_01065 loop_ _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 11.6918 _cell_length_b 23.1943 _cell_length_c 29.3603 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609622890 0.589157600 0.857000430 C2 C 0.544543510 0.532182850 0.852882910 C3 C 0.581449060 0.483405470 0.829511710 C4 C 0.509488680 0.435639430 0.829803440 C5 C 0.424196100 0.347040580 0.820001580 C6 C 0.529187900 0.635848070 0.838889060 C7 C 0.553171280 0.674255200 0.803742850 C8 C 0.468290150 0.713695890 0.792261730 C9 C 0.359162580 0.786041570 0.760738030 C10 C 0.622697170 0.600685170 0.908034040 C11 C 0.725309140 0.609501980 0.931030580 C12 C 0.719076470 0.619339940 0.977706090 C13 C 0.755101580 0.637047650 1.053516060 C14 C 0.415941860 0.590976480 0.899113880 C15 C 0.439161530 0.533172590 0.875796940 C16 C 0.367088010 0.485418600 0.876121830 C17 C 0.403861730 0.436631430 0.852770750 C18 C 0.423805160 0.636837810 0.861803160 C19 C 0.338807950 0.676268230 0.850353450 C20 C 0.362662820 0.714687940 0.815228960 C21 C 0.517314420 0.601674870 0.930948210 C22 C 0.510946920 0.611515080 0.977640830 C23 C 0.613449790 0.620331960 1.000673370 H1 H 0.691476480 0.588387210 0.839201360 H2 H 0.662842390 0.482642490 0.811819300 H3 H 0.634561090 0.673489460 0.786047950 H4 H 0.806694790 0.608733180 0.913332640 H5 H 0.584863350 0.366137380 0.791600760 H6 H 0.525329740 0.768047630 0.737348080 H7 H 0.887807550 0.631629370 1.005383800 H8 H 0.334086000 0.591743590 0.916911400 H9 H 0.285706470 0.486183980 0.893822770 H10 H 0.257422930 0.677030930 0.868051920 H11 H 0.429557520 0.612275040 0.995336270 H12 H 0.278501870 0.369014530 0.858215250 H13 H 0.218968810 0.770925940 0.803963100 H14 H 0.581445660 0.634507780 1.071998170 O1 O 0.406260110 0.297839420 0.808247150 O2 O 0.328071900 0.825726320 0.736993700 O3 O 0.804162150 0.646542460 1.089040550 N1 N 0.519427620 0.381178410 0.810408130 N2 N 0.463734250 0.757114200 0.759656520 N3 N 0.802786320 0.629529160 1.010369370 N4 N 0.354429880 0.382728040 0.846284930 N5 N 0.298736110 0.758663630 0.795533100 N6 N 0.637788190 0.631078540 1.046246100 #END data_T2_01066 loop_ _symmetry_equiv_pos_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 23.1052 _cell_length_b 17.0056 _cell_length_c 7.2561 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312058300 0.197038490 0.704392960 C2 C 0.351387950 0.260595020 0.785455400 C3 C 0.384446750 0.314056330 0.685405840 C4 C 0.417518500 0.367527430 0.785228680 C5 C 0.478562660 0.466203420 0.882198770 C6 C 0.332896260 0.118977980 0.785456120 C7 C 0.350411090 0.053332510 0.685406750 C8 C 0.367928490 -0.012330220 0.785233090 C9 C 0.400257980 -0.133517660 0.882205050 C10 C 0.251883430 0.211547540 0.785455790 C11 C 0.201284390 0.223770630 0.685407230 C12 C 0.150673250 0.236002000 0.785232590 C13 C 0.057266260 0.258579730 0.882203450 C14 C 0.312058600 0.197039160 1.060012200 C15 C 0.351388020 0.260595290 0.978948200 C16 C 0.384446990 0.314057040 1.078995960 C17 C 0.417518560 0.367527760 0.979171300 C18 C 0.332896410 0.118978220 0.978950160 C19 C 0.350411400 0.053333350 1.079001000 C20 C 0.367928700 -0.012330040 0.979176140 C21 C 0.251883530 0.211547870 0.978949960 C22 C 0.201284760 0.223771310 1.078999270 C23 C 0.150673260 0.236002330 0.979174800 H1 H 0.312059880 0.197039800 0.554098780 H2 H 0.384440380 0.314057290 0.535969700 H3 H 0.350409110 0.053335260 0.535970620 H4 H 0.201287580 0.223775190 0.535970950 H5 H 0.464492050 0.443459460 0.600942640 H6 H 0.392798100 -0.105589180 0.600948230 H7 H 0.078797930 0.253392420 0.600947170 H8 H 0.312060310 0.197040930 1.210306390 H9 H 0.384440920 0.314058920 1.228432090 H10 H 0.350409650 0.053336950 1.228437140 H11 H 0.201288140 0.223776280 1.228435550 H12 H 0.464492360 0.443460470 1.163455550 H13 H 0.392797350 -0.105589310 1.163461410 H14 H 0.078798020 0.253391710 1.163460510 O1 O 0.512273120 0.520695600 0.882198260 O2 O 0.418101110 -0.200446410 0.882205860 O3 O 0.005685740 0.271061540 0.882203980 N1 N 0.454636510 0.427538890 0.730722420 N2 N 0.387583000 -0.086029700 0.730727890 N3 N 0.093870260 0.249730150 0.730726640 N4 N 0.454636550 0.427539410 1.033676370 N5 N 0.387583430 -0.086029100 1.033681990 N6 N 0.093870540 0.249730890 1.033681010 #END data_T2_01067 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 28.3591 _cell_length_b 14.8424 _cell_length_c 9.9492 _cell_angle_alpha 90.0 _cell_angle_beta 138.1158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150378230 0.177089110 0.470490270 C2 C 0.149793690 0.170791470 0.622708160 C3 C 0.099485630 0.126358350 0.593468240 C4 C 0.108374290 0.128400790 0.751099710 C5 C 0.098924190 0.111893720 0.960427390 C6 C 0.151683710 0.277635900 0.439587810 C7 C 0.102958660 0.323070230 0.256332870 C8 C 0.113436940 0.414996260 0.259918710 C9 C 0.106925890 0.564363270 0.184949960 C10 C 0.221700080 0.139376520 0.576539950 C11 C 0.231846910 0.068533200 0.508482620 C12 C 0.301210000 0.044148650 0.627300770 C13 C 0.403376090 -0.021149080 0.765010130 C14 C 0.255718930 0.259777380 0.802959880 C15 C 0.207109750 0.215782240 0.803605130 C16 C 0.216074030 0.217875530 0.961436940 C17 C 0.165823600 0.173496100 0.932417320 C18 C 0.209000060 0.322627070 0.620485870 C19 C 0.219548250 0.414588320 0.624305590 C20 C 0.170886250 0.460091910 0.441236480 C21 C 0.279016530 0.184367580 0.757438300 C22 C 0.348435790 0.160050940 0.876453060 C23 C 0.358659220 0.089243830 0.808617970 H1 H 0.105857270 0.142142750 0.329981520 H2 H 0.055224880 0.091605960 0.453762690 H3 H 0.058694720 0.288319540 0.116628860 H4 H 0.187579130 0.033784720 0.368779890 H5 H 0.024410250 0.055497420 0.670128370 H6 H 0.031740000 0.469732230 -0.039825510 H7 H 0.303135020 -0.066311790 0.491239990 H8 H 0.300237630 0.294723550 0.943472100 H9 H 0.260344540 0.252616380 1.101148540 H10 H 0.263815600 0.449330870 0.764018660 H11 H 0.392699370 0.194796150 1.016167120 H12 H 0.191036620 0.186292350 1.196023560 H13 H 0.198367190 0.600527400 0.486068620 H14 H 0.469761550 0.064484530 1.017133320 O1 O 0.077842990 0.090326270 1.025960600 O2 O 0.087475120 0.634393860 0.093480780 O3 O 0.443932830 -0.069670300 0.791011460 N1 N 0.069017530 0.091970140 0.772314370 N2 N 0.075867950 0.479442260 0.108237230 N3 N 0.329725730 -0.021944320 0.604953530 N4 N 0.158757990 0.162412620 1.055547010 N5 N 0.165608170 0.549884980 0.391470040 N6 N 0.419466160 0.048498230 0.888186820 #END data_T2_01068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.3075 _cell_length_b 19.7851 _cell_length_c 12.48 _cell_angle_alpha 90.0 _cell_angle_beta 56.1606 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193030400 0.291410010 0.847758120 C2 C 0.191849430 0.332614420 0.745561390 C3 C 0.238961680 0.351105130 0.625233950 C4 C 0.228919290 0.388786700 0.545726010 C5 C 0.235341090 0.449968060 0.381166370 C6 C 0.163211470 0.334627490 0.970118340 C7 C 0.186240420 0.354820600 1.038649170 C8 C 0.152106280 0.394197680 1.148047050 C9 C 0.114065090 0.458497900 1.332120400 C10 C 0.154481280 0.230313620 0.877284180 C11 C 0.170175990 0.162795890 0.867704770 C12 C 0.128707980 0.114441690 0.898961990 C13 C 0.077132290 0.016826250 0.938812430 C14 C 0.091329590 0.325532490 0.920423940 C15 C 0.136513870 0.351180400 0.785099120 C16 C 0.126401850 0.388870890 0.705658670 C17 C 0.173455090 0.407395820 0.585355580 C18 C 0.107875570 0.353193710 1.009656320 C19 C 0.073679450 0.392586830 1.119074480 C20 C 0.096641990 0.412807040 1.187676830 C21 C 0.099145350 0.248879760 0.916822060 C22 C 0.057615640 0.200561990 0.948129850 C23 C 0.073243890 0.133050720 0.938591520 H1 H 0.236012650 0.276990570 0.817044230 H2 H 0.281696130 0.336759270 0.594700510 H3 H 0.228976460 0.340479320 1.008110490 H4 H 0.212913890 0.148460020 0.837160340 H5 H 0.307903280 0.411023380 0.366191670 H6 H 0.196872720 0.418826430 1.236799550 H7 H 0.163065890 0.014483120 0.876696310 H8 H 0.048348840 0.339955090 0.951131260 H9 H 0.083664190 0.403202540 0.736195010 H10 H 0.030943340 0.406922950 1.149605740 H11 H 0.014881230 0.214903610 0.978656100 H12 H 0.147034490 0.464997620 0.481133460 H13 H 0.036003350 0.472799680 1.351743750 H14 H 0.002196640 0.068457420 0.991640920 O1 O 0.254201940 0.478616010 0.279348640 O2 O 0.108368120 0.488857820 1.422842900 O3 O 0.063967640 -0.042218490 0.949855110 N1 N 0.265276150 0.415098780 0.422461900 N2 N 0.161422640 0.422405910 1.236805960 N3 N 0.129795530 0.044191500 0.900011220 N4 N 0.178636600 0.444167690 0.484366490 N5 N 0.074783190 0.451475240 1.298710220 N6 N 0.043155970 0.073260670 0.961915410 #END data_T2_01069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6087 _cell_length_b 10.267 _cell_length_c 34.0257 _cell_angle_alpha 90.0 _cell_angle_beta 58.5573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248426840 0.880519980 0.626795700 C2 C 0.321565500 0.858527010 0.650636410 C3 C 0.391582880 0.748645060 0.646252970 C4 C 0.451529470 0.747349760 0.670891280 C5 C 0.566548170 0.697534010 0.703701650 C6 C 0.114191040 0.907308390 0.665183410 C7 C 0.009792180 0.838441740 0.673039690 C8 C -0.104713750 0.878182590 0.709916870 C9 C -0.311645270 0.904109850 0.765308300 C10 C 0.297271940 1.007877750 0.599866000 C11 C 0.346861830 1.023562240 0.552798060 C12 C 0.386391320 1.147870060 0.534737360 C13 C 0.463752540 1.329871680 0.488735790 C14 C 0.230494570 1.073755780 0.678421500 C15 C 0.311808450 0.963666960 0.678726030 C16 C 0.371735910 0.962513540 0.703391010 C17 C 0.441749830 0.852734130 0.699046160 C18 C 0.104433830 1.012448890 0.693273250 C19 C -0.010054820 1.052312350 0.730178350 C20 C -0.114493700 0.983567010 0.738071950 C21 C 0.287514900 1.113018400 0.627955830 C22 C 0.327014650 1.237431580 0.609936480 C23 C 0.376611700 1.253254290 0.562892170 H1 H 0.256007070 0.798850710 0.604978000 H2 H 0.399123350 0.667453390 0.624555110 H3 H 0.017333160 0.757243550 0.651344150 H4 H 0.354402920 0.942356310 0.531105280 H5 H 0.553093650 0.568332810 0.658553210 H6 H -0.250895480 0.757462080 0.714951210 H7 H 0.459001920 1.147232240 0.461751370 H8 H 0.222917390 1.155419880 0.700240620 H9 H 0.364206130 1.043722450 0.725080880 H10 H -0.017584170 1.133514860 0.751870490 H11 H 0.319484780 1.318626640 0.631631470 H12 H 0.524728680 0.873990370 0.740214010 H13 H -0.279261680 1.063121510 0.796611600 H14 H 0.430634390 1.452890610 0.543412410 O1 O 0.632765860 0.640925990 0.714046520 O2 O -0.423221740 0.889344990 0.788118080 O3 O 0.509194290 1.401276160 0.455556940 N1 N 0.527206190 0.655400590 0.674367140 N2 N -0.224832230 0.832297610 0.727125200 N3 N 0.439155950 1.196889170 0.490289560 N4 N 0.511929620 0.820019520 0.718347340 N5 N -0.240108880 0.996916030 0.771105610 N6 N 0.423879580 1.361507940 0.534269900 #END data_T2_01070 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 17.1865 _cell_length_b 17.1865 _cell_length_c 17.1865 _cell_angle_alpha 103.8179 _cell_angle_beta 103.8179 _cell_angle_gamma 103.8179 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198164060 0.696376940 0.092637900 C2 C 0.167767270 0.614127180 0.112110730 C3 C 0.084165000 0.569002510 0.098081680 C4 C 0.069512200 0.495285200 0.120157540 C5 C 0.012362630 0.371719910 0.145154620 C6 C 0.259708650 0.760497410 0.175647600 C7 C 0.253428760 0.838475900 0.215065140 C8 C 0.316120810 0.887890320 0.290592960 C9 C 0.401715730 0.991568760 0.414226130 C10 C 0.250924980 0.679727640 0.034064150 C11 C 0.237238370 0.689757920 -0.045580900 C12 C 0.292516410 0.671200880 -0.089146800 C13 C 0.364425250 0.649426970 -0.185313400 C14 C 0.320863310 0.645524620 0.156862280 C15 C 0.234528160 0.586458490 0.147055230 C16 C 0.219965390 0.512720520 0.169163470 C17 C 0.136428260 0.467552120 0.155183220 C18 C 0.326469950 0.732828570 0.210592440 C19 C 0.389230470 0.782193170 0.286147660 C20 C 0.383037020 0.860157310 0.325618960 C21 C 0.317686290 0.652058670 0.069008880 C22 C 0.373039370 0.633475660 0.025501390 C23 C 0.359432370 0.643467870 -0.054121220 H1 H 0.146306230 0.717866610 0.065495870 H2 H 0.032607810 0.590371110 0.071086280 H3 H 0.201868110 0.859841970 0.188073390 H4 H 0.185673780 0.711121360 -0.072568170 H5 H -0.063795110 0.437222770 0.092634490 H6 H 0.292663200 1.004699410 0.338965330 H7 H 0.258509610 0.691450500 -0.209913340 H8 H 0.372717540 0.624031300 0.184006030 H9 H 0.271527810 0.491351040 0.196143840 H10 H 0.440789520 0.760821260 0.313131660 H11 H 0.424594840 0.612101520 0.052490120 H12 H 0.130288740 0.356785430 0.194223450 H13 H 0.486748410 0.924263360 0.440553840 H14 H 0.452594720 0.611014880 -0.108323530 O1 O -0.037673830 0.311140510 0.149287500 O2 O 0.430516100 1.056487560 0.472821260 O3 O 0.385650350 0.645045950 -0.248096830 N1 N -0.004394650 0.436365070 0.114857970 N2 N 0.329024940 0.967169590 0.345278770 N3 N 0.297094130 0.674188050 -0.168120530 N4 N 0.100133650 0.393043790 0.169570870 N5 N 0.433553020 0.923848130 0.399992070 N6 N 0.401622300 0.630866450 -0.113407440 #END data_T2_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 20.8568 _cell_length_b 12.6624 _cell_length_c 22.2933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.670515230 0.687457090 0.667860780 C2 C 0.663345640 0.680155200 0.736021880 C3 C 0.711394640 0.699063540 0.777990230 C4 C 0.695188280 0.688239270 0.838210510 C5 C 0.693336330 0.681221500 0.941388680 C6 C 0.650300530 0.579854760 0.643055840 C7 C 0.687381640 0.514394690 0.606840420 C8 C 0.660200950 0.419191270 0.588855260 C9 C 0.638093470 0.256462550 0.547698130 C10 C 0.619708880 0.766208970 0.646694000 C11 C 0.631070270 0.857464810 0.613559480 C12 C 0.578165200 0.919018990 0.598660790 C13 C 0.508581390 1.045603320 0.563203270 C14 C 0.556179870 0.634570750 0.700311550 C15 C 0.601135600 0.651379740 0.753678260 C16 C 0.584851210 0.640530410 0.813905830 C17 C 0.632833620 0.659396980 0.855907980 C18 C 0.588090140 0.551078970 0.660712390 C19 C 0.560836920 0.455860990 0.642756530 C20 C 0.597846230 0.390348600 0.606552770 C21 C 0.557498430 0.737433320 0.664350570 C22 C 0.504526260 0.798931200 0.649475330 C23 C 0.515810670 0.890176800 0.616358180 H1 H 0.718837170 0.709807440 0.654148180 H2 H 0.759437370 0.721296290 0.764350850 H3 H 0.735426280 0.536623330 0.593204760 H4 H 0.679117190 0.879688330 0.599928020 H5 H 0.777003930 0.721343200 0.893981640 H6 H 0.726426470 0.332480690 0.533551940 H7 H 0.607862300 1.054942100 0.547761770 H8 H 0.507859420 0.612218830 0.714027960 H9 H 0.536803370 0.618316280 0.827539220 H10 H 0.512790950 0.433642770 0.656393540 H11 H 0.456482450 0.776707500 0.663116310 H12 H 0.596149990 0.637688590 0.945311650 H13 H 0.545571940 0.248826440 0.584880660 H14 H 0.427008070 0.971286210 0.599090680 O1 O 0.709530680 0.685310140 0.993480520 O2 O 0.643097500 0.174571110 0.520074150 O3 O 0.487373120 1.123480660 0.538745040 N1 N 0.730544180 0.700856830 0.890600680 N2 N 0.683238170 0.337113230 0.553466930 N3 N 0.572333430 1.012872040 0.566742450 N4 N 0.633141190 0.655802900 0.918245520 N5 N 0.585835280 0.292058850 0.581112060 N6 N 0.474930400 0.967817950 0.594387590 #END data_T2_01072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.892 _cell_length_b 12.3335 _cell_length_c 21.6674 _cell_angle_alpha 90.0 _cell_angle_beta 85.2771 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213736290 0.155139800 0.149817880 C2 C 0.202417560 0.155797610 0.220655200 C3 C 0.097859610 0.128188430 0.258673620 C4 C 0.106224770 0.134009360 0.322310680 C5 C 0.072349560 0.130178340 0.428578910 C6 C 0.253830540 0.269542150 0.129717150 C7 C 0.192503910 0.337607920 0.091257540 C8 C 0.244119600 0.439117670 0.078395290 C9 C 0.290071060 0.611870250 0.043476610 C10 C 0.322383150 0.080732970 0.130233580 C11 C 0.318686350 -0.009984480 0.092229610 C12 C 0.427941330 -0.067300910 0.079827800 C13 C 0.580269720 -0.187679530 0.045762080 C14 C 0.414681270 0.214607850 0.195375600 C15 C 0.311752060 0.188154200 0.245443090 C16 C 0.320260390 0.194006040 0.309095640 C17 C 0.215813440 0.166441120 0.347156210 C18 C 0.363165650 0.301899090 0.154505230 C19 C 0.414906920 0.403426180 0.141680200 C20 C 0.353708380 0.471549810 0.103240890 C21 C 0.431718380 0.113089770 0.155021710 C22 C 0.541088070 0.055833640 0.142651970 C23 C 0.537529820 -0.034869270 0.104673250 H1 H 0.128809350 0.130007580 0.130565950 H2 H 0.013426320 0.103190260 0.239526370 H3 H 0.108065420 0.312613410 0.072114080 H4 H 0.234241690 -0.034974380 0.073090420 H5 H -0.066138510 0.087765410 0.370917230 H6 H 0.133192900 0.528750800 0.018350030 H7 H 0.398856820 -0.203242070 0.020457130 H8 H 0.499603910 0.239741150 0.214631360 H9 H 0.404706710 0.218986180 0.328236600 H10 H 0.499348130 0.428409970 0.160824860 H11 H 0.625523420 0.080822450 0.161800650 H12 H 0.251713280 0.181830890 0.442979600 H13 H 0.451046290 0.622816090 0.090411090 H14 H 0.716709470 -0.109175140 0.092518450 O1 O 0.023383500 0.119107540 0.480403480 O2 O 0.285200330 0.698307240 0.017323890 O3 O 0.634126580 -0.263122290 0.020098580 N1 N 0.021507790 0.112694110 0.372397470 N2 N 0.207950120 0.525191870 0.042618270 N3 N 0.456455620 -0.159480180 0.044573510 N4 N 0.192694150 0.163355070 0.411208190 N5 N 0.379136120 0.575853230 0.081429300 N6 N 0.627641900 -0.108819100 0.083384540 #END data_T2_01073 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0117 _cell_length_b 12.9682 _cell_length_c 22.8143 _cell_angle_alpha 90.0 _cell_angle_beta 102.21 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089337790 0.748580020 0.552916440 C2 C 0.103256230 0.853743730 0.583423580 C3 C 0.124984170 0.941962720 0.558130650 C4 C 0.134787830 1.030467870 0.593367450 C5 C 0.158102980 1.193690320 0.631978630 C6 C 0.134641980 0.671356510 0.593883020 C7 C 0.182775800 0.606185320 0.577389800 C8 C 0.218983870 0.541260320 0.621426920 C9 C 0.291019720 0.421318300 0.676274820 C10 C 0.015584770 0.720962610 0.555083250 C11 C -0.036395950 0.697544480 0.505963800 C12 C -0.100326990 0.674391960 0.517366090 C13 C -0.213107700 0.631550950 0.511983460 C14 C 0.068103670 0.749052180 0.660606950 C15 C 0.091702650 0.854000460 0.642018070 C16 C 0.101482710 0.942485210 0.677319690 C17 C 0.123207360 1.030725260 0.652098150 C18 C 0.123088440 0.671613260 0.652477940 C19 C 0.159274120 0.606708030 0.696580090 C20 C 0.207403590 0.541517650 0.680157820 C21 C 0.004031120 0.721219450 0.613678170 C22 C -0.059897360 0.698067040 0.625153470 C23 C -0.111907490 0.674649320 0.576096660 H1 H 0.098313140 0.748383630 0.507403960 H2 H 0.133900000 0.941761110 0.512875310 H3 H 0.191695620 0.605989120 0.532135750 H4 H -0.027471280 0.697354290 0.460711270 H5 H 0.168187910 1.155725580 0.544675840 H6 H 0.289868280 0.448609770 0.585227360 H7 H -0.171657070 0.641103840 0.434819790 H8 H 0.059130720 0.749254730 0.706120220 H9 H 0.092552710 0.942680910 0.722570420 H10 H 0.150348050 0.606908990 0.741832090 H11 H -0.068818480 0.698273480 0.670407120 H12 H 0.134599980 1.156472300 0.715018970 H13 H 0.256279590 0.449354310 0.755570320 H14 H -0.205244660 0.641848350 0.605163160 O1 O 0.174175750 1.283756130 0.637084490 O2 O 0.333988750 0.354997740 0.690344330 O3 O -0.272194340 0.607839410 0.492793740 N1 N 0.155735860 1.129578740 0.582482390 N2 N 0.269561040 0.468163040 0.620416080 N3 N -0.162135190 0.648186710 0.479729550 N4 N 0.137646180 1.129980760 0.674224450 N5 N 0.251471750 0.468565470 0.712158320 N6 N -0.180224720 0.648589190 0.571471790 #END data_T2_01074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.7645 _cell_length_b 11.6627 _cell_length_c 32.3129 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001235050 0.689835160 0.602981620 C2 C 0.035744080 0.782288790 0.633668280 C3 C -0.002098460 0.894098440 0.635429140 C4 C 0.039482600 0.965448380 0.665770480 C5 C 0.081565110 1.114811880 0.709286230 C6 C 0.100774340 0.649598390 0.580980520 C7 C 0.117633780 0.649822490 0.538427120 C8 C 0.213923620 0.609549950 0.524445620 C9 C 0.356961220 0.552899220 0.486163480 C10 C -0.036196430 0.588348580 0.629071130 C11 C -0.134521180 0.537102690 0.626966350 C12 C -0.153446240 0.445355830 0.653445340 C13 C -0.223049630 0.293709200 0.689838460 C14 C 0.142534800 0.617799540 0.653829690 C15 C 0.112625370 0.743093920 0.661334760 C16 C 0.154288360 0.814371150 0.691706480 C17 C 0.116542590 0.926162420 0.693501300 C18 C 0.177656230 0.610403390 0.608647150 C19 C 0.274022250 0.570094560 0.594705100 C20 C 0.290984000 0.570264040 0.552176430 C21 C 0.040685400 0.549153540 0.656737830 C22 C 0.021866560 0.457375200 0.683243930 C23 C -0.076386460 0.406069880 0.681176120 H1 H -0.058481210 0.720283190 0.581492230 H2 H -0.061481650 0.924359790 0.614063470 H3 H 0.058253980 0.680092110 0.517061520 H4 H -0.193896840 0.567381870 0.605600660 H5 H -0.031007100 1.132829720 0.662236970 H6 H 0.221114260 0.618386260 0.457967390 H7 H -0.309886390 0.381123570 0.644437040 H8 H 0.202252600 0.587359000 0.675319810 H9 H 0.213657250 0.784092120 0.713075080 H10 H 0.333394480 0.539823630 0.616073740 H11 H 0.081243270 0.427113400 0.704612380 H12 H 0.192498510 1.018884660 0.742667660 H13 H 0.444619550 0.504438570 0.538397840 H14 H -0.086379820 0.267176820 0.724867170 O1 O 0.083526780 1.208142700 0.725660210 O2 O 0.414666480 0.532442300 0.457365520 O3 O -0.282770340 0.220825300 0.702284210 N1 N 0.019979010 1.079262440 0.676010480 N2 N 0.255815750 0.598074680 0.484939950 N3 N -0.240860620 0.376121020 0.659350830 N4 N 0.140352870 1.017894550 0.719328250 N5 N 0.376190000 0.536707440 0.528257710 N6 N -0.120486490 0.314753590 0.702668720 #END data_T2_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 28.0852 _cell_length_b 19.753 _cell_length_c 24.1025 _cell_angle_alpha 90.0 _cell_angle_beta 30.713 _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 0.414814460 0.668324150 0.035369300 C2 C 0.346561820 0.648582700 0.057742870 C3 C 0.370409670 0.628221430 -0.019574890 C4 C 0.297720550 0.612305210 0.017328840 C5 C 0.205710010 0.581001750 0.035565220 C6 C 0.387415050 0.739808480 0.080982100 C7 C 0.445619730 0.796177800 0.023205750 C8 C 0.407296020 0.857005350 0.079660220 C9 C 0.378712690 0.967328180 0.133979010 C10 C 0.393017880 0.621980240 0.106369080 C11 C 0.455923500 0.579254450 0.069934110 C12 C 0.422300500 0.540959190 0.147732590 C13 C 0.402390950 0.468339140 0.241443200 C14 C 0.243064850 0.676230840 0.238607490 C15 C 0.253112730 0.652884740 0.168325030 C16 C 0.180321700 0.636972310 0.205363880 C17 C 0.204054210 0.616617200 0.128168080 C18 C 0.293965340 0.744110630 0.191564930 C19 C 0.255529710 0.804928710 0.248146850 C20 C 0.313629460 0.861317550 0.190499640 C21 C 0.299568100 0.626282280 0.216952000 C22 C 0.265834570 0.588005470 0.294873930 C23 C 0.328634350 0.545271140 0.258571610 H1 H 0.487399460 0.664982500 -0.050525510 H2 H 0.442583100 0.624894130 -0.104975810 H3 H 0.517791200 0.792851930 -0.062197260 H4 H 0.528092820 0.575930530 -0.015471440 H5 H 0.351958360 0.582460040 -0.116603770 H6 H 0.510345440 0.936141020 -0.026502980 H7 H 0.532015670 0.479310090 0.071875150 H8 H 0.170477950 0.679572330 0.324500500 H9 H 0.108151880 0.640289770 0.290769910 H10 H 0.183357980 0.808247610 0.333550820 H11 H 0.193660660 0.591326610 0.380275600 H12 H 0.080287580 0.594966630 0.204875270 H13 H 0.238675190 0.948647780 0.294976790 H14 H 0.260345190 0.491817810 0.393354700 O1 O 0.180761510 0.562524170 0.015031540 O2 O 0.388795390 1.027058650 0.133376370 O3 O 0.417254690 0.427036580 0.262586900 N1 N 0.296571480 0.590739930 -0.036431920 N2 N 0.444720730 0.921570390 0.047843330 N3 N 0.464997800 0.494275530 0.139868140 N4 N 0.150257140 0.597475580 0.136707880 N5 N 0.298406170 0.928306230 0.220983040 N6 N 0.318683120 0.501011170 0.313008070 #END data_T2_01076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.9694 _cell_length_b 11.8491 _cell_length_c 21.321 _cell_angle_alpha 84.6114 _cell_angle_beta 99.8383 _cell_angle_gamma 72.0519 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990126920 0.800608720 0.177519290 C2 C 1.055488980 0.699046730 0.139957100 C3 C 1.185009480 0.684215400 0.110007130 C4 C 1.225993310 0.585495660 0.078119700 C5 C 1.340274060 0.439932580 0.020099610 C6 C 0.812860420 0.860699390 0.145577500 C7 C 0.738316650 0.981827320 0.120345230 C8 C 0.575190100 1.019095200 0.093184110 C9 C 0.312786010 1.124500050 0.043896360 C10 C 0.994300840 0.740015730 0.244690600 C11 C 1.072374290 0.759630680 0.302794480 C12 C 1.061913890 0.695354300 0.358988390 C13 C 1.081276410 0.613344550 0.463539340 C14 C 0.832576060 0.651367610 0.174095460 C15 C 0.969765270 0.617844570 0.138094300 C16 C 1.010636270 0.519039240 0.106217840 C17 C 1.140070410 0.504104650 0.076252580 C18 C 0.727136070 0.779496760 0.143714570 C19 C 0.563941840 0.816649270 0.116555820 C20 C 0.489266730 0.937704210 0.091316810 C21 C 0.908576630 0.658812920 0.242827750 C22 C 0.898000140 0.594453750 0.299005020 C23 C 0.975991180 0.613963450 0.357121320 H1 H 1.056714470 0.863680420 0.178964560 H2 H 1.251218240 0.746926150 0.111452890 H3 H 0.804527460 1.044536690 0.121786340 H4 H 1.138587020 0.822338840 0.304230060 H5 H 1.428637730 0.582136650 0.035965750 H6 H 0.487966980 1.208861900 0.057757880 H7 H 1.191546310 0.740881180 0.441933100 H8 H 0.765993080 0.588292850 0.172646860 H9 H 0.944435540 0.456323180 0.104786100 H10 H 0.497743040 0.753931920 0.115119520 H11 H 0.831802420 0.531735570 0.297563170 H12 H 1.179426220 0.346069440 0.030550170 H13 H 0.238753630 0.972795720 0.052343370 H14 H 0.942331660 0.504815730 0.436517570 O1 O 1.427108560 0.382021020 -0.011425300 O2 O 0.191596210 1.205185390 0.017204380 O3 O 1.115716890 0.590513500 0.521790680 N1 N 1.345772580 0.544591410 0.043934050 N2 N 0.465886950 1.130818180 0.064309670 N3 N 1.123959350 0.693106270 0.423660530 N4 N 1.211554110 0.417452110 0.041017500 N5 N 0.331668480 1.003678780 0.061392700 N6 N 0.989741040 0.565966570 0.420743740 #END data_T2_01077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8068 _cell_length_b 18.4686 _cell_length_c 13.5354 _cell_angle_alpha 90.0 _cell_angle_beta 94.5399 _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 0.106683150 0.805543140 0.008627120 C2 C 0.143441200 0.861153000 0.090168290 C3 C 0.219911630 0.923847070 0.080253640 C4 C 0.242228860 0.967636650 0.163594660 C5 C 0.307089630 1.056705280 0.276703170 C6 C 0.160085220 0.732660800 0.049041150 C7 C 0.250572200 0.687288280 0.004543270 C8 C 0.286893620 0.622985170 0.053289160 C9 C 0.377581740 0.512565790 0.102542430 C10 C -0.049412610 0.799803960 0.000117820 C11 C -0.135082310 0.810917520 -0.085506240 C12 C -0.274958490 0.803120570 -0.077894610 C13 C -0.509459050 0.796992530 -0.104556380 C14 C 0.010290090 0.771888760 0.174528880 C15 C 0.090993450 0.842841510 0.180435500 C16 C 0.113226140 0.886599240 0.263869300 C17 C 0.189659140 0.949282670 0.254071720 C18 C 0.107637360 0.714349200 0.139309010 C19 C 0.143885670 0.650040190 0.188160950 C20 C 0.234324170 0.604631030 0.143766510 C21 C -0.101860670 0.781492420 0.090385710 C22 C -0.241768030 0.773669500 0.098110440 C23 C -0.327528180 0.784766590 0.012582250 H1 H 0.147424440 0.819768090 -0.061485700 H2 H 0.260403530 0.937989080 0.010534570 H3 H 0.291072750 0.701432660 -0.065171910 H4 H -0.094571400 0.825064430 -0.155216930 H5 H 0.362317160 1.060677880 0.129849260 H6 H 0.426841490 0.562513590 -0.029600590 H7 H -0.385232350 0.822922330 -0.219189240 H8 H -0.030445380 0.757667140 0.244644960 H9 H 0.072706590 0.872457500 0.333578780 H10 H 0.103374650 0.635900740 0.257874240 H11 H -0.282268680 0.759532180 0.167828230 H12 H 0.209843840 1.007443840 0.392269910 H13 H 0.274366230 0.509278310 0.232819100 H14 H -0.537705570 0.769686690 0.043231100 O1 O 0.357422910 1.110959820 0.314183230 O2 O 0.442158040 0.456650130 0.104750470 O3 O -0.624444230 0.798688650 -0.144257690 N1 N 0.312419750 1.032543490 0.179437650 N2 N 0.372790410 0.566572380 0.030297820 N3 N -0.386804430 0.810131410 -0.147046880 N4 N 0.230301560 1.003873060 0.320770070 N5 N 0.290672980 0.537902080 0.171630630 N6 N -0.468922320 0.781461180 -0.005714020 #END data_T2_01078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9884 _cell_length_b 7.3983 _cell_length_c 23.624 _cell_angle_alpha 90.0 _cell_angle_beta 129.0094 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.753436320 0.199862240 0.518379470 C2 C 0.858818680 0.148419380 0.562156110 C3 C 0.936816340 0.253454700 0.615632480 C4 C 1.027454420 0.182271190 0.649334770 C5 C 1.189225370 0.127848900 0.720162070 C6 C 0.709469710 0.188644280 0.438114360 C7 C 0.661866670 0.327521390 0.387264580 C8 C 0.626868390 0.290176030 0.316617600 C9 C 0.556765570 0.298195820 0.194868120 C10 C 0.707369450 0.048089160 0.530805260 C11 C 0.658035440 0.068772630 0.557921870 C12 C 0.621313730 -0.086794140 0.565266060 C13 C 0.548035360 -0.296964170 0.587460220 C14 C 0.775886830 -0.113692340 0.483184770 C15 C 0.871033840 -0.022186060 0.543006580 C16 C 0.961663880 -0.093579440 0.576679880 C17 C 1.039698040 0.011269070 0.630140770 C18 C 0.721685020 0.018037860 0.418964660 C19 C 0.686714670 -0.019516360 0.348311690 C20 C 0.639112060 0.119173790 0.297423400 C21 C 0.719584800 -0.122517500 0.511655640 C22 C 0.682883230 -0.278263030 0.518969050 C23 C 0.633557260 -0.257795920 0.546072090 H1 H 0.743951410 0.332380160 0.533254910 H2 H 0.927376770 0.385206470 0.630423650 H3 H 0.652433420 0.459277750 0.402056830 H4 H 0.648609390 0.200534680 0.572715080 H5 H 1.135593840 0.368672820 0.729460640 H6 H 0.556566820 0.524619970 0.248551230 H7 H 0.548598700 -0.020245950 0.607982830 H8 H 0.785378110 -0.246207580 0.468311690 H9 H 0.971092750 -0.225347740 0.561892780 H10 H 0.696149710 -0.151280140 0.333525580 H11 H 0.692325030 -0.410021220 0.504183500 H12 H 1.171105530 -0.127303050 0.673790190 H13 H 0.592076320 0.028643040 0.192879860 H14 H 0.584108610 -0.516221690 0.552310840 O1 O 1.275179940 0.145011290 0.764575130 O2 O 0.514656340 0.349830330 0.132930620 O3 O 0.504202580 -0.365814940 0.605028280 N1 N 1.118666810 0.249221910 0.703641490 N2 N 0.577065130 0.395100590 0.253807930 N3 N 0.569586130 -0.114549020 0.589991770 N4 N 1.137792260 -0.017897160 0.673658910 N5 N 0.596191080 0.127981830 0.223825380 N6 N 0.588712070 -0.381668270 0.560009330 #END data_T2_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 _cell_length_a 12.3864 _cell_length_b 17.4259 _cell_length_c 11.6414 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782317950 0.058497570 0.345868980 C2 C 0.786053030 0.119114160 0.440826900 C3 C 0.761707200 0.107136360 0.556154350 C4 C 0.770047810 0.169958130 0.629360470 C5 C 0.771147610 0.253251140 0.782863780 C6 C 0.705910340 0.089803730 0.253885480 C7 C 0.614148190 0.053178970 0.211993880 C8 C 0.555067770 0.091345620 0.127938320 C9 C 0.431753190 0.129130580 -0.008794420 C10 C 0.894789250 0.057571180 0.291615620 C11 C 0.961861470 -0.006148480 0.281492230 C12 C 1.061655980 0.004917960 0.229222640 C13 C 1.231561660 -0.007311570 0.151159920 C14 C 0.840495410 0.191568460 0.270884570 C15 C 0.817707530 0.191518090 0.400027610 C16 C 0.826096610 0.254415690 0.473163470 C17 C 0.801775960 0.242530400 0.588466390 C18 C 0.737564870 0.162208190 0.213085960 C19 C 0.678538270 0.200459920 0.129002350 C20 C 0.586795670 0.163918110 0.087044120 C21 C 0.926443970 0.129975670 0.250816150 C22 C 1.026250980 0.141131660 0.198501030 C23 C 1.093384120 0.077490050 0.188328610 H1 H 0.757729310 0.002259420 0.377562850 H2 H 0.737270310 0.051214850 0.587659670 H3 H 0.589706230 -0.002739880 0.243505330 H4 H 0.937413270 -0.062064270 0.313010560 H5 H 0.728539270 0.137171700 0.802074670 H6 H 0.417829430 0.023535420 0.077301390 H7 H 1.150053810 -0.101370190 0.223767160 H8 H 0.865081550 0.247808850 0.239197410 H9 H 0.850553880 0.310330730 0.441650290 H10 H 0.702990530 0.256377560 0.097495140 H11 H 1.050696750 0.197052380 0.167000100 H12 H 0.820563660 0.347661040 0.683465330 H13 H 0.509854580 0.234024110 -0.041310370 H14 H 1.242077280 0.109118950 0.105155460 O1 O 0.762994590 0.279209900 0.878924900 O2 O 0.354905490 0.129952140 -0.073026560 O3 O 1.316636250 -0.034100350 0.119360680 N1 N 0.752162220 0.178146650 0.746638030 N2 N 0.461519790 0.071857890 0.068707050 N3 N 1.146414090 -0.044981500 0.205676020 N4 N 0.801724190 0.291510340 0.682758160 N5 N 0.511081280 0.185221850 0.004827610 N6 N 1.195975950 0.068382510 0.141796560 #END data_T2_01080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2001 _cell_length_b 12.6462 _cell_length_c 26.1152 _cell_angle_alpha 90.0 _cell_angle_beta 52.3941 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490143000 0.383081230 0.812862020 C2 C 0.549819540 0.281754480 0.821987380 C3 C 0.671674900 0.222145300 0.772984630 C4 C 0.708417030 0.132117340 0.791321480 C5 C 0.813375500 -0.020776850 0.795761460 C6 C 0.323733620 0.362798800 0.844673970 C7 C 0.255438000 0.371337570 0.814749420 C8 C 0.101986160 0.349484170 0.852171690 C9 C -0.144057440 0.322422950 0.891834850 C10 C 0.493311230 0.467720780 0.853864810 C11 C 0.567654310 0.564462210 0.831663280 C12 C 0.556886900 0.630827640 0.876808510 C13 C 0.574187230 0.766579010 0.930724560 C14 C 0.338684960 0.329003680 0.932682710 C15 C 0.467410940 0.252331030 0.887181980 C16 C 0.504045070 0.162293840 0.905599090 C17 C 0.625816960 0.102625480 0.856667640 C18 C 0.241324420 0.333375010 0.909868970 C19 C 0.087806600 0.311485300 0.947365240 C20 C 0.019385640 0.319992030 0.917517970 C21 C 0.410902160 0.438297030 0.919059860 C22 C 0.400023570 0.504610220 0.964278360 C23 C 0.474287000 0.601335910 0.942154550 H1 H 0.554155400 0.405932400 0.762221950 H2 H 0.735323150 0.244879590 0.722635760 H3 H 0.319088140 0.394063800 0.764399200 H4 H 0.631306210 0.587179040 0.781311450 H5 H 0.899451990 0.053834870 0.707503720 H6 H 0.022917100 0.368045880 0.795460910 H7 H 0.680494640 0.774650140 0.831060230 H8 H 0.274676810 0.306145820 0.983321530 H9 H 0.440404360 0.139579630 0.955950800 H10 H 0.024167680 0.288763190 0.997715620 H11 H 0.336385610 0.481878890 1.014627290 H12 H 0.659878020 -0.031703880 0.897034250 H13 H -0.216658610 0.282509320 0.984991960 H14 H 0.440917740 0.689112290 1.020591180 O1 O 0.894144440 -0.097066730 0.780170290 O2 O -0.257129450 0.315641100 0.895698450 O3 O 0.606569850 0.849680440 0.942453650 N1 N 0.820582440 0.056400340 0.755787980 N2 N 0.000688230 0.350293970 0.838059440 N3 N 0.615734310 0.730637560 0.871362170 N4 N 0.691554480 0.010331740 0.857863940 N5 N -0.128339740 0.304224670 0.940135340 N6 N 0.486706500 0.684568420 0.973438180 #END data_T2_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 _cell_length_a 15.7851 _cell_length_b 18.7005 _cell_length_c 12.9585 _cell_angle_alpha 90.0 _cell_angle_beta 59.7342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388358440 1.152906040 0.047240640 C2 C 0.424589480 1.077398910 0.000336160 C3 C 0.379885980 1.013898550 0.058205530 C4 C 0.424484350 0.950387680 0.000434690 C5 C 0.467817980 0.833170800 -0.055687850 C6 C 0.473309430 1.190682410 0.049625410 C7 C 0.469587540 1.222452270 0.148955670 C8 C 0.555173460 1.254238700 0.132648340 C9 C 0.674141990 1.312901570 0.153043750 C10 C 0.375818380 1.190647120 -0.048954610 C11 C 0.290111980 1.222360790 -0.032525770 C12 C 0.293691100 1.254084950 -0.131755190 C13 C 0.261307670 1.312628950 -0.264401760 C14 C 0.547238360 1.152917130 -0.158518880 C15 C 0.511036160 1.077405080 -0.111617840 C16 C 0.555730080 1.013910900 -0.169523800 C17 C 0.511131970 0.950393840 -0.111779610 C18 C 0.559756760 1.190688540 -0.062329230 C19 C 0.645433470 1.222464460 -0.078776060 C20 C 0.641821450 1.254244830 0.020433980 C21 C 0.462265680 1.190653210 -0.160909410 C22 C 0.465957040 1.222373050 -0.260256090 C23 C 0.380338530 1.254091130 -0.243969270 H1 H 0.321212060 1.152898900 0.134200600 H2 H 0.313117500 1.013898000 0.144663530 H3 H 0.402821360 1.222446970 0.235416010 H4 H 0.223348610 1.222350130 0.053937560 H5 H 0.342158490 0.860180070 0.107048880 H6 H 0.531045550 1.299381150 0.298140230 H7 H 0.153094900 1.299113180 -0.084032410 H8 H 0.614385720 1.152919490 -0.245477870 H9 H 0.622488560 1.013919360 -0.255991930 H10 H 0.712194230 1.222468310 -0.165241870 H11 H 0.532720900 1.222371850 -0.346718930 H12 H 0.593472140 0.860197750 -0.218418380 H13 H 0.782359070 1.299400480 -0.027327460 H14 H 0.404409340 1.299132230 -0.409499300 O1 O 0.467823330 0.768438070 -0.055696580 O2 O 0.715910630 1.345307040 0.195285610 O3 O 0.219495330 1.344946140 -0.306674510 N1 N 0.400133910 0.879102100 0.031956890 N2 N 0.576820300 1.289915600 0.210704940 N3 N 0.223301050 1.289684510 -0.146763110 N4 N 0.535484440 0.879111740 -0.143330870 N5 N 0.712171140 1.289924870 0.035417320 N6 N 0.358651820 1.289693800 -0.322051060 #END data_T2_01082 loop_ _symmetry_equiv_pos_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 26.5296 _cell_length_b 7.0886 _cell_length_c 12.3525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368002390 0.962601620 0.570499700 C2 C 0.312374490 0.906082630 0.573592020 C3 C 0.271700830 1.022759960 0.549498890 C4 C 0.223762710 0.944321130 0.557091140 C5 C 0.138455100 0.884753850 0.557291350 C6 C 0.389072120 0.920174650 0.683171250 C7 C 0.412899920 1.048712340 0.751250240 C8 C 0.429481820 0.982126900 0.851027320 C9 C 0.463252350 0.944431540 1.021344210 C10 C 0.393738490 0.824126170 0.493265210 C11 C 0.421471940 0.871898830 0.401639630 C12 C 0.441956320 0.724530780 0.341669260 C13 C 0.482926570 0.537742960 0.217154740 C14 C 0.355098420 0.615427270 0.626862130 C15 C 0.305353530 0.717184620 0.604258820 C16 C 0.257419110 0.638516360 0.611879250 C17 C 0.216725400 0.754983960 0.587829170 C18 C 0.382051070 0.731275540 0.713838410 C19 C 0.398617950 0.664464730 0.813631200 C20 C 0.422444470 0.792789520 0.881765740 C21 C 0.386717410 0.635226840 0.523932210 C22 C 0.407190090 0.487653470 0.464020480 C23 C 0.434919070 0.535193990 0.372407180 H1 H 0.373454220 1.109328010 0.546680120 H2 H 0.277126380 1.168641360 0.525805530 H3 H 0.418322040 1.194597420 0.727560770 H4 H 0.426890180 1.017788460 0.377955020 H5 H 0.167512310 1.151240390 0.516210300 H6 H 0.464869590 1.205870760 0.941046790 H7 H 0.482868540 0.833551470 0.204807020 H8 H 0.349643200 0.468703280 0.650682990 H9 H 0.251999580 0.492622740 0.635554140 H10 H 0.393195080 0.518574740 0.837309960 H11 H 0.401763550 0.341767850 0.487704510 H12 H 0.147101120 0.602085330 0.605363320 H13 H 0.444459550 0.656714670 1.030199540 H14 H 0.462458260 0.284396190 0.293961450 O1 O 0.093288550 0.904137640 0.548914400 O2 O 0.483852990 0.975885110 1.106903240 O3 O 0.507487290 0.486869640 0.139896070 N1 N 0.176003170 1.018873200 0.539218310 N2 N 0.454140510 1.069980060 0.936611020 N3 N 0.470989620 0.721722670 0.247965800 N4 N 0.165010350 0.723113310 0.587233520 N5 N 0.443147420 0.774220380 0.984626670 N6 N 0.459996550 0.425962530 0.295981180 #END data_T2_01083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.966 _cell_length_b 39.8839 _cell_length_c 11.852 _cell_angle_alpha 79.7748 _cell_angle_beta 72.0737 _cell_angle_gamma 32.1376 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.713280360 0.175868290 0.407518890 C2 C 0.422867770 0.242574010 0.387404810 C3 C 0.247123830 0.300053110 0.441890980 C4 C -0.009989210 0.355900360 0.411517750 C5 C -0.449043210 0.459690350 0.392530470 C6 C 0.675377490 0.144321060 0.448467030 C7 C 0.711967420 0.119171010 0.554320990 C8 C 0.667266990 0.092365170 0.575316600 C9 C 0.620266950 0.043610930 0.651121420 C10 C 0.942707550 0.138702900 0.283408050 C11 C 1.204017680 0.108851900 0.250460370 C12 C 1.384076250 0.077349340 0.132619890 C13 C 1.751879360 0.019930250 -0.047811680 C14 C 0.568631370 0.172937760 0.256513960 C15 C 0.344164680 0.240979370 0.305242780 C16 C 0.087030540 0.296809600 0.274762530 C17 C -0.088875310 0.354302050 0.329164660 C18 C 0.596673490 0.142726470 0.366304630 C19 C 0.551871960 0.115927600 0.387190800 C20 C 0.588380190 0.090766880 0.492963630 C21 C 0.864003650 0.137108330 0.201245450 C22 C 1.043923020 0.105608460 0.083331300 C23 C 1.305190530 0.075750980 0.050266930 H1 H 0.774403080 0.177109030 0.471338940 H2 H 0.307934860 0.301280620 0.505336210 H3 H 0.772755990 0.120402870 0.617771040 H4 H 1.264780150 0.110088720 0.313916340 H5 H -0.242534100 0.437901300 0.506844030 H6 H 0.736451970 0.056973720 0.743578470 H7 H 1.772383110 0.035310390 0.103706800 H8 H 0.507489680 0.171701330 0.192696460 H9 H 0.026273890 0.295574470 0.211298860 H10 H 0.491093290 0.114696720 0.323731890 H11 H 0.983118790 0.104382250 0.019878400 H12 H -0.471336830 0.433265700 0.267986600 H13 H 0.507655510 0.052336620 0.504720150 H14 H 1.543583270 0.030673590 -0.135150070 O1 O -0.669721210 0.517447920 0.404783800 O2 O 0.616146980 0.017117910 0.715711410 O3 O 1.976748870 -0.011327560 -0.124719010 N1 N -0.230816960 0.419952060 0.448147450 N2 N 0.684871150 0.063646010 0.669593860 N3 N 1.653904300 0.043365590 0.071081230 N4 N -0.354043190 0.417455340 0.319505270 N5 N 0.561642970 0.061149630 0.540952080 N6 N 1.530676540 0.040869200 -0.057560950 #END data_T2_01084 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 27.3762 _cell_length_b 27.3762 _cell_length_c 27.3762 _cell_angle_alpha 118.9088 _cell_angle_beta 118.9088 _cell_angle_gamma 118.9088 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.484354580 0.742977240 0.720376470 C2 C 0.386261040 0.694325080 0.677353810 C3 C 0.424696650 0.753553010 0.769613330 C4 C 0.319465110 0.693827670 0.709288540 C5 C 0.187954020 0.635508190 0.664556720 C6 C 0.374680040 0.590584580 0.584787440 C7 C 0.403363520 0.562549220 0.599188310 C8 C 0.288385210 0.415549180 0.460989690 C9 C 0.138902460 0.196178940 0.272550400 C10 C 0.517351800 0.799317910 0.713347750 C11 C 0.666000200 0.946815830 0.835867050 C12 C 0.671016300 0.975396080 0.805818080 C13 C 0.742993480 1.080077600 0.816980960 C14 C 0.228765990 0.531350730 0.448897810 C15 C 0.247195140 0.579178950 0.529642010 C16 C 0.141817980 0.519330430 0.469147870 C17 C 0.180075950 0.578413930 0.561233390 C18 C 0.235613110 0.475437550 0.437074590 C19 C 0.120481790 0.328324190 0.298719730 C20 C 0.148995490 0.300134820 0.312933990 C21 C 0.378284890 0.684170970 0.565634920 C22 C 0.383119930 0.712591860 0.535400010 C23 C 0.531627500 0.859982640 0.657763270 H1 H 0.592371110 0.832415140 0.835110540 H2 H 0.532107920 0.842492000 0.883697920 H3 H 0.510768910 0.651483230 0.713271040 H4 H 0.773398660 1.035743770 0.949947450 H5 H 0.404345650 0.803023900 0.872515140 H6 H 0.359446670 0.400823430 0.513634860 H7 H 0.912483520 1.210034510 1.012066680 H8 H 0.120745530 0.441910720 0.334163650 H9 H 0.034425520 0.430412900 0.355074500 H10 H 0.013083560 0.239401740 0.184644500 H11 H 0.275714510 0.623662830 0.421321930 H12 H 0.000059830 0.468276630 0.443094540 H13 H -0.044838070 0.066076580 0.084213990 H14 H 0.508197270 0.875285720 0.582644650 O1 O 0.153817010 0.635170090 0.680734860 O2 O 0.094854000 0.106913720 0.209371900 O3 O 0.821229730 1.169763270 0.864034250 N1 N 0.321054430 0.725901690 0.768719840 N2 N 0.279045800 0.349680310 0.433025080 N3 N 0.796343690 1.106582550 0.899232550 N4 N 0.103317390 0.545616190 0.537445810 N5 N 0.061308160 0.169394230 0.201750740 N6 N 0.578606100 0.926296670 0.667958210 #END data_T2_01085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 7.1567 _cell_length_b 22.9715 _cell_length_c 15.3656 _cell_angle_alpha 90.0 _cell_angle_beta 45.6822 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.974444330 0.292484250 0.803889210 C2 C 0.949569580 0.351171970 0.765679730 C3 C 1.099258830 0.400517820 0.733512940 C4 C 1.046297140 0.449878390 0.701347480 C5 C 1.036994010 0.540980100 0.642004360 C6 C 0.704303230 0.278967460 0.929190270 C7 C 0.647697680 0.267592960 1.034553330 C8 C 0.388402640 0.256213570 1.139941160 C9 C -0.001672330 0.235211200 1.334444880 C10 C 1.022916810 0.247308970 0.716782040 C11 C 1.234268030 0.209331890 0.643507200 C12 C 1.243006420 0.171347700 0.570207240 C13 C 1.347617980 0.101246330 0.434921580 C14 C 0.613887420 0.292484450 0.803887570 C15 C 0.753390200 0.351171970 0.765678830 C16 C 0.700203950 0.400517970 0.733511060 C17 C 0.849661810 0.449878400 0.701346500 C18 C 0.508122360 0.278967510 0.929189540 C19 C 0.248638740 0.267593210 1.034551350 C20 C 0.191766360 0.256213650 1.139940550 C21 C 0.826736110 0.247309020 0.716781100 C22 C 0.835210900 0.209332140 0.643505500 C23 C 1.046371560 0.171347670 0.570206220 H1 H 1.126825500 0.292486250 0.803889760 H2 H 1.250782880 0.400512950 0.733504950 H3 H 0.799217770 0.267592500 1.034547960 H4 H 1.385782970 0.209336540 0.643505360 H5 H 1.301639850 0.519981790 0.655682710 H6 H 0.350743380 0.240043690 1.289610410 H7 H 1.586035530 0.117412800 0.466085310 H8 H 0.461506670 0.292486480 0.803886730 H9 H 0.548706590 0.400513450 0.733501270 H10 H 0.097137410 0.267593030 1.034544190 H11 H 0.683703390 0.209336860 0.643502390 H12 H 0.731316800 0.519981950 0.655680000 H13 H -0.219580360 0.240042470 1.289607960 H14 H 1.015709060 0.117412100 0.466084590 O1 O 1.086151050 0.591289410 0.609233090 O2 O -0.162783060 0.223602340 1.441851340 O3 O 1.459704990 0.062541130 0.360196920 N1 N 1.155707380 0.505277580 0.665249330 N2 N 0.266245760 0.243435700 1.258220520 N3 N 1.421671490 0.128716740 0.487939690 N4 N 0.848547250 0.505277560 0.665247770 N5 N -0.040915000 0.243436030 1.258219280 N6 N 1.114511000 0.128717010 0.487938080 #END data_T2_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 8.1866 _cell_length_b 17.8236 _cell_length_c 39.8646 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079122260 0.240099240 0.903234010 C2 C 0.033234510 0.323100920 0.905766180 C3 C 0.141477490 0.383272120 0.904773390 C4 C 0.075259140 0.454899310 0.907481090 C5 C 0.029220480 0.582098220 0.910870070 C6 C 0.010325260 0.202571340 0.934718760 C7 C 0.099304780 0.161377920 0.958080310 C8 C 0.013812470 0.131612310 0.985144820 C9 C -0.067796700 0.071681910 1.033480630 C10 C -0.018474800 0.208541030 0.873710910 C11 C 0.046293090 0.172395350 0.845768340 C12 C -0.063413600 0.147685030 0.821515350 C13 C -0.189712370 0.097088800 0.775139280 C14 C -0.231297180 0.260451750 0.909812150 C15 C -0.135665080 0.334174600 0.909345330 C16 C -0.202086720 0.405797670 0.912053880 C17 C -0.094033110 0.465998790 0.911068540 C18 C -0.158575380 0.213645160 0.938297990 C19 C -0.244262990 0.183903870 0.965360870 C20 C -0.155480090 0.142711800 0.988732390 C21 C -0.187375580 0.219614880 0.877290080 C22 C -0.297272740 0.194921090 0.853048920 C23 C -0.232705520 0.158784420 0.825102780 H1 H 0.210314770 0.231500240 0.900454250 H2 H 0.271917230 0.374715760 0.902006020 H3 H 0.229746770 0.152826330 0.955314450 H4 H 0.176737820 0.163849140 0.843004340 H5 H 0.265829990 0.537962670 0.905299540 H6 H 0.177007670 0.070668850 1.017547850 H7 H 0.065399290 0.093948020 0.781035960 H8 H -0.362487830 0.269055650 0.912592560 H9 H -0.332532030 0.414346440 0.914814880 H10 H -0.374706110 0.192457300 0.968123360 H11 H -0.427713420 0.203479570 0.855813380 H12 H -0.225186680 0.570155820 0.915704680 H13 H -0.314009870 0.102860310 1.027952810 H14 H -0.425618030 0.126139730 0.791441470 O1 O 0.050540620 0.649276920 0.911750920 O2 O -0.066125320 0.035509910 1.059179380 O3 O -0.212712730 0.066094950 0.748535590 N1 N 0.146313440 0.525757590 0.907439840 N2 N 0.063234220 0.088666630 1.012437950 N3 N -0.041165780 0.110420680 0.791214410 N4 N -0.118134670 0.543095820 0.913043710 N5 N -0.201213820 0.106005220 1.018041970 N6 N -0.305614130 0.127759290 0.796818330 #END data_T2_01087 loop_ _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 19.5128 _cell_length_b 14.4197 _cell_length_c 15.6628 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069739450 0.931475770 0.312484400 C2 C 0.080952870 0.975004050 0.224524490 C3 C 0.111518920 1.060454940 0.208499080 C4 C 0.116992880 1.087869310 0.123613630 C5 C 0.138039130 1.163817680 -0.002990660 C6 C -0.007138380 0.912084850 0.319321040 C7 C -0.050666200 0.944628320 0.383019500 C8 C -0.119299370 0.919113710 0.377878750 C9 C -0.235013260 0.897371040 0.398451190 C10 C 0.104882520 0.836693560 0.309841470 C11 C 0.155565910 0.805860000 0.365546630 C12 C 0.181170610 0.716957700 0.352406270 C13 C 0.239383780 0.578229530 0.358211220 C14 C 0.025096430 0.828182170 0.189989280 C15 C 0.056662560 0.918801760 0.157874890 C16 C 0.062109230 0.946132160 0.072924740 C17 C 0.092646150 1.031536370 0.056809040 C18 C -0.031428920 0.855882290 0.252670980 C19 C -0.100076360 0.830304460 0.247443620 C20 C -0.143646340 0.862780790 0.311074010 C21 C 0.080592050 0.780490920 0.243191310 C22 C 0.106155880 0.691536820 0.229971560 C23 C 0.156823950 0.660624820 0.285601850 H1 H 0.088606880 0.975132980 0.364252200 H2 H 0.130283050 1.103852880 0.259976010 H3 H -0.031903400 0.988032250 0.434492900 H4 H 0.174326970 0.849270950 0.417016090 H5 H 0.165690590 1.221514030 0.115371840 H6 H -0.175838150 0.977573540 0.482897700 H7 H 0.258478670 0.685414920 0.446043140 H8 H 0.006229220 0.784529960 0.138217780 H9 H 0.043354360 0.902719470 0.021453110 H10 H -0.118832560 0.786897630 0.195968540 H11 H 0.087397630 0.648136770 0.178492740 H12 H 0.095075030 1.058125650 -0.078388900 H13 H -0.246453900 0.814183400 0.289138140 H14 H 0.187862000 0.522025650 0.252283400 O1 O 0.156384250 1.221313160 -0.054459950 O2 O -0.292189270 0.900904120 0.428266400 O3 O 0.278261920 0.517179720 0.379853260 N1 N 0.144042580 1.167011590 0.085709830 N2 N -0.175420650 0.938844080 0.429481470 N3 N 0.230815530 0.665553900 0.395024910 N4 N 0.106011030 1.079014930 -0.018644290 N5 N -0.213452370 0.850847900 0.325127050 N6 N 0.192783960 0.577557500 0.290670380 #END data_T2_01088 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 28.3457 _cell_length_b 28.3457 _cell_length_c 15.4591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343803820 0.116543870 0.614951250 C2 C 0.350254990 0.067960670 0.573532010 C3 C 0.330743000 0.025874870 0.603031170 C4 C 0.340848680 -0.014756550 0.556078940 C5 C 0.346576630 -0.090386260 0.502811840 C6 C 0.393442000 0.134964100 0.634096290 C7 C 0.410256090 0.149226220 0.714537660 C8 C 0.456693530 0.164959780 0.718534230 C9 C 0.529467710 0.193357950 0.759290960 C10 C 0.323743070 0.148493280 0.544196610 C11 C 0.281942130 0.174115530 0.549032850 C12 C 0.269748470 0.201208180 0.477404340 C13 C 0.234312510 0.250568270 0.378586100 C14 C 0.396496460 0.119152150 0.478922580 C15 C 0.378925100 0.069379950 0.499518660 C16 C 0.389061820 0.028761720 0.452478140 C17 C 0.369585430 -0.013334000 0.481893500 C18 C 0.422112350 0.136383330 0.560082530 C19 C 0.468575500 0.152113000 0.563983020 C20 C 0.485430460 0.166382290 0.644348770 C21 C 0.352413390 0.149912510 0.470182720 C22 C 0.340261300 0.177002310 0.398479180 C23 C 0.298485120 0.202630750 0.403219040 H1 H 0.321534680 0.115439860 0.672440720 H2 H 0.308597580 0.024782190 0.660188320 H3 H 0.388111970 0.148130130 0.771696280 H4 H 0.259799650 0.173015540 0.606193440 H5 H 0.306893700 -0.074853250 0.614123510 H6 H 0.474329230 0.184919850 0.848928950 H7 H 0.204112630 0.237284060 0.500390030 H8 H 0.418765950 0.120252910 0.421433340 H9 H 0.411200650 0.029860940 0.395312870 H10 H 0.490715630 0.153208900 0.506819210 H11 H 0.362403240 0.178094490 0.341317410 H12 H 0.390242050 -0.070727390 0.398955430 H13 H 0.557677550 0.189046820 0.633760750 H14 H 0.287461550 0.241410730 0.285222530 O1 O 0.341805040 -0.132544240 0.493879620 O2 O 0.561718630 0.208655840 0.802278750 O3 O 0.206804890 0.277427200 0.344493110 N1 N 0.327514530 -0.061580170 0.567087390 N2 N 0.484133600 0.181401510 0.786723420 N3 N 0.231385740 0.230393530 0.460717570 N4 N 0.372403610 -0.059358000 0.451203740 N5 N 0.529022820 0.183623410 0.670839880 N6 N 0.276274900 0.232615450 0.344833760 #END data_T2_01089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.45 _cell_length_b 9.8569 _cell_length_c 22.1193 _cell_angle_alpha 90.0 _cell_angle_beta 67.0171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.936645090 0.564957870 0.799700700 C2 C 0.878250880 0.668828980 0.854060080 C3 C 0.891626720 0.808999010 0.848056700 C4 C 0.830732230 0.886435950 0.903501890 C5 C 0.750788590 1.056750760 0.979009660 C6 C 1.003490830 0.467917700 0.826396210 C7 C 1.122207280 0.439122390 0.797130670 C8 C 1.166669930 0.347545910 0.829305670 C9 C 1.281158360 0.205934000 0.861861640 C10 C 0.837813620 0.481760770 0.793397920 C11 C 0.817193660 0.464651800 0.736393170 C12 C 0.722281760 0.384775740 0.740823520 C13 C 0.579537850 0.264764640 0.722175520 C14 C 0.804497270 0.453291440 0.909017330 C15 C 0.806349110 0.608070920 0.913539310 C16 C 0.745368900 0.685409380 0.969045460 C17 C 0.758663240 0.825536700 0.963119410 C18 C 0.931588720 0.407159320 0.885875850 C19 C 0.975947860 0.315531700 0.918120750 C20 C 1.094601060 0.286646560 0.888923370 C21 C 0.765911300 0.421002400 0.852877590 C22 C 0.670935260 0.341061700 0.857382590 C23 C 0.650212890 0.323876570 0.800440870 H1 H 0.992494220 0.612155220 0.753501700 H2 H 0.947150210 0.855916470 0.802117060 H3 H 1.177732920 0.486047620 0.751193650 H4 H 0.872722210 0.511585870 0.690459180 H5 H 0.865423230 1.098792690 0.882018710 H6 H 1.350975400 0.319857410 0.774765870 H7 H 0.708633070 0.373748370 0.646890170 H8 H 0.748648000 0.406102120 0.955218530 H9 H 0.689831360 0.638479790 1.014978640 H10 H 0.920412490 0.268609720 0.964056500 H11 H 0.615403100 0.294147860 0.903321370 H12 H 0.656393790 0.922160250 1.054933960 H13 H 1.141946020 0.143222080 0.947680460 H14 H 0.499604990 0.197113360 0.819805200 O1 O 0.726540220 1.167619450 1.004246160 O2 O 1.364277630 0.144527220 0.863372650 O3 O 0.520597060 0.215325180 0.695419070 N1 N 0.824275870 1.025640720 0.914535830 N2 N 1.278457860 0.297050380 0.814217950 N3 N 0.677645270 0.347424300 0.694600710 N4 N 0.711698300 0.930511160 1.007663140 N5 N 1.165880490 0.201921370 0.907345530 N6 N 0.565067510 0.252295210 0.787728310 #END data_T2_01090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7526 _cell_length_b 19.7647 _cell_length_c 18.2445 _cell_angle_alpha 90.0 _cell_angle_beta 75.1698 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226238360 0.916465090 0.427323390 C2 C 0.223181390 0.991831080 0.409514710 C3 C 0.235217710 1.045010790 0.453880930 C4 C 0.229916450 1.110321390 0.427729710 C5 C 0.227689010 1.225568060 0.410261400 C6 C 0.161042160 0.887221610 0.427731240 C7 C 0.120809880 0.852426030 0.487423750 C8 C 0.063233190 0.829736390 0.476596940 C9 C -0.035462220 0.782570180 0.487406290 C10 C 0.273410650 0.885080630 0.358911720 C11 C 0.327675850 0.848509390 0.360733890 C12 C 0.364621870 0.824049190 0.292023110 C13 C 0.440378350 0.773618920 0.196001700 C14 C 0.195399350 0.938020800 0.301846170 C15 C 0.206401890 1.003559450 0.341242390 C16 C 0.201085960 1.068868010 0.315005940 C17 C 0.213097980 1.122077040 0.359298650 C18 C 0.144262460 0.898950090 0.359458550 C19 C 0.086677800 0.876283640 0.348547330 C20 C 0.046414480 0.841492090 0.408165850 C21 C 0.256631040 0.896809140 0.290638910 C22 C 0.293543810 0.872366820 0.221858320 C23 C 0.347803460 0.835804790 0.223592160 H1 H 0.239271290 0.907357380 0.480354120 H2 H 0.248182150 1.035948850 0.506604110 H3 H 0.133771920 0.843368560 0.540149250 H4 H 0.340634890 0.839456970 0.413462230 H5 H 0.250654930 1.183311390 0.505640000 H6 H 0.009742450 0.777739720 0.576263370 H7 H 0.445376620 0.769562000 0.309484230 H8 H 0.182365540 0.947133000 0.248816800 H9 H 0.188132610 1.077922370 0.262274560 H10 H 0.073722050 0.885342350 0.295818200 H11 H 0.280584850 0.881430310 0.169132020 H12 H 0.201874380 1.217407730 0.307162020 H13 H -0.039037910 0.811834530 0.377784850 H14 H 0.396595250 0.803657100 0.111006320 O1 O 0.231102950 1.285965150 0.419509610 O2 O -0.085316040 0.753266610 0.512265110 O3 O 0.486863310 0.742534000 0.161868470 N1 N 0.238408170 1.173526920 0.457142320 N2 N 0.013057890 0.794169380 0.523206430 N3 N 0.420530750 0.786502020 0.273669750 N4 N 0.212136400 1.191890160 0.350247480 N5 N -0.013214160 0.812532980 0.416311760 N6 N 0.394258870 0.804865620 0.166774850 #END data_T2_01091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.7495 _cell_length_b 14.8302 _cell_length_c 11.7435 _cell_angle_alpha 110.9111 _cell_angle_beta 108.0564 _cell_angle_gamma 86.2613 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859158810 0.280658230 0.373369610 C2 C 0.910305650 0.283287240 0.263860200 C3 C 0.914891870 0.363701280 0.230090980 C4 C 0.965178220 0.351210740 0.127032480 C5 C 1.038007870 0.368717760 -0.032944560 C6 C 0.738238040 0.201457290 0.312912640 C7 C 0.598094850 0.213049540 0.320382900 C8 C 0.503629540 0.131719240 0.258585230 C9 C 0.309329320 0.022182520 0.174774280 C10 C 0.984560410 0.244184890 0.459075190 C11 C 1.051573480 0.291722510 0.589431770 C12 C 1.164320930 0.246351070 0.650546650 C13 C 1.352455810 0.203182030 0.793579470 C14 C 0.940479150 0.115347400 0.250133140 C15 C 0.954552140 0.193341400 0.196807300 C16 C 1.004895190 0.180739560 0.093696240 C17 C 1.009527690 0.261055810 0.059823720 C18 C 0.782484650 0.111510860 0.245859150 C19 C 0.688099220 0.030085970 0.183986580 C20 C 0.547978690 0.041564070 0.191376040 C21 C 1.028807270 0.154238440 0.392021760 C22 C 1.141577020 0.108759880 0.453036100 C23 C 1.208670350 0.156196340 0.583338110 H1 H 0.824790430 0.350524080 0.425449220 H2 H 0.880730630 0.433167170 0.281888480 H3 H 0.563929840 0.282516930 0.372171840 H4 H 1.017403510 0.361191580 0.641210680 H5 H 0.962017760 0.485035840 0.093650400 H6 H 0.294915530 0.167779950 0.283828910 H7 H 1.249908440 0.333495080 0.850326640 H8 H 0.974847110 0.045483660 0.198046930 H9 H 1.039078290 0.111273840 0.041922260 H10 H 0.722278520 -0.039378280 0.132204190 H11 H 1.175750900 0.039296920 0.401243690 H12 H 1.090649170 0.223549740 -0.101282830 H13 H 0.423546960 -0.093707040 0.088897790 H14 H 1.378537850 0.072007790 0.655393870 O1 O 1.065981580 0.403278970 -0.102731530 O2 O 0.189792600 -0.013418200 0.147068490 O3 O 1.444121170 0.204243490 0.891119160 N1 N 0.983531250 0.414608920 0.069078520 N2 N 0.359527080 0.117855170 0.246953070 N3 N 1.252778770 0.272847830 0.776852380 N4 N 1.052808720 0.273779680 -0.035906900 N5 N 0.428804170 -0.022974030 0.141966860 N6 N 1.322056340 0.132018550 0.671866340 #END data_T2_01092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8922 _cell_length_b 12.2466 _cell_length_c 23.4192 _cell_angle_alpha 90.0 _cell_angle_beta 115.5845 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149795680 1.104627550 0.898181380 C2 C 0.154354340 1.022220870 0.851087240 C3 C 0.204018970 1.019778020 0.828985670 C4 C 0.199244150 0.937870200 0.786095060 C5 C 0.214193560 0.821405240 0.715999210 C6 C 0.079811120 1.157438460 0.865241020 C7 C 0.066779560 1.268723180 0.855034730 C8 C -0.000705080 1.300565130 0.824048910 C9 C -0.101484490 1.394026040 0.775933220 C10 C 0.148985350 1.037535900 0.952945220 C11 C 0.194134830 1.047970610 1.016480000 C12 C 0.184849110 0.978932810 1.059251630 C13 C 0.191483230 0.886206460 1.147261140 C14 C 0.052931010 0.963250010 0.861215980 C15 C 0.101650140 0.945297260 0.830974420 C16 C 0.096811680 0.863305040 0.788073410 C17 C 0.146417460 0.860767700 0.765935500 C18 C 0.027106550 1.080514440 0.845127980 C19 C -0.040428790 1.112248450 0.814121980 C20 C -0.053531990 1.223462650 0.803889140 C21 C 0.096280810 0.960611680 0.932832230 C22 C 0.086926980 0.891496950 0.975567400 C23 C 0.132022550 0.901830460 1.039092170 H1 H 0.190733780 1.164376470 0.913802230 H2 H 0.244724900 1.079183470 0.844525580 H3 H 0.107485520 1.328128330 0.870570150 H4 H 0.234840700 1.107375770 1.032010120 H5 H 0.281269620 0.951177470 0.759068290 H6 H -0.007734490 1.475413830 0.813944010 H7 H 0.260484560 1.010491390 1.153886180 H8 H 0.011993900 0.903499150 0.845591810 H9 H 0.056110050 0.803892530 0.772546540 H10 H -0.081130410 1.052835700 0.798590690 H11 H 0.046224960 0.832084500 0.960030800 H12 H 0.128050610 0.727548700 0.700597150 H13 H -0.160953960 1.251785730 0.755473920 H14 H 0.107264540 0.786864090 1.095415170 O1 O 0.237035480 0.778378470 0.682856460 O2 O -0.142552510 1.466928800 0.754938980 O3 O 0.209740120 0.856275820 1.201427710 N1 N 0.239247620 0.912151940 0.755268210 N2 N -0.031082480 1.402514090 0.806589950 N3 N 0.219791520 0.967658280 1.124567600 N4 N 0.156728120 0.791711630 0.723777390 N5 N -0.113602070 1.282073760 0.775098720 N6 N 0.137271970 0.847217650 1.093076490 #END data_T2_01093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.5143 _cell_length_b 7.5652 _cell_length_c 23.6987 _cell_angle_alpha 90.0 _cell_angle_beta 116.6991 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784093250 0.558252610 0.573938370 C2 C 0.724578410 0.446809390 0.558247240 C3 C 0.662271050 0.495478350 0.517937300 C4 C 0.614518470 0.374939310 0.509824980 C5 C 0.520025520 0.226359830 0.480803870 C6 C 0.817473770 0.577358750 0.645860580 C7 C 0.833289430 0.735830680 0.679240490 C8 C 0.863683110 0.725113260 0.744832960 C9 C 0.913416770 0.779210790 0.851831480 C10 C 0.827958090 0.444706270 0.556879460 C11 C 0.852567650 0.491608240 0.515420860 C12 C 0.891752120 0.369289700 0.506152620 C13 C 0.957706800 0.217412620 0.474986340 C14 C 0.810016320 0.257197420 0.631228760 C15 C 0.738683300 0.283005000 0.589419030 C16 C 0.690962110 0.162278300 0.581344790 C17 C 0.628656140 0.210754030 0.541069190 C18 C 0.831578710 0.413553390 0.677032630 C19 C 0.861980660 0.402627020 0.742648580 C20 C 0.877820760 0.560927860 0.776077390 C21 C 0.842063010 0.280900640 0.588051430 C22 C 0.881258760 0.158406640 0.578828740 C23 C 0.905889780 0.205104770 0.537396760 H1 H 0.773135280 0.685485850 0.549725450 H2 H 0.651381890 0.621981520 0.493860120 H3 H 0.822395930 0.862334310 0.655163630 H4 H 0.841669180 0.618112840 0.491344560 H5 H 0.522932190 0.479786010 0.445782820 H6 H 0.883088670 0.985922080 0.785459190 H7 H 0.923620410 0.471583720 0.440449590 H8 H 0.820970050 0.129962800 0.655440760 H9 H 0.701859180 0.035766000 0.605415830 H10 H 0.872873500 0.276115220 0.766719950 H11 H 0.892146910 0.031895980 0.602900980 H12 H 0.563937050 0.003581620 0.536403830 H13 H 0.924095010 0.509718040 0.876080640 H14 H 0.964626410 -0.004619430 0.531071740 O1 O 0.463939790 0.189643270 0.456150310 O2 O 0.936988320 0.854418770 0.902292430 O3 O 0.990216480 0.178862100 0.449139930 N1 N 0.548783970 0.380642990 0.473891080 N2 N 0.885661080 0.854075680 0.791619830 N3 N 0.923589670 0.372996500 0.468919770 N4 N 0.570868170 0.124172390 0.522697040 N5 N 0.907744930 0.597605070 0.840425890 N6 N 0.945673590 0.116525460 0.517725730 #END data_T2_01094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0311 _cell_length_b 28.035 _cell_length_c 10.2036 _cell_angle_alpha 90.0 _cell_angle_beta 36.9611 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047266530 0.146728950 0.697373090 C2 C 0.036069050 0.092950940 0.688401310 C3 C 0.127171650 0.065323980 0.500299720 C4 C 0.098869090 0.016777620 0.526715540 C5 C 0.098751740 -0.063688060 0.481802020 C6 C -0.089909360 0.168179660 0.822585100 C7 C -0.104765720 0.203820600 0.747328430 C8 C -0.239049010 0.218558710 0.886626250 C9 C -0.434747250 0.254889340 1.050043530 C10 C 0.050365100 0.153615130 0.842172160 C11 C 0.153484810 0.176992030 0.783354690 C12 C 0.137212590 0.179459420 0.939086350 C13 C 0.159317840 0.193140710 1.132829870 C14 C -0.165184950 0.109525040 1.079088780 C15 C -0.079526020 0.072708330 0.896093380 C16 C -0.107964070 0.024147690 0.922772810 C17 C -0.016994660 -0.003512070 0.734890430 C18 C -0.205505270 0.147936900 1.030278430 C19 C -0.339903820 0.162643800 1.169805770 C20 C -0.354913230 0.198268980 1.094801510 C21 C -0.065230760 0.133372320 1.049865610 C22 C -0.081652160 0.135815520 1.205829710 C23 C 0.021349100 0.159169800 1.147260830 H1 H 0.137054660 0.162450930 0.536046630 H2 H 0.216451780 0.080959300 0.339903710 H3 H -0.015486570 0.219453430 0.586925940 H4 H 0.242762560 0.192622080 0.622944640 H5 H 0.253452780 -0.018055590 0.214249460 H6 H -0.234965590 0.273606200 0.734484490 H7 H 0.308911280 0.217064110 0.810252660 H8 H -0.254972140 0.093800360 1.240408960 H9 H -0.197233710 0.008515620 1.083180900 H10 H -0.429174480 0.147009290 1.330207530 H11 H -0.170924770 0.120178430 1.366224590 H12 H -0.082599550 -0.076904080 0.818041510 H13 H -0.571018520 0.214758630 1.338279000 H14 H -0.027142810 0.158216500 1.414046790 O1 O 0.130678940 -0.102521580 0.399518980 O2 O -0.510825080 0.280560780 1.082823690 O3 O 0.203528680 0.206290890 1.182328620 N1 N 0.166596790 -0.020284460 0.377600670 N2 N -0.290264320 0.252527030 0.864209240 N3 N 0.218445740 0.199651700 0.935104160 N4 N -0.014391680 -0.051978580 0.702786600 N5 N -0.471253030 0.220832710 1.189394800 N6 N 0.037457100 0.167957340 1.260290080 #END data_T2_01095 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 14.6568 _cell_length_b 23.0392 _cell_length_c 14.8339 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195146320 0.454252610 0.120957200 C2 C 0.197359450 0.508881800 0.179523310 C3 C 0.144813670 0.558520900 0.166742360 C4 C 0.156889640 0.603769230 0.227686020 C5 C 0.150975830 0.689205680 0.307966860 C6 C 0.293021400 0.444656060 0.088404020 C7 C 0.320936950 0.440285720 -0.001016170 C8 C 0.413489430 0.431506170 -0.016725220 C9 C 0.556089440 0.417225510 -0.077906400 C10 C 0.173675740 0.403854830 0.184650680 C11 C 0.101219630 0.365192500 0.176179500 C12 C 0.093371620 0.322116550 0.241442310 C13 C 0.050670790 0.244541160 0.329705080 C14 C 0.310122150 0.446414500 0.252127680 C15 C 0.259917920 0.504616970 0.250893280 C16 C 0.272065870 0.549845810 0.311918450 C17 C 0.219593490 0.599494490 0.299221960 C18 C 0.355580340 0.440391260 0.159774380 C19 C 0.448190430 0.431610640 0.144161520 C20 C 0.476193620 0.427231500 0.054810710 C21 C 0.236234620 0.399590020 0.256021190 C22 C 0.228472560 0.356517460 0.321356220 C23 C 0.156075330 0.317841790 0.312978100 H1 H 0.146554320 0.457567250 0.065521480 H2 H 0.096494480 0.561809450 0.111626030 H3 H 0.272619100 0.443578770 -0.056132990 H4 H 0.052903530 0.368490760 0.121061840 H5 H 0.068631290 0.675219720 0.193965780 H6 H 0.439512090 0.426215200 -0.159301660 H7 H -0.023205630 0.268135970 0.213874780 H8 H 0.358713830 0.443103840 0.307564240 H9 H 0.320375300 0.546547170 0.367041670 H10 H 0.496501220 0.428316410 0.199284220 H11 H 0.276785490 0.353228270 0.376477910 H12 H 0.250498160 0.662821370 0.401449210 H13 H 0.621379270 0.413815490 0.048181500 H14 H 0.158662550 0.255736850 0.421357260 O1 O 0.130396340 0.737566760 0.332548530 O2 O 0.617521920 0.410508780 -0.131444170 O3 O 0.009767460 0.202888100 0.358703520 N1 N 0.116599180 0.658223930 0.234655750 N2 N 0.463517970 0.425316970 -0.095786070 N3 N 0.030717410 0.277441740 0.253259960 N4 N 0.214547620 0.651546410 0.346400640 N5 N 0.561466610 0.418639820 0.015958780 N6 N 0.128665940 0.270764480 0.365005080 #END data_T2_01096 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 15.406 _cell_length_b 12.428 _cell_length_c 29.3602 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.988401870 0.682106070 0.598554040 C2 C 0.976455060 0.578540030 0.626000630 C3 C 0.900533040 0.518254100 0.628962940 C4 C 0.902881080 0.426083170 0.655822860 C5 C 0.873033740 0.269898700 0.694971150 C6 C 1.019384780 0.767407390 0.632413440 C7 C 0.979561950 0.865966530 0.640774790 C8 C 1.018024050 0.932677500 0.673030830 C9 C 1.054830990 1.069714610 0.722131280 C10 C 1.064617890 0.661589020 0.566310320 C11 C 1.062818900 0.671128310 0.519088670 C12 C 1.139310570 0.648789100 0.495748380 C13 C 1.246303160 0.621469780 0.442240860 C14 C 1.127683670 0.625401490 0.641060510 C15 C 1.052238520 0.547687150 0.649128390 C16 C 1.054686590 0.455495000 0.676007930 C17 C 0.978840710 0.395158480 0.679004370 C18 C 1.095168670 0.736554330 0.655541420 C19 C 1.133717020 0.803206570 0.687820300 C20 C 1.093983770 0.901752900 0.696212500 C21 C 1.140401850 0.630735820 0.589438260 C22 C 1.216973090 0.608368920 0.566134000 C23 C 1.215270090 0.617864490 0.518929810 H1 H 0.929536000 0.706068520 0.580590610 H2 H 0.842009560 0.542081710 0.611096820 H3 H 0.921034650 0.889790960 0.622911350 H4 H 1.004287110 0.694949450 0.501228430 H5 H 0.778510550 0.347180540 0.655001150 H6 H 0.944951380 1.079418390 0.679862750 H7 H 1.120234150 0.669027020 0.423626750 H8 H 1.186546320 0.601434360 0.659025730 H9 H 1.113219280 0.431666020 0.693865400 H10 H 1.192245980 0.779374540 0.705680410 H11 H 1.275497780 0.584534090 0.583997360 H12 H 0.998824420 0.257486220 0.722237090 H13 H 1.165266450 0.989725720 0.747098170 H14 H 1.340548720 0.579334920 0.490862830 O1 O 0.835577480 0.192187140 0.710189260 O2 O 1.054192520 1.153938190 0.742839260 O3 O 1.284410340 0.614903520 0.406290990 N1 N 0.840288670 0.349192770 0.666062840 N2 N 0.995968130 1.034111250 0.689322890 N3 N 1.159931470 0.650271920 0.449645880 N4 N 0.958943760 0.300885940 0.702274190 N5 N 1.114622970 0.985804200 0.725534500 N6 N 1.278586500 0.601964670 0.485857410 #END data_T2_01097 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 38.7476 _cell_length_b 38.1824 _cell_length_c 7.227 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465565650 0.837165130 0.628249240 C2 C 0.463861550 0.876442180 0.587558520 C3 C 0.462085170 0.903058010 0.718790660 C4 C 0.460726110 0.937301980 0.653447450 C5 C 0.458028070 0.997174700 0.618675640 C6 C 0.435159890 0.820615490 0.525387550 C7 C 0.409240000 0.800281390 0.604334320 C8 C 0.383735220 0.787562430 0.486688150 C9 C 0.336480060 0.760760940 0.355391750 C10 C 0.498192420 0.823708390 0.532613850 C11 C 0.525279020 0.805988020 0.617650150 C12 C 0.552794460 0.795886310 0.506100060 C13 C 0.603393690 0.773917150 0.386055900 C14 C 0.466314560 0.850723380 0.278481490 C15 C 0.464269050 0.883819160 0.397249480 C16 C 0.462914090 0.918063870 0.331676800 C17 C 0.461134580 0.944696130 0.462695980 C18 C 0.435567340 0.827992540 0.335077300 C19 C 0.410068920 0.815287490 0.217216450 C20 C 0.384143590 0.794956610 0.295936280 C21 C 0.498599920 0.831085470 0.342303470 C22 C 0.526107870 0.820994000 0.230534430 C23 C 0.553202960 0.803280440 0.315348970 H1 H 0.465248750 0.831436230 0.776071650 H2 H 0.461773760 0.897358830 0.865766160 H3 H 0.408926970 0.794584410 0.751312100 H4 H 0.524964020 0.800293520 0.764630640 H5 H 0.458104960 0.973503670 0.881335560 H6 H 0.346829550 0.757063340 0.640295610 H7 H 0.591189180 0.769116710 0.668377810 H8 H 0.466630710 0.856454540 0.130661490 H9 H 0.463232150 0.923759580 0.184697940 H10 H 0.410385400 0.820985320 0.070239830 H11 H 0.526422250 0.826694160 0.083560050 H12 H 0.459289630 0.994949820 0.328078400 H13 H 0.348014440 0.778508710 0.087037320 H14 H 0.592373510 0.790562180 0.115119480 O1 O 0.456425440 1.028196740 0.652142970 O2 O 0.310274980 0.743913240 0.335549090 O3 O 0.631226190 0.759748870 0.372438460 N1 N 0.458849630 0.969385640 0.743910980 N2 N 0.354761370 0.766934600 0.518449700 N3 N 0.583325580 0.778199430 0.544706770 N4 N 0.459487720 0.980935890 0.445941850 N5 N 0.355399300 0.778485030 0.220480610 N6 N 0.583963610 0.789749860 0.246737410 #END data_T2_01098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0636 _cell_length_b 9.5773 _cell_length_c 39.4246 _cell_angle_alpha 90.0 _cell_angle_beta 33.773 _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 0.660537560 0.977706690 0.717842740 C2 C 0.728188540 0.879824750 0.673274940 C3 C 0.616937890 0.860283600 0.668854050 C4 C 0.705497810 0.766174980 0.625137530 C5 C 0.781682340 0.625016300 0.561617090 C6 C 0.643354400 0.886863770 0.753652000 C7 C 0.460739730 0.873225420 0.816834220 C8 C 0.477934100 0.785033930 0.840733830 C9 C 0.422422410 0.654815570 0.901998920 C10 C 0.853215570 1.075750250 0.678788110 C11 C 0.847079860 1.220931660 0.679003340 C12 C 1.040796560 1.291596750 0.639917520 C13 C 1.311075700 1.454561390 0.584934630 C14 C 1.016070920 0.845077500 0.647931260 C15 C 0.921634700 0.807661260 0.635236070 C16 C 1.010433070 0.713493260 0.591477850 C17 C 0.899393760 0.693843760 0.587010180 C18 C 0.836801610 0.814699630 0.715612920 C19 C 0.854239030 0.726433410 0.739457140 C20 C 0.671830090 0.712702210 0.802606530 C21 C 1.046663110 1.003586190 0.640748930 C22 C 1.240576730 1.074140300 0.601626800 C23 C 1.234692150 1.219265760 0.601790250 H1 H 0.510278150 1.033756120 0.747388640 H2 H 0.467549210 0.916029480 0.698229590 H3 H 0.311345220 0.928962570 0.846209730 H4 H 0.697678100 1.276658500 0.708379040 H5 H 0.505280440 0.754112260 0.627156060 H6 H 0.176384520 0.781405140 0.938776620 H7 H 0.989945930 1.513557780 0.648496430 H8 H 1.166327390 0.789021880 0.618384290 H9 H 1.159844700 0.657773850 0.562097630 H10 H 1.003644920 0.670705440 0.710076910 H11 H 1.389975340 1.018401900 0.572246970 H12 H 1.067657720 0.544321810 0.516571180 H13 H 0.738762930 0.571616580 0.828192090 H14 H 1.552322580 1.303767250 0.537912440 O1 O 0.770216570 0.567035900 0.537066460 O2 O 0.338242590 0.602896570 0.946359520 O3 O 1.406803710 1.564526500 0.565090950 N1 N 0.638389550 0.722664200 0.608813880 N2 N 0.330735010 0.748177700 0.900298950 N3 N 1.091709320 1.433020100 0.628790550 N4 N 0.941270640 0.609677090 0.549255890 N5 N 0.633615660 0.635189760 0.840740980 N6 N 1.394590640 1.320032390 0.569232410 #END data_T2_01099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.8091 _cell_length_b 21.3891 _cell_length_c 26.6993 _cell_angle_alpha 90.0 _cell_angle_beta 117.038 _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 0.341130010 0.569503990 0.356350370 C2 C 0.479532590 0.577935460 0.367932900 C3 C 0.558964060 0.531259570 0.365468950 C4 C 0.682318920 0.548467570 0.377491410 C5 C 0.890823600 0.552331280 0.393367520 C6 C 0.333805880 0.592432290 0.409070170 C7 C 0.290689020 0.557945810 0.441211190 C8 C 0.291456270 0.587349470 0.487841390 C9 C 0.273706730 0.613722130 0.567579400 C10 C 0.263447560 0.615881470 0.309658670 C11 C 0.161205540 0.601108780 0.258201750 C12 C 0.102841450 0.650229420 0.221212440 C13 C -0.024034890 0.712991160 0.146622080 C14 C 0.419226050 0.683177220 0.382113870 C15 C 0.522024480 0.639785230 0.381950810 C16 C 0.645398530 0.657070180 0.393983260 C17 C 0.724909620 0.610461130 0.391541870 C18 C 0.376298160 0.654282410 0.423088260 C19 C 0.377124650 0.683757690 0.469725820 C20 C 0.334047230 0.649343110 0.501892050 C21 C 0.305939880 0.677731650 0.323676670 C22 C 0.247640660 0.726919940 0.286716330 C23 C 0.145431980 0.712222850 0.235262840 H1 H 0.308128850 0.521461960 0.345462730 H2 H 0.526136900 0.483494650 0.354637430 H3 H 0.257871100 0.510179220 0.430382390 H4 H 0.128398220 0.553340220 0.247376260 H5 H 0.785907910 0.468682030 0.370950940 H6 H 0.220923520 0.524887650 0.530438800 H7 H -0.051630220 0.615764560 0.145052760 H8 H 0.452235560 0.731217910 0.393002870 H9 H 0.678205840 0.704839340 0.404803990 H10 H 0.409940980 0.731525240 0.480549220 H11 H 0.280467260 0.774685650 0.297543210 H12 H 0.909438690 0.648488600 0.411703150 H13 H 0.344451530 0.704694760 0.571190620 H14 H 0.071898880 0.795571460 0.185805500 O1 O 0.994206680 0.537347590 0.398255150 O2 O 0.252122790 0.611172590 0.607727780 O3 O -0.105845710 0.730531640 0.101547410 N1 N 0.784191460 0.514545970 0.378919970 N2 N 0.255730310 0.567116960 0.528107420 N3 N 0.000763730 0.652123850 0.167632040 N4 N 0.850721500 0.611384900 0.400867880 N5 N 0.322261140 0.663955790 0.550055630 N6 N 0.067294450 0.748962800 0.189580070 #END data_T2_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 16.8375 _cell_length_b 13.4523 _cell_length_c 24.162 _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 0.760970870 0.038726700 0.677912870 C2 C 0.670459340 0.029079600 0.676953350 C3 C 0.616446490 0.107383240 0.676169300 C4 C 0.536157720 0.083015400 0.675342280 C5 C 0.399442220 0.082870350 0.673846530 C6 C 0.789133010 -0.018542940 0.728965290 C7 C 0.834923300 0.019710920 0.771931890 C8 C 0.854465780 -0.044719820 0.814860490 C9 C 0.901998680 -0.118802290 0.894110070 C10 C 0.791374550 -0.019288700 0.627754230 C11 C 0.839021700 0.018348680 0.585607160 C12 C 0.860415300 -0.046695200 0.543399740 C13 C 0.911360430 -0.121908010 0.465521640 C14 C 0.714251580 -0.143962280 0.677827690 C15 C 0.645039470 -0.070321720 0.676906970 C16 C 0.564738890 -0.094812200 0.676074980 C17 C 0.510678720 -0.016616990 0.675295760 C18 C 0.763712930 -0.117944870 0.728918990 C19 C 0.783215010 -0.182486570 0.771837550 C20 C 0.828986710 -0.144352410 0.814814140 C21 C 0.765954430 -0.118690700 0.627707850 C22 C 0.787313760 -0.183847710 0.585512960 C23 C 0.834936410 -0.146327400 0.543353200 H1 H 0.780713060 0.115936980 0.677949360 H2 H 0.636083030 0.184149900 0.676200010 H3 H 0.854554790 0.096479620 0.771964920 H4 H 0.858647460 0.095119730 0.585643130 H5 H 0.464967360 0.215908890 0.674252880 H6 H 0.925065880 0.031274460 0.875901680 H7 H 0.933617080 0.028438750 0.483527670 H8 H 0.694504310 -0.221170530 0.677792160 H9 H 0.545110950 -0.171582300 0.676033980 H10 H 0.763582130 -0.259254700 0.771798870 H11 H 0.767675450 -0.260613730 0.585477360 H12 H 0.391067700 -0.073065720 0.674118070 H13 H 0.851167930 -0.257700990 0.875766620 H14 H 0.859718810 -0.260536660 0.483393490 O1 O 0.330978570 0.110300310 0.673033220 O2 O 0.935295400 -0.132208110 0.937882040 O3 O 0.946517500 -0.135928590 0.422522660 N1 N 0.467926080 0.141222020 0.674454690 N2 N 0.898286120 -0.031478700 0.863078150 N3 N 0.906305260 -0.034139260 0.496068260 N4 N 0.428125880 -0.014411800 0.674381990 N5 N 0.858485510 -0.187112430 0.863005700 N6 N 0.866504650 -0.189773140 0.495995630 #END data_T2_01101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0069 _cell_length_b 22.6714 _cell_length_c 31.8795 _cell_angle_alpha 90.0 _cell_angle_beta 18.5333 _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 0.542193310 0.715768220 0.031763920 C2 C 0.469067120 0.749577870 0.019625330 C3 C 0.327597520 0.805162180 0.071748640 C4 C 0.281213160 0.828500780 0.049783650 C5 C 0.154020990 0.885651000 0.041616910 C6 C 0.368907980 0.656416390 0.094817320 C7 C 0.143156910 0.633648840 0.210194950 C8 C 0.012508160 0.578616110 0.251485980 C9 C -0.270152840 0.491130070 0.360046260 C10 C 0.904403710 0.702068310 -0.109328690 C11 C 1.128938600 0.717707970 -0.165621590 C12 C 1.448683880 0.701096580 -0.296043930 C13 C 1.997267750 0.684523550 -0.504398380 C14 C 0.711464070 0.658381230 -0.100081690 C15 C 0.561167890 0.718353470 -0.052112110 C16 C 0.514942390 0.741647720 -0.074174790 C17 C 0.373528180 0.797203830 -0.022120630 C18 C 0.461008840 0.625191790 0.023079610 C19 C 0.330503590 0.570133810 0.064270000 C20 C 0.104822420 0.547319030 0.179581920 C21 C 0.996505060 0.670843740 -0.181066640 C22 C 1.316283680 0.654193200 -0.311545480 C23 C 1.540998900 0.669799680 -0.367948120 H1 H 0.470648530 0.740022790 0.087487060 H2 H 0.256500790 0.829276760 0.127140680 H3 H 0.072040500 0.657765280 0.265592950 H4 H 1.057798450 0.741826420 -0.110216270 H5 H 0.060103560 0.914258710 0.139487500 H6 H -0.328202830 0.553071310 0.431002640 H7 H 1.747599330 0.730134860 -0.360394360 H8 H 0.782996410 0.634129170 -0.155801640 H9 H 0.586105760 0.717532920 -0.129589660 H10 H 0.401647560 0.546020800 0.008861020 H11 H 1.387403640 0.630081880 -0.366946980 H12 H 0.327854100 0.823484830 -0.069064040 H13 H -0.060448260 0.462296470 0.222450040 H14 H 2.015348840 0.639359770 -0.568945150 O1 O 0.058292460 0.925852870 0.056960570 O2 O -0.451692080 0.451454090 0.439837250 O3 O 2.274733710 0.684021910 -0.599612030 N1 N 0.149879100 0.881569180 0.086877940 N2 N -0.213372320 0.543723250 0.359567470 N3 N 1.728274490 0.709328950 -0.380676530 N4 N 0.294082750 0.832680820 -0.025442370 N5 N -0.069170420 0.494834990 0.247247690 N6 N 1.872477470 0.660440710 -0.492996760 #END data_T2_01102 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 15.1824 _cell_length_b 12.5998 _cell_length_c 22.1103 _cell_angle_alpha 90.0 _cell_angle_beta 69.095 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901182900 0.748822530 0.371715740 C2 C 0.906174930 0.856260660 0.402550570 C3 C 0.985047520 0.921694250 0.386700140 C4 C 0.975194230 1.016763750 0.420481830 C5 C 0.995754920 1.179282130 0.461170720 C6 C 0.868695360 0.668765390 0.427330090 C7 C 0.916052540 0.576509380 0.432326270 C8 C 0.874669890 0.513851450 0.486955300 C9 C 0.837037780 0.385277400 0.566110920 C10 C 0.820704960 0.757482980 0.345640480 C11 C 0.827718550 0.739867590 0.281943910 C12 C 0.745985830 0.751877280 0.267862600 C13 C 0.633885180 0.761115320 0.220206680 C14 C 0.743298580 0.801522010 0.460011200 C15 C 0.820269830 0.884934360 0.450592170 C16 C 0.810305200 0.980020610 0.484423210 C17 C 0.889089410 1.045504190 0.468635110 C18 C 0.782789760 0.697439250 0.475372080 C19 C 0.741308460 0.634836540 0.530050380 C20 C 0.788564980 0.542591830 0.535108830 C21 C 0.734799270 0.786156980 0.393682440 C22 C 0.652975460 0.798194240 0.379667550 C23 C 0.659881160 0.780617630 0.316015750 H1 H 0.967910610 0.726552970 0.334400500 H2 H 1.051388050 0.899548520 0.349592450 H3 H 0.982396770 0.554367510 0.395221190 H4 H 0.894067150 0.717729880 0.244841940 H5 H 1.105961990 1.103456190 0.387509270 H6 H 0.960651200 0.376537570 0.483578830 H7 H 0.774674280 0.720641390 0.166905330 H8 H 0.676573940 0.823796710 0.497327950 H9 H 0.743955460 1.002165460 0.521521420 H10 H 0.674962360 0.656985140 0.567151150 H11 H 0.586633510 0.820346490 0.416771600 H12 H 0.856222940 1.186815310 0.527173550 H13 H 0.710911000 0.459894860 0.623242720 H14 H 0.524934590 0.803998280 0.306570030 O1 O 1.030884030 1.261094570 0.470344480 O2 O 0.840022060 0.306328880 0.596521580 O3 O 0.595757820 0.758299470 0.180591450 N1 N 1.038075040 1.098783060 0.417046920 N2 N 0.902160100 0.418841380 0.506913710 N3 N 0.728194620 0.740676880 0.210707810 N4 N 0.903572360 1.143677900 0.492266170 N5 N 0.767657680 0.463736490 0.582133240 N6 N 0.593691980 0.785572160 0.285927270 #END data_T2_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 21.1911 _cell_length_b 14.8119 _cell_length_c 15.5458 _cell_angle_alpha 90.0 _cell_angle_beta 74.9135 _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 0.164250220 0.957436660 0.439035870 C2 C 0.155240620 0.896485640 0.363689390 C3 C 0.108917430 0.828270980 0.371547520 C4 C 0.108614720 0.780209440 0.294770860 C5 C 0.087970760 0.682690230 0.190023620 C6 C 0.235377860 0.945955000 0.442065330 C7 C 0.256456130 0.919333670 0.515840000 C8 C 0.323569120 0.912885600 0.504994740 C9 C 0.427338510 0.892177700 0.521928610 C10 C 0.158124120 1.054425860 0.408384150 C11 C 0.114226490 1.118998860 0.453819800 C12 C 0.116343880 1.203763250 0.414625540 C13 C 0.100155720 1.351394150 0.379235890 C14 C 0.246135270 0.993330680 0.288464170 C15 C 0.199794380 0.916015790 0.281763240 C16 C 0.199545660 0.867997700 0.204898710 C17 C 0.153272010 0.799784990 0.212654220 C18 C 0.279931960 0.965485130 0.360138660 C19 C 0.347085260 0.959060680 0.349189350 C20 C 0.368226660 0.932461000 0.422877980 C21 C 0.202678170 1.073956090 0.326457380 C22 C 0.204855210 1.158725570 0.287170160 C23 C 0.161001090 1.223338810 0.332509090 H1 H 0.129642920 0.942264060 0.502670330 H2 H 0.074505780 0.813197070 0.434820360 H3 H 0.222044580 0.904252850 0.579111060 H4 H 0.079815200 1.103909930 0.517088990 H5 H 0.033112990 0.679035530 0.323789110 H6 H 0.343804920 0.870830970 0.627651430 H7 H 0.044261630 1.291227990 0.497005740 H8 H 0.280741600 1.008497820 0.224827450 H9 H 0.233952280 0.883089980 0.141626710 H10 H 0.381491990 0.974146190 0.285915630 H11 H 0.239262530 1.173803120 0.223894700 H12 H 0.162637460 0.735812390 0.085617200 H13 H 0.473329850 0.927609670 0.389480240 H14 H 0.173787160 1.348005480 0.258834620 O1 O 0.064239790 0.623431960 0.154852380 O2 O 0.472313120 0.875353270 0.553958170 O3 O 0.078877900 1.427510800 0.382358370 N1 N 0.069927750 0.709457940 0.279116600 N2 N 0.360544530 0.888848060 0.563341530 N3 N 0.080371430 1.282087610 0.441151770 N4 N 0.139686050 0.740036590 0.150843820 N5 N 0.430302910 0.919426110 0.435068570 N6 N 0.150129750 1.312665890 0.312878660 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 60.9535 _cell_length_b 18.0853 _cell_length_c 10.9971 _cell_angle_alpha 90.0 _cell_angle_beta 153.2623 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162461540 0.780306120 0.592378090 C2 C 0.129670810 0.721647610 0.372130290 C3 C 0.139236270 0.646139110 0.414212440 C4 C 0.104663060 0.601720870 0.186202730 C5 C 0.060129140 0.506165290 -0.116698810 C6 C 0.172914210 0.837185510 0.544522940 C7 C 0.218850790 0.858844630 0.731587130 C8 C 0.220655210 0.911620890 0.648595300 C9 C 0.243256580 0.995444190 0.613342370 C10 C 0.131094130 0.819932760 0.531887430 C11 C 0.141856690 0.827058390 0.708285450 C12 C 0.108477060 0.865291290 0.614618120 C13 C 0.066141590 0.922269700 0.559655790 C14 C 0.083930740 0.835649430 0.111864690 C15 C 0.086942140 0.751760080 0.110682660 C16 C 0.052320420 0.707391710 -0.117607140 C17 C 0.061835020 0.631903310 -0.075852760 C18 C 0.130185290 0.867298140 0.283073580 C19 C 0.131933990 0.920097750 0.199761730 C20 C 0.177827160 0.941803420 0.386539220 C21 C 0.088365130 0.850045390 0.270437800 C22 C 0.054940440 0.888311220 0.176463140 C23 C 0.065649130 0.895473710 0.352563240 H1 H 0.195650490 0.756914320 0.795452330 H2 H 0.172234700 0.622886080 0.616136210 H3 H 0.251849260 0.835587550 0.933504260 H4 H 0.174855370 0.803796720 0.910195270 H5 H 0.127567280 0.487897630 0.302950540 H6 H 0.295220890 0.935839120 0.971314210 H7 H 0.133067980 0.868830410 0.922136510 H8 H 0.050741270 0.859036880 -0.091216420 H9 H 0.019319270 0.730650430 -0.319520630 H10 H 0.098932890 0.943352520 -0.002158220 H11 H 0.021939630 0.911561790 -0.025464010 H12 H 0.003348470 0.575438930 -0.457117790 H13 H 0.171002250 1.023381990 0.211247900 H14 H 0.008849610 0.956373180 0.162069720 O1 O 0.047361490 0.445062480 -0.211613420 O2 O 0.267563320 1.033410430 0.666248110 O3 O 0.054583730 0.945390040 0.601643740 N1 N 0.102637590 0.525950930 0.155330020 N2 N 0.259458300 0.944941360 0.780494980 N3 N 0.107791200 0.882282640 0.734525240 N4 N 0.035736750 0.573098370 -0.254021670 N5 N 0.192557460 0.992088510 0.371142590 N6 N 0.040890230 0.929429810 0.325172480 #END data_T2_01105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4878 _cell_length_b 14.8975 _cell_length_c 25.2677 _cell_angle_alpha 90.0 _cell_angle_beta 113.4037 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377874620 0.705468010 0.238047130 C2 C 0.374004680 0.617365710 0.268666770 C3 C 0.218816180 0.585236970 0.280295430 C4 C 0.244117270 0.503227390 0.308692070 C5 C 0.212021430 0.373652070 0.353792890 C6 C 0.553250790 0.758104630 0.279355500 C7 C 0.548817500 0.844342960 0.299981650 C8 C 0.724910250 0.880727550 0.337371770 C9 C 0.971097800 0.969653080 0.399061660 C10 C 0.425979650 0.680252910 0.186501120 C11 C 0.314491770 0.700997820 0.129049930 C12 C 0.383494040 0.671866780 0.088344020 C13 C 0.432031340 0.639872580 0.005900620 C14 C 0.699026270 0.616738210 0.267863500 C15 C 0.548743720 0.569087840 0.284889820 C16 C 0.574258480 0.487033190 0.313295340 C17 C 0.419262450 0.454837230 0.324952810 C18 C 0.727991000 0.709826470 0.295578750 C19 C 0.904263370 0.746138000 0.332981950 C20 C 0.900056020 0.832337400 0.353632720 C21 C 0.600719850 0.631974620 0.202724300 C22 C 0.669935860 0.602793560 0.162050120 C23 C 0.558638870 0.623476740 0.104604680 H1 H 0.242145520 0.742965770 0.225447200 H2 H 0.083861550 0.622522210 0.267760180 H3 H 0.413861030 0.881625780 0.287450100 H4 H 0.179533440 0.738278120 0.116522780 H5 H -0.014392950 0.468116560 0.321689680 H6 H 0.680545770 1.013760310 0.363128470 H7 H 0.187010710 0.711828820 0.003194400 H8 H 0.834751770 0.579236940 0.280465870 H9 H 0.709208150 0.449747080 0.325818570 H10 H 1.039211290 0.708849560 0.345508810 H11 H 0.804882710 0.565502970 0.174581470 H12 H 0.493599710 0.327765230 0.368852610 H13 H 1.188540040 0.873410200 0.410290650 H14 H 0.695005920 0.571479110 0.050357500 O1 O 0.145936540 0.315457480 0.374209070 O2 O 1.058695850 1.032128280 0.428630550 O3 O 0.410458110 0.635551790 -0.044118080 N1 N 0.122115180 0.452739040 0.326599870 N2 N 0.772147330 0.963121590 0.365367780 N3 N 0.310535110 0.680725200 0.028694420 N4 N 0.395706050 0.377149740 0.352000420 N5 N 1.045738260 0.887532090 0.390768680 N6 N 0.584126090 0.605135530 0.054095160 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.2018 _cell_length_b 11.3548 _cell_length_c 14.0984 _cell_angle_alpha 90.0 _cell_angle_beta 86.5289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341331680 0.870583640 0.776224180 C2 C 0.374492340 0.897593680 0.819392540 C3 C 0.401469470 0.955916830 0.774203010 C4 C 0.429529490 0.971967520 0.825849410 C5 C 0.480849450 1.020027800 0.878883450 C6 C 0.336566040 0.737202220 0.784013150 C7 C 0.331649590 0.660620890 0.709064390 C8 C 0.327805330 0.541741930 0.730949060 C9 C 0.320240890 0.340796240 0.729058490 C10 C 0.314241180 0.925533430 0.843095760 C11 C 0.290562140 1.007344320 0.817834370 C12 C 0.267953020 1.046903010 0.889418860 C13 C 0.225757720 1.138373050 0.979255200 C14 C 0.343243480 0.795370680 0.948521470 C15 C 0.375532490 0.856670220 0.913139680 C16 C 0.403585350 0.872673130 0.964897170 C17 C 0.430572070 0.930948990 0.919814520 C18 C 0.337606230 0.696278360 0.877760850 C19 C 0.333765560 0.577376410 0.899760580 C20 C 0.328847940 0.500723000 0.824914260 C21 C 0.315281370 0.884609720 0.936843590 C22 C 0.292678110 0.924100050 1.008529420 C23 C 0.268995570 1.005884590 0.983383770 H1 H 0.340524890 0.902371110 0.703406580 H2 H 0.400663200 0.987529510 0.701804090 H3 H 0.330845900 0.692231880 0.636664310 H4 H 0.289761440 1.038952930 0.745432770 H5 H 0.467628740 1.063709280 0.741220330 H6 H 0.320587760 0.441873200 0.604056630 H7 H 0.234096150 1.172067400 0.833113470 H8 H 0.344052570 0.763584100 1.021338740 H9 H 0.404385920 0.841075140 1.037301770 H10 H 0.334568640 0.545776720 0.972164010 H11 H 0.293484060 0.892497430 1.080931350 H12 H 0.470652720 0.944738670 1.013757510 H13 H 0.323610960 0.322902080 0.876594000 H14 H 0.237119670 1.053094760 1.105650420 O1 O 0.508902110 1.057894400 0.882225440 O2 O 0.315769500 0.241156200 0.702071850 O3 O 0.202171930 1.200226990 1.002924240 N1 N 0.460127050 1.025203590 0.803124590 N2 N 0.322591810 0.443544390 0.674821760 N3 N 0.241682720 1.126525950 0.889070760 N4 N 0.461755610 0.961129380 0.949905640 N5 N 0.324220580 0.379469920 0.821602760 N6 N 0.243311440 1.062451730 1.035851990 #END data_T2_01107 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 15.8866 _cell_length_b 15.8866 _cell_length_c 15.8866 _cell_angle_alpha 86.0302 _cell_angle_beta 86.0302 _cell_angle_gamma 86.0302 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325096260 0.236006000 0.607481310 C2 C 0.418376080 0.206263240 0.593653830 C3 C 0.481020690 0.252198090 0.550102280 C4 C 0.562457310 0.213846130 0.544496030 C5 C 0.704555360 0.179856030 0.517564750 C6 C 0.274890060 0.169383350 0.571815530 C7 C 0.216861750 0.184297320 0.509886220 C8 C 0.177593630 0.114918720 0.485907280 C9 C 0.096922630 0.023673820 0.425079200 C10 C 0.304865080 0.229824920 0.703170080 C11 C 0.272074390 0.295568260 0.751693210 C12 C 0.258057260 0.277033440 0.838192960 C13 C 0.223994110 0.279626150 0.981263700 C14 C 0.358500490 0.086043930 0.675018080 C15 C 0.436551200 0.124668750 0.630400750 C16 C 0.517991540 0.086224020 0.624850330 C17 C 0.580674750 0.132061970 0.581328410 C18 C 0.293065330 0.087788290 0.608562560 C19 C 0.253833160 0.018321510 0.584635000 C20 C 0.195811080 0.033134270 0.522739520 C21 C 0.323040430 0.148229840 0.739917240 C22 C 0.309045480 0.129593300 0.826441450 C23 C 0.276274610 0.195249460 0.875025320 H1 H 0.310981370 0.299383790 0.578936820 H2 H 0.466980630 0.315217050 0.521730640 H3 H 0.202826340 0.247315130 0.481509630 H4 H 0.258044170 0.358584650 0.723310660 H5 H 0.647483610 0.296869230 0.474603100 H6 H 0.091188030 0.153885580 0.389938830 H7 H 0.207543180 0.388211470 0.899120070 H8 H 0.372620490 0.022665810 0.703559390 H9 H 0.532025700 0.023210790 0.653238510 H10 H 0.267871850 -0.044692860 0.613018310 H11 H 0.323088980 0.066577290 0.854818760 H12 H 0.700321770 0.059661640 0.581431880 H13 H 0.144024410 -0.083322050 0.496768660 H14 H 0.260379630 0.151003260 1.005948660 O1 O 0.777996500 0.183667550 0.492522610 O2 O 0.047331750 -0.004130390 0.381329280 O3 O 0.200167240 0.303643090 1.050104180 N1 N 0.638212580 0.241031060 0.506574720 N2 N 0.117870520 0.107284120 0.427372140 N3 N 0.226682030 0.326461660 0.903646370 N4 N 0.666669640 0.113277640 0.564109900 N5 N 0.146327940 -0.020469490 0.484906900 N6 N 0.255139510 0.198708040 0.961181410 #END data_T2_01108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.7873 _cell_length_b 15.5313 _cell_length_c 16.9567 _cell_angle_alpha 90.0 _cell_angle_beta 61.3069 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259908350 0.961745260 0.319796510 C2 C 0.305115400 0.998278540 0.361415720 C3 C 0.377796640 0.978208960 0.335667050 C4 C 0.409308290 1.018509530 0.382083070 C5 C 0.485440530 1.066518080 0.436255570 C6 C 0.191817850 0.921056940 0.397126020 C7 C 0.169213450 0.836033970 0.401418980 C8 C 0.105414690 0.811372420 0.477878390 C9 C 0.005647800 0.739497350 0.587486700 C10 C 0.232686610 1.039366180 0.288633390 C11 C 0.244472260 1.053839810 0.201694330 C12 C 0.215077920 1.128701360 0.186898150 C13 C 0.178811130 1.240507610 0.128085440 C14 C 0.186637380 1.069163620 0.448179580 C15 C 0.265248500 1.056725000 0.431269020 C16 C 0.296702200 1.097096840 0.477758020 C17 C 0.369348740 1.077091900 0.452098730 C18 C 0.151950690 0.979503690 0.466979870 C19 C 0.088118290 0.954923140 0.543511470 C20 C 0.065455000 0.869954720 0.547894400 C21 C 0.192819490 1.097813070 0.358487200 C22 C 0.163377440 1.172728160 0.343786130 C23 C 0.175118440 1.187283620 0.256913630 H1 H 0.290876420 0.916347180 0.265539370 H2 H 0.408584830 0.933075610 0.281712530 H3 H 0.200004550 0.790898580 0.347467810 H4 H 0.275266580 1.008701750 0.147747170 H5 H 0.521237240 0.977248050 0.330300740 H6 H 0.081981890 0.677862340 0.468748780 H7 H 0.240528320 1.136541530 0.048168930 H8 H 0.155672810 1.114561290 0.502438600 H9 H 0.265911730 1.142241070 0.531700110 H10 H 0.057330640 1.000065330 0.597456860 H11 H 0.132592630 1.217867530 0.397735770 H12 H 0.405338300 1.147160800 0.533374940 H13 H -0.033918350 0.847775230 0.671822520 H14 H 0.124627920 1.306453470 0.251243730 O1 O 0.538516760 1.076854640 0.446838840 O2 O -0.038420740 0.683634440 0.628676180 O3 O 0.169827740 1.286082810 0.076271550 N1 N 0.478988280 1.013434080 0.374054750 N2 N 0.068120670 0.733389570 0.503563090 N3 N 0.216402340 1.162415600 0.110167110 N4 N 0.416568240 1.104944470 0.483424810 N5 N 0.005700800 0.824899790 0.612933530 N6 N 0.153982480 1.253926100 0.219537460 #END data_T2_01109 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 15.4985 _cell_length_b 15.4985 _cell_length_c 15.4985 _cell_angle_alpha 73.9982 _cell_angle_beta 73.9982 _cell_angle_gamma 73.9982 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.951862820 0.383247500 0.239430340 C2 C 0.963528210 0.480799430 0.190137810 C3 C 1.022033420 0.505158170 0.105781010 C4 C 1.022667980 0.598062840 0.072376820 C5 C 1.049122170 0.739604320 -0.011515630 C6 C 0.972120160 0.367257710 0.334459980 C7 C 1.037862330 0.296127360 0.371483600 C8 C 1.045725900 0.293518220 0.459489400 C9 C 1.085511600 0.258780450 0.599661360 C10 C 0.849500390 0.385067550 0.255698960 C11 C 0.812137600 0.328939210 0.226464320 C12 C 0.716872550 0.341341030 0.248188390 C13 C 0.566324970 0.334311430 0.266026890 C14 C 0.848872660 0.505180650 0.330107360 C15 C 0.907491060 0.547143250 0.239475350 C16 C 0.908046490 0.640110530 0.206139990 C17 C 0.966500520 0.664560950 0.121829020 C18 C 0.916082770 0.433601990 0.383797870 C19 C 0.923874260 0.431081280 0.471843490 C20 C 0.989558550 0.360016450 0.508941830 C21 C 0.793462860 0.451411920 0.305036790 C22 C 0.698150280 0.463892280 0.326823810 C23 C 0.660705150 0.407838950 0.297640500 H1 H 0.995391000 0.331717480 0.201105960 H2 H 1.065303210 0.453917290 0.067677070 H3 H 1.081137220 0.244890430 0.333377150 H4 H 0.855418620 0.277706660 0.188355180 H5 H 1.118005360 0.618208100 -0.058196160 H6 H 1.151313270 0.178007280 0.501341310 H7 H 0.676005060 0.247173200 0.195881210 H8 H 0.805347930 0.556714900 0.368428110 H9 H 0.864760450 0.691345950 0.244243160 H10 H 0.880593250 0.482320540 0.509944240 H11 H 0.654875370 0.515135700 0.364922350 H12 H 0.955096940 0.811079920 0.085235360 H13 H 0.988403670 0.370877710 0.644774240 H14 H 0.513096650 0.440043780 0.339314600 O1 O 1.079239590 0.799407030 -0.071498440 O2 O 1.122979430 0.221226250 0.663421140 O3 O 0.498695460 0.312079560 0.262209540 N1 N 1.071612560 0.645230020 -0.007578420 N2 N 1.102777450 0.233480020 0.515800020 N3 N 0.658185130 0.298156760 0.230103530 N4 N 0.983874440 0.749105370 0.069669900 N5 N 1.015039740 0.337355710 0.593048220 N6 N 0.570447120 0.402032560 0.307351680 #END data_T2_01110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.0322 _cell_length_b 12.493 _cell_length_c 13.2209 _cell_angle_alpha 90.0 _cell_angle_beta 111.8924 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262133920 0.604088820 0.341138520 C2 C 0.215049760 0.500976270 0.335700470 C3 C 0.215371700 0.440874300 0.424499230 C4 C 0.168242710 0.349154500 0.402364780 C5 C 0.101989290 0.193661240 0.409948350 C6 C 0.313020090 0.583939240 0.272797470 C7 C 0.395744330 0.593598770 0.308695030 C8 C 0.431032000 0.571667520 0.233643060 C9 C 0.516876350 0.544986050 0.143565790 C10 C 0.200590740 0.688922810 0.279932040 C11 C 0.188757570 0.786836330 0.321842690 C12 C 0.129461240 0.853175170 0.252809560 C13 C 0.040739130 0.989400800 0.173842360 C14 C 0.177708630 0.547878380 0.143747760 C15 C 0.169113870 0.470392320 0.228299890 C16 C 0.121931950 0.378662230 0.206032230 C17 C 0.122200000 0.318499440 0.294714530 C18 C 0.267084010 0.553354950 0.165396210 C19 C 0.302303550 0.531385870 0.090225830 C20 C 0.384989370 0.541012200 0.125992580 C21 C 0.154654500 0.658338560 0.172530730 C22 C 0.095317460 0.724623720 0.103374660 C23 C 0.083418620 0.822520250 0.145159520 H1 H 0.297813980 0.627841350 0.424562370 H2 H 0.250844190 0.464504920 0.507443780 H3 H 0.431217740 0.617221250 0.391641890 H4 H 0.224232330 0.810449330 0.404792230 H5 H 0.178724700 0.270424820 0.551909050 H6 H 0.558553760 0.592074420 0.308032140 H7 H 0.122642080 0.998915190 0.335759820 H8 H 0.142027930 0.524119090 0.060326340 H9 H 0.086450840 0.355051830 0.123084280 H10 H 0.266823350 0.507767490 0.007280120 H11 H 0.059838870 0.700996030 0.020431300 H12 H 0.045182060 0.181512320 0.239679390 H13 H 0.425011350 0.503164160 -0.004198530 H14 H -0.010899460 0.910003630 0.023529160 O1 O 0.078114920 0.116257220 0.443860160 O2 O 0.576993900 0.538735280 0.123540200 O3 O 0.004447380 1.073085110 0.159963780 N1 N 0.154886430 0.272537520 0.469962990 N2 N 0.510174410 0.573388950 0.241848240 N3 N 0.102448240 0.953954100 0.267773440 N4 N 0.082964010 0.224651930 0.301804650 N5 N 0.438252070 0.525502650 0.073689990 N6 N 0.030525650 0.906067950 0.099615040 #END data_T2_01111 loop_ _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 18.3723 _cell_length_b 29.4812 _cell_length_c 9.7656 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721021810 0.094314670 0.478082360 C2 C 0.670513580 0.066900270 0.571126200 C3 C 0.676497440 0.020798700 0.599669340 C4 C 0.624911310 0.002077060 0.687309660 C5 C 0.554827340 -0.044434490 0.823239460 C6 C 0.672260100 0.116073980 0.369428650 C7 C 0.679705820 0.111325350 0.228328430 C8 C 0.629586760 0.133970120 0.146292590 C9 C 0.562219150 0.163805040 -0.030913000 C10 C 0.750264200 0.133297530 0.565602370 C11 C 0.823297560 0.143019660 0.589498800 C12 C 0.838781640 0.180135630 0.672507890 C13 C 0.892490010 0.236676780 0.799914140 C14 C 0.618609170 0.143046630 0.583220280 C15 C 0.614790820 0.093415460 0.628331800 C16 C 0.563149870 0.074734020 0.716033280 C17 C 0.569059030 0.028653880 0.744648340 C18 C 0.616536910 0.142589290 0.426634490 C19 C 0.566357020 0.165261160 0.344693770 C20 C 0.573734220 0.160546960 0.203631070 C21 C 0.694541030 0.159812860 0.622808450 C22 C 0.709949310 0.196955160 0.705863190 C23 C 0.782929510 0.206712410 0.729846470 H1 H 0.764302840 0.073717900 0.433649490 H2 H 0.719538070 0.000323820 0.555495100 H3 H 0.722742910 0.090847660 0.184153890 H4 H 0.866330470 0.122538690 0.545323360 H5 H 0.645541940 -0.069192840 0.715364990 H6 H 0.652313890 0.121454730 -0.066613520 H7 H 0.954670950 0.188159650 0.694027710 H8 H 0.575325650 0.163640790 0.627655560 H9 H 0.520120070 0.095214700 0.760220410 H10 H 0.523323730 0.185739070 0.388880510 H11 H 0.666911770 0.217430000 0.750048500 H12 H 0.483547350 0.007890690 0.881670570 H13 H 0.490320050 0.198539190 0.099691160 H14 H 0.792676280 0.265243840 0.860330950 O1 O 0.531546460 -0.077457960 0.882472550 O2 O 0.540446360 0.172949440 -0.144604200 O3 O 0.937570790 0.260557650 0.854459620 N1 N 0.614974970 -0.041756760 0.736432610 N2 N 0.621302870 0.136567030 0.004981190 N3 N 0.904122050 0.198969960 0.716435040 N4 N 0.527729250 -0.000241620 0.826000250 N5 N 0.534056800 0.178081950 0.094548750 N6 N 0.816876040 0.240484970 0.806003000 #END data_T2_01112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.9485 _cell_length_b 27.8253 _cell_length_c 9.7227 _cell_angle_alpha 90.0 _cell_angle_beta 72.5464 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198734930 0.917499330 0.140531230 C2 C 0.234791790 0.885533760 0.228497510 C3 C 0.229136860 0.891393330 0.373574830 C4 C 0.266214980 0.858340230 0.434203300 C5 C 0.316003760 0.814331210 0.582970630 C6 C 0.261608880 0.935472280 0.011888200 C7 C 0.278516690 0.983334330 -0.025206430 C8 C 0.338156590 0.992291240 -0.146798220 C9 C 0.429573730 1.025811500 -0.334326550 C10 C 0.151777590 0.884144190 0.078429180 C11 C 0.076329680 0.888836030 0.097334550 C12 C 0.043590790 0.854610460 0.031768070 C13 C -0.035485840 0.808431890 -0.052353600 C14 C 0.274749680 0.848266460 -0.009765030 C15 C 0.276151430 0.847864090 0.146720960 C16 C 0.313267910 0.814768180 0.207230750 C17 C 0.307670740 0.820582960 0.352236720 C18 C 0.302968870 0.897802400 -0.069888850 C19 C 0.362648650 0.906708340 -0.191552020 C20 C 0.379612620 0.954533970 -0.228765070 C21 C 0.193137530 0.846474230 -0.003347820 C22 C 0.160461290 0.812210550 -0.069010290 C23 C 0.085046420 0.816853280 -0.050198400 H1 H 0.166610260 0.946758740 0.204054080 H2 H 0.197187820 0.920484220 0.436728150 H3 H 0.246571430 1.012425430 0.037952960 H4 H 0.044388950 0.917927520 0.160500740 H5 H 0.249185640 0.874879040 0.658103370 H6 H 0.353154240 1.068489580 -0.181692650 H7 H -0.072604320 0.869474000 0.076483860 H8 H 0.306876650 0.819006550 -0.073280820 H9 H 0.345203720 0.785673710 0.144071470 H10 H 0.394588180 0.877614080 -0.254705380 H11 H 0.192405510 0.783116780 -0.132157620 H12 H 0.369424420 0.765367560 0.420366920 H13 H 0.473392360 0.958978250 -0.419431710 H14 H 0.047634890 0.759963030 -0.161255380 O1 O 0.332052030 0.800453280 0.687757190 O2 O 0.468602190 1.054747620 -0.415269060 O3 O -0.090603520 0.793350990 -0.076155280 N1 N 0.272231160 0.853666560 0.572633820 N2 N 0.369488690 1.034767250 -0.212887820 N3 N -0.028752840 0.848620700 0.028568080 N4 N 0.336988340 0.794686670 0.444595380 N5 N 0.434246260 0.975787390 -0.340925900 N6 N 0.036004580 0.789640690 -0.099470000 #END data_T2_01113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.91 _cell_length_b 20.9065 _cell_length_c 22.4608 _cell_angle_alpha 90.0 _cell_angle_beta 56.9469 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274068150 0.606095870 0.293075440 C2 C 0.273335390 0.635989490 0.231163360 C3 C 0.343522850 0.618442440 0.160069430 C4 C 0.329567590 0.651603220 0.111574780 C5 C 0.340567310 0.690676000 0.012198960 C6 C 0.294848000 0.661084520 0.329670530 C7 C 0.383140480 0.664649110 0.341418530 C8 C 0.387283440 0.718922620 0.375790940 C9 C 0.431673380 0.796952210 0.429354810 C10 C 0.151613380 0.582897250 0.345913360 C11 C 0.119464090 0.520713890 0.371295960 C12 C 0.003137180 0.509222510 0.419300590 C13 C -0.174811440 0.465876650 0.498020550 C14 C 0.124332770 0.696306120 0.333314270 C15 C 0.191864110 0.685072940 0.253057480 C16 C 0.177799520 0.718284760 0.204604810 C17 C 0.247906860 0.700800760 0.133519770 C18 C 0.213376340 0.710168350 0.351564720 C19 C 0.217415460 0.764492480 0.385954230 C20 C 0.305622800 0.768120390 0.397735950 C21 C 0.070141550 0.631981060 0.367807570 C22 C -0.046259850 0.620556780 0.415831450 C23 C -0.078523420 0.558419910 0.441245570 H1 H 0.337352150 0.567971310 0.276067040 H2 H 0.406434650 0.580530370 0.143165200 H3 H 0.446057770 0.626739480 0.324509460 H4 H 0.182388020 0.482807190 0.354381330 H5 H 0.447044950 0.615993010 0.005808640 H6 H 0.530445630 0.713285910 0.387722320 H7 H -0.024784770 0.410187790 0.450568730 H8 H 0.061052320 0.734432040 0.350318020 H9 H 0.114869510 0.756187820 0.221518150 H10 H 0.154490850 0.802397970 0.402862850 H11 H -0.109177860 0.658465350 0.432734820 H12 H 0.210195690 0.758686090 0.069457940 H13 H 0.293595140 0.855978640 0.451373260 H14 H -0.261633940 0.552881280 0.514219270 O1 O 0.369189320 0.698668950 -0.048738980 O2 O 0.478722100 0.826453080 0.452886970 O3 O -0.250534940 0.428353210 0.535423390 N1 N 0.384029020 0.646574700 0.038303120 N2 N 0.462050580 0.737585470 0.395530720 N3 N -0.057297120 0.454077760 0.454332970 N4 N 0.256468370 0.723425180 0.072583010 N5 N 0.334490380 0.814436220 0.429810230 N6 N -0.184857690 0.530928440 0.488612560 #END data_T2_01114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.172 _cell_length_b 9.1732 _cell_length_c 70.156 _cell_angle_alpha 90.0 _cell_angle_beta 23.8671 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441371430 1.194706970 0.867819460 C2 C 0.341392230 1.321551120 0.893348020 C3 C 0.238371350 1.323053570 0.910183920 C4 C 0.157811540 1.449511070 0.932539680 C5 C -0.000663760 1.628363720 0.971382450 C6 C 0.592944430 1.255467850 0.820630740 C7 C 0.701492100 1.201403470 0.776305320 C8 C 0.832548420 1.272273280 0.737488050 C9 C 1.064612560 1.348521820 0.663437530 C10 C 0.417115890 1.159100670 0.896198920 C11 C 0.377762560 1.024023790 0.915430700 C12 C 0.360870120 1.013864950 0.940189120 C13 C 0.319873470 0.940570790 0.983475520 C14 C 0.481362080 1.416992230 0.877638210 C15 C 0.363151320 1.442496590 0.898690380 C16 C 0.282631990 1.569072960 0.921051050 C17 C 0.179621110 1.570737700 0.937894500 C18 C 0.614703740 1.376414230 0.825973090 C19 C 0.745752970 1.447425580 0.787172640 C20 C 0.854358310 1.393500370 0.742842770 C21 C 0.438875010 1.280047060 0.901541360 C22 C 0.422023470 1.270044590 0.926297840 C23 C 0.382679650 1.135091270 0.945543940 H1 H 0.424467680 1.100766280 0.863670160 H2 H 0.221563740 1.229637200 0.906060500 H3 H 0.684681810 1.107994150 0.772181590 H4 H 0.360949670 0.930622640 0.911306400 H5 H 0.006747700 1.425306730 0.955281440 H6 H 0.982014570 1.169101280 0.673357440 H7 H 0.300177600 0.795639910 0.966358700 H8 H 0.498260700 1.510938710 0.881788220 H9 H 0.299432980 1.662471470 0.925179780 H10 H 0.762551410 1.540831010 0.791301010 H11 H 0.438820110 1.363458180 0.930425440 H12 H 0.070004310 1.776913810 0.970812590 H13 H 1.045273150 1.520706610 0.688888290 H14 H 0.363437340 1.147246450 0.981888980 O1 O -0.094201260 1.693659330 0.991354280 O2 O 1.186751730 1.357139680 0.621066180 O3 O 0.291187520 0.866629710 1.005908180 N1 N 0.048669620 1.487340400 0.953031550 N2 N 0.960914770 1.247702610 0.689323510 N3 N 0.323181360 0.898362670 0.963378520 N4 N 0.082737940 1.676706090 0.961396230 N5 N 0.994982980 1.437068990 0.697688130 N6 N 0.357249330 1.087729030 0.971743260 #END data_T2_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 30.5996 _cell_length_b 7.0897 _cell_length_c 42.1713 _cell_angle_alpha 90.0 _cell_angle_beta 79.3192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226932090 0.232444380 0.914607980 C2 C 0.229694750 0.156622070 0.880334250 C3 C 0.241046460 0.260411190 0.851989780 C4 C 0.241684240 0.165109310 0.823070840 C5 C 0.247530270 0.076151560 0.769946490 C6 C 0.179863710 0.188607880 0.932560450 C7 C 0.149300990 0.319304290 0.948137830 C8 C 0.108017990 0.250908230 0.963153070 C9 C 0.036503180 0.211604720 0.991113020 C10 C 0.258210440 0.109853260 0.930240420 C11 C 0.293535770 0.174321670 0.943854810 C12 C 0.318158750 0.039682430 0.956903820 C13 C 0.368280780 -0.121880370 0.981233090 C14 C 0.207873740 -0.121793630 0.913599130 C15 C 0.219325090 -0.036119240 0.879785400 C16 C 0.219953200 -0.131650250 0.850873230 C17 C 0.231290500 -0.028080110 0.822520700 C18 C 0.169493920 -0.004134580 0.932011580 C19 C 0.128207530 -0.072761270 0.947021220 C20 C 0.097624100 0.057718540 0.962602920 C21 C 0.247840720 -0.082889410 0.929691520 C22 C 0.272442320 -0.217741600 0.942738230 C23 C 0.307765050 -0.153506580 0.956353690 H1 H 0.234986490 0.382155390 0.915033250 H2 H 0.249058630 0.409262670 0.852415440 H3 H 0.157311750 0.468157930 0.948561420 H4 H 0.301544740 0.323178110 0.944276040 H5 H 0.260058400 0.354555010 0.782925610 H6 H 0.066864390 0.478560050 0.985406900 H7 H 0.370609320 0.173254430 0.976353520 H8 H 0.199819000 -0.271503550 0.913171740 H9 H 0.211948330 -0.280510320 0.850450900 H10 H 0.120201240 -0.221619190 0.946596850 H11 H 0.264434080 -0.366596900 0.942311660 H12 H 0.229912250 -0.205773170 0.781329890 H13 H 0.036718290 -0.081768750 0.983811920 H14 H 0.340462530 -0.387073800 0.974758440 O1 O 0.253628640 0.080368650 0.740761380 O2 O -0.000116810 0.243237500 1.006710430 O3 O 0.398834440 -0.157761690 0.994815330 N1 N 0.251324740 0.224043270 0.791086610 N2 N 0.070611410 0.340039390 0.980480800 N3 N 0.354719810 0.054468330 0.972021460 N4 N 0.235088910 -0.077734120 0.790227250 N5 N 0.054375420 0.038262070 0.979621280 N6 N 0.338483920 -0.247309390 0.971161940 #END data_T2_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 22.5109 _cell_length_b 23.3758 _cell_length_c 20.0621 _cell_angle_alpha 90.0 _cell_angle_beta 81.0204 _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 0.354795280 0.420436550 0.606738600 C2 C 0.317855020 0.365319880 0.609574640 C3 C 0.322278470 0.319036690 0.652162890 C4 C 0.284520390 0.272670380 0.647000060 C5 C 0.233257700 0.187123710 0.658311030 C6 C 0.385876550 0.426498230 0.533640160 C7 C 0.447512410 0.431661490 0.512360720 C8 C 0.466976660 0.436759410 0.443317520 C9 C 0.521316660 0.446198710 0.336740710 C10 C 0.309326900 0.469413070 0.618906200 C11 C 0.306581190 0.510646180 0.669338700 C12 C 0.261645800 0.551818970 0.672028440 C13 C 0.197128180 0.627835440 0.697843410 C14 C 0.279745500 0.420314230 0.521777280 C15 C 0.277020370 0.365253440 0.563347070 C16 C 0.239215320 0.318901410 0.558129940 C17 C 0.243590760 0.272603780 0.600665070 C18 C 0.345041690 0.426431730 0.487412250 C19 C 0.364448340 0.431526090 0.418326830 C20 C 0.426047070 0.436692720 0.396982280 C21 C 0.268491920 0.469346580 0.572678350 C22 C 0.223517690 0.510510790 0.575305210 C23 C 0.220716250 0.551752420 0.625693570 H1 H 0.386513080 0.420486210 0.642645800 H2 H 0.353812640 0.319093260 0.687867920 H3 H 0.479047140 0.431713570 0.548065120 H4 H 0.338116800 0.510693100 0.705042210 H5 H 0.299712280 0.206930590 0.717559660 H6 H 0.563430320 0.444120350 0.423162020 H7 H 0.266630050 0.610395820 0.753757730 H8 H 0.248027230 0.420260660 0.485870630 H9 H 0.207675380 0.318855010 0.522431320 H10 H 0.332908980 0.431475320 0.382627570 H11 H 0.191979360 0.510455010 0.539604750 H12 H 0.180999680 0.206737260 0.583169210 H13 H 0.444717890 0.443928360 0.288771250 H14 H 0.147918200 0.610203250 0.619366270 O1 O 0.216249950 0.139900460 0.677351260 O2 O 0.562625310 0.451440480 0.290680240 O3 O 0.172794060 0.669826620 0.724900270 N1 N 0.277290450 0.220688870 0.680993470 N2 N 0.523969310 0.442544530 0.405617170 N3 N 0.246360020 0.598085870 0.714836800 N4 N 0.213355100 0.220584870 0.608614520 N5 N 0.460034010 0.442440160 0.333238080 N6 N 0.182424540 0.597981580 0.642457800 #END data_T2_01117 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 30.9733 _cell_length_b 12.5465 _cell_length_c 13.1216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616625820 0.560314580 0.094606570 C2 C 0.600136690 0.482057920 0.175081410 C3 C 0.576970810 0.389087930 0.156171540 C4 C 0.564860760 0.328356690 0.240144550 C5 C 0.537674000 0.202200590 0.350211550 C6 C 0.597816350 0.669108340 0.122853990 C7 C 0.572692950 0.733454740 0.060022290 C8 C 0.558629990 0.830077770 0.100061800 C9 C 0.527845130 0.994322950 0.129042100 C10 C 0.665391850 0.569017310 0.111050360 C11 C 0.697088700 0.549160370 0.038306570 C12 C 0.739859100 0.561550350 0.068433610 C13 C 0.813965190 0.570329830 0.079121710 C14 C 0.636311070 0.617701800 0.277642680 C15 C 0.610847520 0.513282500 0.274671460 C16 C 0.598757990 0.452602650 0.358751070 C17 C 0.575596500 0.359653770 0.339966130 C18 C 0.608527190 0.700333140 0.222444730 C19 C 0.594480330 0.796969930 0.262604030 C20 C 0.569365630 0.861375080 0.199883650 C21 C 0.676102750 0.600242010 0.210641160 C22 C 0.718875900 0.612675400 0.240887150 C23 C 0.750594850 0.592847390 0.168254960 H1 H 0.608305260 0.536058770 0.017251970 H2 H 0.568703350 0.364972920 0.079254540 H3 H 0.564422570 0.709336370 -0.016892010 H4 H 0.688814850 0.525038430 -0.038604710 H5 H 0.529608860 0.189497680 0.191584310 H6 H 0.520614340 0.914692240 -0.010900590 H7 H 0.782552890 0.526503330 -0.056593170 H8 H 0.644629620 0.641952850 0.354999850 H9 H 0.607034580 0.476716950 0.435662810 H10 H 0.602754050 0.821081000 0.339518430 H11 H 0.727146120 0.636783500 0.317804560 H12 H 0.560746800 0.280271950 0.481107830 H13 H 0.551752940 1.005468290 0.278622200 H14 H 0.813690810 0.617279940 0.232929940 O1 O 0.519696360 0.123891290 0.383431850 O2 O 0.507887140 1.076391820 0.117477240 O3 O 0.851924900 0.566518470 0.057467170 N1 N 0.542049940 0.233321500 0.248672360 N2 N 0.533631340 0.911651550 0.059276060 N3 N 0.778643050 0.548579570 0.016526970 N4 N 0.558820050 0.282210090 0.404601680 N5 N 0.550401200 0.960539960 0.215205670 N6 N 0.795413050 0.597467870 0.172456710 #END data_T2_01118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.3777 _cell_length_b 25.2706 _cell_length_c 12.5663 _cell_angle_alpha 90.0 _cell_angle_beta 71.7874 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281753470 0.318317630 0.558569390 C2 C 0.294896640 0.348549270 0.449194920 C3 C 0.271782400 0.330391890 0.356984750 C4 C 0.289240080 0.364023280 0.265042100 C5 C 0.303764260 0.403478920 0.095218360 C6 C 0.376212000 0.315446730 0.574678610 C7 C 0.421496850 0.269446860 0.587991840 C8 C 0.507362500 0.275231540 0.601608310 C9 C 0.648124290 0.263296050 0.626610840 C10 C 0.223496630 0.353971650 0.652204160 C11 C 0.140354710 0.340372820 0.730674040 C12 C 0.097759310 0.378567300 0.809455360 C13 C 0.001432480 0.426448210 0.954720930 C14 C 0.353927900 0.410461630 0.559095470 C15 C 0.334166790 0.398684910 0.449481380 C16 C 0.351663110 0.432374490 0.357567150 C17 C 0.328601450 0.414275480 0.265329200 C18 C 0.415482500 0.365582660 0.574964940 C19 C 0.501378370 0.371430550 0.588574040 C20 C 0.546724220 0.325483800 0.601895250 C21 C 0.262767040 0.404107670 0.652490520 C22 C 0.220235960 0.442355890 0.731256230 C23 C 0.137120560 0.428819420 0.809742540 H1 H 0.251251320 0.279375220 0.558343090 H2 H 0.241446140 0.291673160 0.356773570 H3 H 0.391164000 0.230727790 0.587771970 H4 H 0.110026090 0.301653240 0.730444100 H5 H 0.247870010 0.327300300 0.133978380 H6 H 0.563128010 0.198962900 0.620481110 H7 H -0.028920660 0.348331460 0.920840060 H8 H 0.384431380 0.449404240 0.559314070 H9 H 0.381984030 0.471096220 0.357797770 H10 H 0.531702690 0.410151930 0.588796130 H11 H 0.250564840 0.481076730 0.731468610 H12 H 0.362034250 0.473052250 0.134810770 H13 H 0.677291980 0.344714820 0.621316130 H14 H 0.085244670 0.494083110 0.921673990 O1 O 0.300916480 0.411392260 0.001356940 O2 O 0.714981920 0.242830120 0.640359630 O3 O -0.062638310 0.439017550 1.034849770 N1 N 0.275034330 0.358616500 0.161604820 N2 N 0.569928130 0.238571090 0.616656420 N3 N 0.016151530 0.378281690 0.897627890 N4 N 0.336519940 0.437114500 0.162053360 N5 N 0.631414110 0.317069080 0.617104250 N6 N 0.077637300 0.456779820 0.898075870 #END data_T2_01119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5888 _cell_length_b 29.1916 _cell_length_c 9.8491 _cell_angle_alpha 90.0 _cell_angle_beta 98.8525 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218668470 0.627426590 0.383189130 C2 C 0.193788660 0.596118830 0.263356640 C3 C 0.136185740 0.577930070 0.238336280 C4 C 0.122152130 0.550075640 0.123272440 C5 C 0.077230370 0.502877490 -0.049767110 C6 C 0.274760590 0.603657680 0.457771680 C7 C 0.285257200 0.591802950 0.596265030 C8 C 0.339340660 0.570289140 0.644749680 C9 C 0.420130870 0.534799760 0.773542490 C10 C 0.240476080 0.670760350 0.318888120 C11 C 0.222126490 0.715325880 0.340557740 C12 C 0.247352380 0.750245000 0.272182130 C13 C 0.274880790 0.818907140 0.185292260 C14 C 0.296202040 0.610245960 0.223001320 C15 C 0.235974820 0.586770900 0.176198400 C16 C 0.221997900 0.558915070 0.061044620 C17 C 0.164436330 0.540706010 0.035911490 C18 C 0.316947010 0.594309620 0.370612940 C19 C 0.371070170 0.572787690 0.418971330 C20 C 0.381625000 0.560919350 0.557388760 C21 C 0.282662500 0.661412340 0.231729160 C22 C 0.307939060 0.696310680 0.163265270 C23 C 0.289636500 0.740875390 0.184821390 H1 H 0.185899500 0.634686320 0.450886780 H2 H 0.103605640 0.585154500 0.305646910 H3 H 0.252675230 0.599024060 0.663573730 H4 H 0.189542480 0.722543090 0.407864660 H5 H 0.031136620 0.526264660 0.106739580 H6 H 0.345065380 0.555493960 0.860484370 H7 H 0.212078290 0.815588290 0.321919370 H8 H 0.328968660 0.602983820 0.155299800 H9 H 0.254578950 0.551700400 -0.006271540 H10 H 0.403649410 0.565569780 0.351653330 H11 H 0.340516560 0.689088840 0.095945960 H12 H 0.153778060 0.499088740 -0.146642930 H13 H 0.467707710 0.528318810 0.607103200 H14 H 0.334720790 0.788412420 0.068539050 O1 O 0.040747730 0.479400300 -0.121203730 O2 O 0.453075380 0.517796130 0.868793300 O3 O 0.278399830 0.859410890 0.161411430 N1 N 0.070092050 0.526859100 0.069151250 N2 N 0.363732980 0.554193760 0.774189180 N3 N 0.239353400 0.797482160 0.270459810 N4 N 0.136143400 0.512223000 -0.067313570 N5 N 0.429784220 0.539557350 0.637724210 N6 N 0.305404670 0.782845850 0.133994510 #END data_T2_01120 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 21.4233 _cell_length_b 17.3382 _cell_length_c 23.8454 _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 0.429721960 0.712847820 0.145090090 C2 C 0.496660980 0.682450390 0.148240320 C3 C 0.549065300 0.724895540 0.163650760 C4 C 0.606098470 0.686530800 0.163915510 C5 C 0.709344910 0.651010300 0.171005830 C6 C 0.407287710 0.696971580 0.085292120 C7 C 0.384531550 0.751632320 0.047754950 C8 C 0.366381730 0.725482640 -0.004935970 C9 C 0.330869520 0.712504580 -0.095570500 C10 C 0.390827080 0.660792950 0.183320280 C11 C 0.354251230 0.685029720 0.228222980 C12 C 0.322283310 0.628448990 0.257994380 C13 C 0.261271690 0.559307020 0.319553350 C14 C 0.437930610 0.569064140 0.118147560 C15 C 0.501127180 0.604217520 0.133580870 C16 C 0.558150330 0.565759480 0.133831500 C17 C 0.610575080 0.608116050 0.149222020 C18 C 0.411753990 0.618738230 0.070632510 C19 C 0.393616810 0.592494590 0.017935420 C20 C 0.370858400 0.647067780 -0.019629670 C21 C 0.395293370 0.582559530 0.168660750 C22 C 0.363336400 0.525892920 0.198403480 C23 C 0.326759870 0.550034390 0.243300940 H1 H 0.426254980 0.773614910 0.156476530 H2 H 0.545611550 0.785313480 0.174976850 H3 H 0.381082270 0.812051250 0.059079310 H4 H 0.350807050 0.745449940 0.239545120 H5 H 0.679571330 0.763877730 0.188987250 H6 H 0.333070180 0.820174660 -0.055061790 H7 H 0.269369040 0.679922330 0.324987350 H8 H 0.441401880 0.508297540 0.106760730 H9 H 0.561595580 0.505337580 0.122514500 H10 H 0.397066420 0.532073680 0.006616680 H11 H 0.366790870 0.465473230 0.187082300 H12 H 0.692555490 0.536442930 0.146370030 H13 H 0.346052870 0.592739580 -0.097678970 H14 H 0.282352120 0.452487530 0.282369340 O1 O 0.765124910 0.653046210 0.178978570 O2 O 0.310011600 0.726986840 -0.141561130 O3 O 0.226351760 0.542774480 0.357611340 N1 N 0.666264630 0.710808640 0.176829490 N2 N 0.342160770 0.763469650 -0.051453480 N3 N 0.282560550 0.632283010 0.304026120 N4 N 0.673257440 0.588318490 0.153877090 N5 N 0.349153910 0.640979530 -0.074406070 N6 N 0.289553670 0.509792720 0.281073670 #END data_T2_01121 loop_ _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 18.3778 _cell_length_b 47.1453 _cell_length_c 7.2064 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282165680 0.122227850 0.811398650 C2 C 0.215366040 0.122116550 0.684762250 C3 C 0.143128030 0.121461110 0.742578740 C4 C 0.089961560 0.121481180 0.605158190 C5 C -0.016494460 0.121217160 0.436769570 C6 C 0.328376040 0.096767870 0.752855760 C7 C 0.351178380 0.074789760 0.867937990 C8 C 0.393079440 0.053484930 0.787796680 C9 C 0.462078460 0.013868820 0.725127200 C10 C 0.325982130 0.148628200 0.759044760 C11 C 0.346745280 0.170261850 0.879313890 C12 C 0.386600420 0.192580180 0.804358780 C13 C 0.451819690 0.233475220 0.751257800 C14 C 0.316127540 0.123434570 0.464046030 C15 C 0.233844850 0.122773150 0.495767430 C16 C 0.180716210 0.122796700 0.358137990 C17 C 0.108483310 0.122139310 0.415723960 C18 C 0.346854920 0.097424430 0.563859690 C19 C 0.388766810 0.076125370 0.483493100 C20 C 0.411601210 0.054142980 0.598362040 C21 C 0.344461010 0.149284810 0.570048550 C22 C 0.384333570 0.171597390 0.494871190 C23 C 0.405122170 0.193238320 0.614925000 H1 H 0.267810080 0.121717580 0.958197540 H2 H 0.128860700 0.120956670 0.888544010 H3 H 0.336906450 0.074284070 1.013900160 H4 H 0.332468100 0.169754610 1.025272630 H5 H -0.016683040 0.120399670 0.728468550 H6 H 0.421457850 0.022123630 0.992465020 H7 H 0.412047810 0.223173740 1.016375690 H8 H 0.330478450 0.123944300 0.317244060 H9 H 0.194991090 0.123306490 0.212178300 H10 H 0.403037200 0.076633930 0.337530370 H11 H 0.398599050 0.172104300 0.348904980 H12 H 0.037037440 0.122308490 0.179031750 H13 H 0.475179990 0.024032600 0.443029010 H14 H 0.465769700 0.225082250 0.466939320 O1 O -0.080397120 0.120889720 0.396085590 O2 O 0.495079210 -0.008187480 0.742832120 O3 O 0.482710790 0.255879510 0.774232190 N1 N 0.014386280 0.120938210 0.613595830 N2 N 0.424208350 0.029010020 0.860528270 N3 N 0.415425850 0.217063930 0.882905850 N4 N 0.043318770 0.121966300 0.317684380 N5 N 0.453140480 0.030037980 0.564616440 N6 N 0.444358040 0.218091970 0.586993770 #END data_T2_01122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.94 _cell_length_b 16.8333 _cell_length_c 13.4184 _cell_angle_alpha 90.0 _cell_angle_beta 57.0343 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198714820 0.133097020 0.033034800 C2 C 0.225219940 0.218355830 0.052233780 C3 C 0.301169070 0.272340230 -0.036563960 C4 C 0.313343820 0.347392900 -0.000678130 C5 C 0.363681750 0.476712270 0.011114930 C6 C 0.234595440 0.079858460 0.101914640 C7 C 0.318445340 0.017363790 0.054898170 C8 C 0.338509090 -0.024091950 0.132578820 C9 C 0.403391600 -0.109795390 0.221504650 C10 C 0.058693700 0.126693840 0.096669640 C11 C -0.005362800 0.103612370 0.045232080 C12 C -0.133239370 0.101586170 0.118486830 C13 C -0.341394040 0.088658190 0.199243010 C14 C 0.085209030 0.170556300 0.254887610 C15 C 0.163461160 0.238737340 0.172944190 C16 C 0.175543660 0.313799120 0.208976990 C17 C 0.251441430 0.367821840 0.120312880 C18 C 0.172836450 0.100240100 0.222625790 C19 C 0.192818690 0.058823270 0.300441620 C20 C 0.276606880 -0.003663030 0.253570080 C21 C -0.003065480 0.147075570 0.217380870 C22 C -0.130988560 0.145071490 0.290774190 C23 C -0.195141700 0.122015040 0.239477590 H1 H 0.246688030 0.117267990 -0.060727110 H2 H 0.348854030 0.256597530 -0.129788150 H3 H 0.366137740 0.001624780 -0.038327880 H4 H 0.042338550 0.087877420 -0.047996120 H5 H 0.434715560 0.419633710 -0.153121270 H6 H 0.471060260 -0.117320540 0.039493410 H7 H -0.210780220 0.064382900 0.019105440 H8 H 0.037240900 0.186389710 0.348647590 H9 H 0.127835160 0.329538590 0.302203920 H10 H 0.145117530 0.074566340 0.393666760 H11 H -0.178680810 0.160818250 0.383997490 H12 H 0.255173620 0.478886100 0.197802060 H13 H 0.291516600 -0.058069680 0.390417600 H14 H -0.390322180 0.123633660 0.370029630 O1 O 0.408571970 0.542485990 -0.015780050 O2 O 0.456296820 -0.162773730 0.237209640 O3 O -0.439252610 0.075891700 0.210427260 N1 N 0.380165340 0.414084100 -0.064298580 N2 N 0.414175030 -0.088168100 0.115867100 N3 N -0.223603350 0.081769790 0.096805000 N4 N 0.283468790 0.445995730 0.124699100 N5 N 0.317479090 -0.056256200 0.304864730 N6 N -0.320299690 0.113681770 0.285802820 #END data_T2_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 7.0835 _cell_length_b 30.5964 _cell_length_c 43.1714 _cell_angle_alpha 90.0 _cell_angle_beta 73.8459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274089570 0.935777700 0.913608180 C2 C 0.416979370 0.938566670 0.879801010 C3 C 0.370172050 0.931786850 0.850925070 C4 C 0.521753350 0.935861030 0.822572320 C5 C 0.714910320 0.938632270 0.770013690 C6 C 0.360757590 0.902111540 0.932004370 C7 C 0.266674750 0.864666270 0.947031100 C8 C 0.370964850 0.838072210 0.962593330 C9 C 0.476829940 0.784249560 0.991083560 C10 C 0.285885590 0.979872200 0.929665810 C11 C 0.128862210 1.007819190 0.942714010 C12 C 0.170198550 1.046634270 0.956294430 C13 C 0.159879680 1.113531150 0.981125270 C14 C 0.627037490 0.955097070 0.914552240 C15 C 0.609018550 0.949078390 0.880314730 C16 C 0.760805490 0.953169080 0.851969960 C17 C 0.714238990 0.946397200 0.823087220 C18 C 0.552798110 0.912623260 0.932518070 C19 C 0.657312420 0.886048730 0.948075930 C20 C 0.563451050 0.848608270 0.963108220 C21 C 0.477926190 0.990383990 0.930179500 C22 C 0.519497720 1.029201420 0.943758870 C23 C 0.362683730 1.057170450 0.956809350 H1 H 0.124926800 0.927612360 0.913208120 H2 H 0.221851260 0.923672620 0.850530100 H3 H 0.118359650 0.856550100 0.946634050 H4 H -0.019446390 0.999700600 0.942314610 H5 H 0.413428600 0.923928540 0.781440620 H6 H 0.195457690 0.782593300 0.983833430 H7 H -0.094695450 1.084051040 0.974708310 H8 H 0.776204970 0.963261530 0.914950190 H9 H 0.909112070 0.961291470 0.852368250 H10 H 0.805624560 0.894169190 0.948472200 H11 H 0.667816510 1.037319380 0.944152930 H12 H 0.971715870 0.954487690 0.782933970 H13 H 0.753743660 0.813152720 0.985327510 H14 H 0.463591540 1.114609780 0.976202280 O1 O 0.768429560 0.937253550 0.740846920 O2 O 0.482130640 0.751622030 1.006679740 O3 O 0.101039130 1.147568120 0.994690400 N1 N 0.526588940 0.931385570 0.790308960 N2 N 0.322712760 0.799179220 0.979620370 N3 N 0.051299300 1.081150510 0.971093920 N4 N 0.827266920 0.947843950 0.791113280 N5 N 0.623391350 0.815637410 0.980424540 N6 N 0.351978020 1.097608850 0.971898100 #END data_T2_01124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.873 _cell_length_b 9.1365 _cell_length_c 20.5196 _cell_angle_alpha 90.0 _cell_angle_beta 100.308 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192053620 0.925735080 0.812100820 C2 C 0.248007950 0.871241820 0.879829860 C3 C 0.279340720 0.727839140 0.895566930 C4 C 0.329389060 0.700363180 0.960283670 C5 C 0.413570780 0.599027000 1.058348090 C6 C 0.089906690 0.998527310 0.823696480 C7 C -0.011737550 0.962165570 0.792228720 C8 C -0.094691100 1.041766600 0.809725700 C9 C -0.255960550 1.138052760 0.820637690 C10 C 0.261026270 1.048524150 0.792351710 C11 C 0.303301950 1.054172220 0.734541640 C12 C 0.364309750 1.175784860 0.725692860 C13 C 0.468738930 1.349603060 0.687983550 C14 C 0.225349250 1.132040060 0.899225330 C15 C 0.266124120 0.983492770 0.927234300 C16 C 0.316191490 0.956172250 0.991994000 C17 C 0.347547410 0.812875070 1.007798330 C18 C 0.108022840 1.110778860 0.871101270 C19 C 0.025113710 1.190500880 0.888656890 C20 C -0.076533010 1.154278620 0.857240530 C21 C 0.279142610 1.160775800 0.839756530 C22 C 0.340152770 1.282506300 0.830969270 C23 C 0.382468080 1.288296560 0.773207370 H1 H 0.177982680 0.838541510 0.775281400 H2 H 0.265355480 0.641154970 0.858951810 H3 H -0.025723810 0.875473850 0.755617340 H4 H 0.289314080 0.967471740 0.697934550 H5 H 0.369927810 0.472185670 0.972314830 H6 H -0.243028600 0.965675080 0.754685350 H7 H 0.420447370 1.159325420 0.633251910 H8 H 0.239421520 1.219226700 0.936048100 H9 H 0.330189230 1.042872180 1.028600880 H10 H 0.039110390 1.277193430 0.925267440 H11 H 0.354147370 1.369190590 0.867584020 H12 H 0.422594380 0.798515870 1.110126900 H13 H -0.190362610 1.292007810 0.892496340 H14 H 0.473112040 1.485657410 0.771063390 O1 O 0.455045150 0.511999620 1.099382900 O2 O -0.350031160 1.160177240 0.813535210 O3 O 0.521409670 1.414512780 0.654045360 N1 N 0.369966070 0.572910490 0.992116220 N2 N -0.203385960 1.034499550 0.788555710 N3 N 0.417189020 1.215658060 0.674959520 N4 N 0.398330880 0.748663150 1.066337910 N5 N -0.175021300 1.210251670 0.862777740 N6 N 0.445553980 1.391410450 0.749181550 #END data_T2_01125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 20.7847 _cell_length_b 11.2643 _cell_length_c 15.6799 _cell_angle_alpha 90.0 _cell_angle_beta 135.2902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141275870 0.706916420 0.127030250 C2 C 0.229256050 0.668523690 0.164913240 C3 C 0.263244600 0.715338690 0.121151440 C4 C 0.344783610 0.668190900 0.167263550 C5 C 0.474507020 0.622180960 0.213110780 C6 C 0.083217250 0.594734180 0.081879720 C7 C -0.005619160 0.579479740 -0.031727250 C8 C -0.046932900 0.470254230 -0.055466740 C9 C -0.143938280 0.309690560 -0.138523630 C10 C 0.169200530 0.743185370 0.243670580 C11 C 0.152696050 0.852770210 0.266122500 C12 C 0.183738310 0.868417510 0.378476830 C13 C 0.220277360 0.938319560 0.546596040 C14 C 0.225859810 0.539748290 0.286950720 C15 C 0.275278160 0.577567390 0.251926200 C16 C 0.356859870 0.530321440 0.298147320 C17 C 0.390912790 0.577023200 0.254478820 C18 C 0.129239630 0.503777170 0.168893080 C19 C 0.087997230 0.394460560 0.145270520 C20 C -0.000803770 0.379086080 0.031748450 C21 C 0.215223030 0.652228440 0.330684150 C22 C 0.246311760 0.667751890 0.443119070 C23 C 0.229867370 0.777250030 0.465691970 H1 H 0.105530240 0.777565350 0.059442790 H2 H 0.227701880 0.785592590 0.053958760 H3 H -0.041159620 0.649730110 -0.098923670 H4 H 0.117157920 0.923016270 0.198921370 H5 H 0.383026800 0.754491670 0.086115400 H6 H -0.183164590 0.468410610 -0.235801990 H7 H 0.150292560 1.043921760 0.391427280 H8 H 0.261608930 0.469097860 0.354536640 H9 H 0.392404220 0.460082800 0.365356450 H10 H 0.123543760 0.324218420 0.212475940 H11 H 0.281860250 0.597505050 0.510319630 H12 H 0.516820270 0.490067900 0.339075210 H13 H -0.049372300 0.203987120 0.017158350 H14 H 0.284084380 0.779496890 0.644386260 O1 O 0.533407690 0.621945790 0.214347870 O2 O -0.210250850 0.246202450 -0.208463560 O3 O 0.227732760 1.002101380 0.615363710 N1 N 0.396685350 0.693561150 0.144122900 N2 N -0.132917380 0.425958730 -0.157000430 N3 N 0.178966570 0.964267840 0.429682960 N4 N 0.468742800 0.551149900 0.280360210 N5 N -0.060859770 0.283547060 -0.020763440 N6 N 0.251024380 0.821856290 0.565920350 #END data_T2_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 11.7123 _cell_length_b 12.0022 _cell_length_c 23.76 _cell_angle_alpha 90.0 _cell_angle_beta 65.3862 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.888686460 0.057355130 0.287379680 C2 C 0.808687750 0.151833960 0.327924480 C3 C 0.848352040 0.260776500 0.329091380 C4 C 0.760939240 0.334706770 0.369375610 C5 C 0.655096780 0.486441010 0.426657320 C6 C 0.884564190 -0.036682470 0.331642830 C7 C 0.988046020 -0.086284760 0.335944100 C8 C 0.964461920 -0.170941230 0.379358270 C9 C 0.976417700 -0.311887460 0.442407880 C10 C 0.818190110 0.014287550 0.250147920 C11 C 0.865844010 0.007586400 0.185925010 C12 C 0.786416210 -0.034148590 0.160798660 C13 C 0.695304570 -0.095873180 0.097350880 C14 C 0.662592220 -0.004978050 0.356961450 C15 C 0.685669670 0.117918220 0.365783920 C16 C 0.598116810 0.191787640 0.406102580 C17 C 0.637635130 0.300712250 0.407323050 C18 C 0.761545370 -0.070598400 0.369502590 C19 C 0.737808100 -0.155274110 0.412956170 C20 C 0.841157660 -0.204935860 0.417305920 C21 C 0.695171120 -0.019628300 0.288007640 C22 C 0.615607600 -0.061402710 0.262936700 C23 C 0.663112370 -0.068143060 0.198745980 H1 H 0.984239350 0.083702080 0.257973800 H2 H 0.943358160 0.286966440 0.299846690 H3 H 1.083051930 -0.060089200 0.306702900 H4 H 0.960849940 0.033788220 0.156687910 H5 H 0.844098110 0.496849100 0.362795730 H6 H 1.138268660 -0.234030160 0.377210790 H7 H 0.880901710 -0.036242170 0.061316340 H8 H 0.567038210 -0.031318630 0.386369700 H9 H 0.503106850 0.165591550 0.435336340 H10 H 0.642797970 -0.181464760 0.442193340 H11 H 0.520597540 -0.087587710 0.292178080 H12 H 0.486465780 0.398251280 0.472858950 H13 H 0.780636610 -0.332630270 0.487273300 H14 H 0.523270030 -0.134842360 0.171379680 O1 O 0.630693180 0.579620130 0.447812170 O2 O 1.017067010 -0.380350310 0.466740110 O3 O 0.679028170 -0.120554890 0.051834880 N1 N 0.768716040 0.446872280 0.382002560 N2 N 1.043878210 -0.236771070 0.395492520 N3 N 0.803155520 -0.051796600 0.100011700 N4 N 0.576105120 0.393770070 0.441279470 N5 N 0.851267220 -0.289872890 0.454769780 N6 N 0.610544250 -0.104898410 0.159288870 #END data_T2_01127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.9933 _cell_length_b 16.7807 _cell_length_c 24.9072 _cell_angle_alpha 90.0 _cell_angle_beta 67.3349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258445280 0.560676990 0.119042420 C2 C 0.279115380 0.502723190 0.159724100 C3 C 0.333933110 0.518288550 0.190402470 C4 C 0.344258180 0.457455630 0.225298210 C5 C 0.382757810 0.378529440 0.287853890 C6 C 0.286849520 0.518363740 0.060284540 C7 C 0.348183620 0.547078290 0.007327850 C8 C 0.365016450 0.499400700 -0.041429130 C9 C 0.415515270 0.444760330 -0.133254380 C10 C 0.155206170 0.568003810 0.142249190 C11 C 0.105848250 0.638453250 0.158234290 C12 C 0.011963610 0.632519990 0.178440300 C13 C -0.141876680 0.654921560 0.213895580 C14 C 0.179255460 0.424761850 0.126538130 C15 C 0.236028000 0.428771690 0.163802490 C16 C 0.246287770 0.367861290 0.198698520 C17 C 0.301070620 0.383332210 0.229386120 C18 C 0.243762010 0.444411720 0.064362900 C19 C 0.260537410 0.396649400 0.015624070 C20 C 0.321829030 0.425277040 -0.037341340 C21 C 0.112118520 0.494051760 0.146327640 C22 C 0.018202660 0.488025170 0.166530350 C23 C -0.031223930 0.558396750 0.182528190 H1 H 0.291914950 0.618117190 0.115875370 H2 H 0.367201000 0.575405940 0.187254710 H3 H 0.381457050 0.604192830 0.004180590 H4 H 0.139128340 0.695564460 0.155087400 H5 H 0.431536960 0.495673170 0.267978570 H6 H 0.461519210 0.556311560 -0.117547880 H7 H -0.048765160 0.748707980 0.200278280 H8 H 0.145789540 0.367319430 0.129706810 H9 H 0.213002320 0.310751790 0.201850620 H10 H 0.227257420 0.339537100 0.018776640 H11 H -0.015070690 0.430909470 0.169682960 H12 H 0.306275560 0.280684860 0.279835160 H13 H 0.336256540 0.341323890 -0.105691910 H14 H -0.174026550 0.533719710 0.212133660 O1 O 0.415943150 0.355410500 0.321270600 O2 O 0.455314290 0.435059360 -0.185093780 O3 O -0.214908350 0.687757280 0.232356050 N1 N 0.392932850 0.452831130 0.260952000 N2 N 0.420987770 0.509546100 -0.099662710 N3 N -0.056320740 0.689512690 0.197608400 N4 N 0.325470350 0.337044440 0.267337640 N5 N 0.353525730 0.393759100 -0.093277080 N6 N -0.123783060 0.573725680 0.203994170 #END data_T2_01128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 31.2846 _cell_length_b 9.8649 _cell_length_c 12.5535 _cell_angle_alpha 94.2507 _cell_angle_beta 132.9993 _cell_angle_gamma 57.3375 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176964370 0.842412900 0.348552170 C2 C 0.205322700 0.850057720 0.505478190 C3 C 0.165555790 1.003431620 0.512219430 C4 C 0.201363180 0.982211340 0.667762400 C5 C 0.234461800 1.019289850 0.889877810 C6 C 0.242332080 0.774617140 0.376193620 C7 C 0.233695580 0.864554350 0.274210450 C8 C 0.300638550 0.779870220 0.320998270 C9 C 0.391192550 0.699816460 0.342389800 C10 C 0.175182580 0.690096390 0.345000720 C11 C 0.110076400 0.708982540 0.216820620 C12 C 0.120534030 0.553236620 0.237411110 C13 C 0.106838450 0.342034170 0.210458220 C14 C 0.311423420 0.531730940 0.613263980 C15 C 0.278481990 0.681015170 0.649507970 C16 C 0.314371520 0.659576800 0.805195450 C17 C 0.274692530 0.812775830 0.812127050 C18 C 0.315491880 0.605573640 0.520224400 C19 C 0.382512880 0.520696060 0.567189740 C20 C 0.373968170 0.610434500 0.465363310 C21 C 0.248342390 0.521052720 0.489031620 C22 C 0.258892950 0.365126210 0.509798220 C23 C 0.193863200 0.383801400 0.381775400 H1 H 0.120138670 0.973718380 0.236681210 H2 H 0.109050960 1.133975950 0.400977040 H3 H 0.177192200 0.995105590 0.162974840 H4 H 0.053574780 0.839541960 0.105592690 H5 H 0.128940890 1.236932570 0.645961150 H6 H 0.272426350 0.944444800 0.144725320 H7 H 0.012099060 0.616912980 0.023965420 H8 H 0.368249650 0.400431270 0.725141370 H9 H 0.370869710 0.529015590 0.916424540 H10 H 0.439012490 0.390141620 0.678425470 H11 H 0.315394540 0.234579520 0.621041470 H12 H 0.341626040 0.745500510 1.064677920 H13 H 0.485111470 0.453010560 0.563440070 H14 H 0.224784810 0.125479670 0.442680920 O1 O 0.232492480 1.086549500 0.972675880 O2 O 0.420949060 0.702375210 0.314325350 O3 O 0.079024610 0.272191930 0.155725700 N1 N 0.178582700 1.103891860 0.718366030 N2 N 0.312799540 0.830315510 0.249530030 N3 N 0.069300850 0.523935940 0.136551110 N4 N 0.293129010 0.839219910 0.943875150 N5 N 0.427346060 0.565644020 0.475039810 N6 N 0.183847340 0.259264040 0.362061030 #END data_T2_01129 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 13.5149 _cell_length_b 7.5416 _cell_length_c 27.7808 _cell_angle_alpha 90.0 _cell_angle_beta 94.0598 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372044300 0.829959190 0.651204260 C2 C 0.471952970 0.871255380 0.631071430 C3 C 0.555605190 0.763145060 0.634789330 C4 C 0.639701690 0.824723280 0.613959660 C5 C 0.794730450 0.864302100 0.586241870 C6 C 0.350038340 0.985020870 0.684298820 C7 C 0.331166660 0.972598880 0.732787310 C8 C 0.312706060 1.129884770 0.756734950 C9 C 0.278451160 1.346083050 0.811651070 C10 C 0.294644150 0.840053230 0.608367860 C11 C 0.229223790 0.705712110 0.592998570 C12 C 0.164210350 0.741043200 0.553071110 C13 C 0.044042370 0.732160040 0.490098300 C14 C 0.372790520 1.131872240 0.607525640 C15 C 0.472358800 1.035526580 0.607305830 C16 C 0.556430940 1.097294490 0.586446940 C17 C 0.640108490 0.989376300 0.590138790 C18 C 0.350444260 1.149293230 0.660533120 C19 C 0.331992620 1.306751750 0.684444380 C20 C 0.313112980 1.294538400 0.732914160 C21 C 0.295050060 1.004325550 0.584602080 C22 C 0.230049720 1.039863300 0.544656010 C23 C 0.164617080 0.905695860 0.529250270 H1 H 0.371732470 0.702362550 0.669664080 H2 H 0.555283400 0.636271150 0.653140410 H3 H 0.330852440 0.845726690 0.751139540 H4 H 0.228918270 0.578842100 0.611352320 H5 H 0.758454350 0.635373860 0.624430080 H6 H 0.285789260 1.076443220 0.830791320 H7 H 0.071211730 0.514388830 0.536406420 H8 H 0.373109210 1.259468590 0.589065940 H9 H 0.556736610 1.224156400 0.568089150 H10 H 0.332305700 1.433615380 0.666087740 H11 H 0.230371180 1.166729710 0.526301030 H12 H 0.759634480 1.112935060 0.555339870 H13 H 0.286967030 1.554004870 0.761701090 H14 H 0.072390360 0.991951780 0.467316810 O1 O 0.880230040 0.840695360 0.577512390 O2 O 0.259403940 1.420008530 0.848552470 O3 O -0.022418720 0.681780750 0.461894760 N1 N 0.733737000 0.752446080 0.611037580 N2 N 0.291626870 1.165019020 0.804066830 N3 N 0.090894240 0.639303890 0.528714250 N4 N 0.734372370 1.009647330 0.573827440 N5 N 0.292262870 1.422220590 0.766856810 N6 N 0.091530120 0.896505440 0.491504070 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.508 _cell_length_b 10.1561 _cell_length_c 13.741 _cell_angle_alpha 90.0 _cell_angle_beta 94.6585 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363024130 0.496485750 0.679932390 C2 C 0.368988920 0.347224810 0.687061130 C3 C 0.375765240 0.274886590 0.772942410 C4 C 0.380439470 0.139331680 0.763914280 C5 C 0.389993540 -0.083254720 0.788691710 C6 C 0.397204970 0.546673110 0.616193030 C7 C 0.427717640 0.642071430 0.642474740 C8 C 0.456129270 0.674297660 0.573828890 C9 C 0.509485610 0.761365280 0.488579100 C10 C 0.320308320 0.518676440 0.621051720 C11 C 0.286157210 0.590487240 0.651434830 C12 C 0.249888690 0.599110360 0.586895990 C13 C 0.183871240 0.642609310 0.509228140 C14 C 0.359274400 0.384054890 0.511049070 C15 C 0.366948650 0.286051280 0.595171460 C16 C 0.371615100 0.150451170 0.586026690 C17 C 0.378394430 0.078015880 0.671811000 C18 C 0.395164750 0.485499150 0.524302800 C19 C 0.423567470 0.517634450 0.455557160 C20 C 0.454084370 0.612981740 0.481725420 C21 C 0.318268030 0.457502350 0.529161440 C22 C 0.282007150 0.466051090 0.464518250 C23 C 0.247843630 0.537794740 0.494792880 H1 H 0.364609490 0.543998130 0.751308460 H2 H 0.377336660 0.322136890 0.843907290 H3 H 0.429291320 0.689314640 0.713442370 H4 H 0.287733630 0.637722530 0.722405620 H5 H 0.390521060 0.049903440 0.905934810 H6 H 0.499913410 0.823164740 0.631177340 H7 H 0.201814310 0.714413140 0.650092500 H8 H 0.357690260 0.336534960 0.439675850 H9 H 0.370035070 0.103210930 0.515057520 H10 H 0.421989660 0.470387320 0.384590660 H11 H 0.280432180 0.418796530 0.393554580 H12 H 0.384589740 -0.127937700 0.638797730 H13 H 0.493981710 0.645326150 0.364039160 H14 H 0.195883320 0.536574300 0.382954390 O1 O 0.395834160 -0.189244050 0.827805780 O2 O 0.539510360 0.826394580 0.466925610 O3 O 0.147976220 0.683541480 0.491775170 N1 N 0.387442080 0.039846740 0.832871780 N2 N 0.489770090 0.763130830 0.575872640 N3 N 0.210938980 0.661441240 0.593553400 N4 N 0.384247550 -0.055933420 0.688999050 N5 N 0.486575790 0.667350090 0.432000060 N6 N 0.207744530 0.565660390 0.449680670 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.3623 _cell_length_b 15.9868 _cell_length_c 12.3853 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192658710 0.613720010 0.984455910 C2 C 0.077183940 0.583527250 0.963241590 C3 C 0.040441300 0.501571920 0.972809860 C4 C -0.068048800 0.486818550 0.949840090 C5 C -0.236954950 0.430242350 0.921630110 C6 C 0.229798710 0.656938680 0.880687090 C7 C 0.321407750 0.636719130 0.820810810 C8 C 0.341301240 0.683722060 0.728390170 C9 C 0.409335900 0.741123610 0.572021070 C10 C 0.183717160 0.682481010 1.069877560 C11 C 0.236543280 0.683721460 1.169097840 C12 C 0.217637340 0.752184790 1.235815090 C13 C 0.214058800 0.849191030 1.373151400 C14 C 0.065033270 0.733312780 0.926583380 C15 C 0.007742960 0.648597920 0.931753180 C16 C -0.100811130 0.633934150 0.908758170 C17 C -0.137651290 0.552040470 0.918278520 C18 C 0.160357260 0.722009700 0.849198300 C19 C 0.180153660 0.769082630 0.756758460 C20 C 0.271698680 0.748944050 0.696828220 C21 C 0.114275600 0.747552070 1.038388920 C22 C 0.095290110 0.816084240 1.105045630 C23 C 0.148035050 0.817406590 1.204253650 H1 H 0.246594050 0.563174920 1.008913120 H2 H 0.094073630 0.451321800 0.997138710 H3 H 0.375035770 0.586464790 0.845134680 H4 H 0.290166550 0.633462250 1.193415620 H5 H -0.105107360 0.356214250 0.970266560 H6 H 0.486579450 0.640832370 0.650205150 H7 H 0.307781600 0.739754520 1.383639920 H8 H 0.011092940 0.783853990 0.902123750 H9 H -0.154439150 0.684192920 0.884449560 H10 H 0.126521440 0.819337280 0.732444920 H11 H 0.041653490 0.866334310 1.080725660 H12 H -0.306983130 0.545384330 0.878724900 H13 H 0.284705340 0.830003880 0.558664140 H14 H 0.105907550 0.928925640 1.292097190 O1 O -0.311012240 0.380990360 0.914766530 O2 O 0.466135990 0.754824080 0.494394540 O3 O 0.231285880 0.884745310 1.457715440 N1 N -0.130042090 0.414253390 0.951161420 N2 N 0.423404930 0.680473380 0.651771750 N3 N 0.256187400 0.773015790 1.337797910 N4 N -0.238766730 0.516135310 0.901859760 N5 N 0.314679930 0.782355000 0.602469590 N6 N 0.147462260 0.874897560 1.288496030 #END data_T2_01132 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 29.3993 _cell_length_b 29.3993 _cell_length_c 14.1802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181816760 0.138918280 0.036094540 C2 C 0.216829010 0.109151560 -0.014491080 C3 C 0.208159990 0.067660770 -0.058198870 C4 C 0.244775590 0.045724730 -0.100551200 C5 C 0.292585600 -0.003305480 -0.179294990 C6 C 0.199892140 0.145912870 0.136206960 C7 C 0.176980770 0.135334310 0.219248020 C8 C 0.199349540 0.144322520 0.303669680 C9 C 0.220863130 0.152369150 0.458884650 C10 C 0.183820530 0.185499900 -0.011787530 C11 C 0.147399830 0.208198900 -0.053220220 C12 C 0.156256680 0.250470190 -0.093309090 C13 C 0.152833600 0.319942370 -0.167894200 C14 C 0.262380620 0.173729090 0.038513060 C15 C 0.260663840 0.128092250 -0.013175130 C16 C 0.297325920 0.106188550 -0.055522150 C17 C 0.288712350 0.064709450 -0.099232260 C18 C 0.243727290 0.164853620 0.137523010 C19 C 0.266147670 0.173862420 0.221924660 C20 C 0.243286410 0.163307210 0.304988870 C21 C 0.227655700 0.204440680 -0.010471620 C22 C 0.236566240 0.246726790 -0.050543390 C23 C 0.200193320 0.269454880 -0.091990150 H1 H 0.147768960 0.124204860 0.035071520 H2 H 0.174304230 0.053036830 -0.059219870 H3 H 0.143126430 0.120707070 0.218227310 H4 H 0.113547110 0.193567810 -0.054240230 H5 H 0.222912010 -0.017348060 -0.162906680 H6 H 0.157247960 0.125176840 0.421348110 H7 H 0.094970910 0.278581390 -0.152481910 H8 H 0.296429630 0.188439730 0.039534320 H9 H 0.331178300 0.120820500 -0.054510950 H10 H 0.300001440 0.188491130 0.222936180 H11 H 0.270421650 0.261351760 -0.049530680 H12 H 0.350346580 0.037715260 -0.159081160 H13 H 0.284682190 0.180241110 0.425174360 H14 H 0.222405370 0.333645200 -0.148654560 O1 O 0.306856210 -0.035623500 -0.223144300 O2 O 0.220608690 0.151578660 0.544235440 O3 O 0.138813440 0.353061640 -0.209461270 N1 N 0.248141640 0.004802550 -0.149216250 N2 N 0.186723120 0.138112240 0.397287420 N3 N 0.128467420 0.281610130 -0.139435800 N4 N 0.316774360 0.034458210 -0.147155960 N5 N 0.255355980 0.167767650 0.399347810 N6 N 0.197100310 0.311265650 -0.137375650 #END data_T2_01133 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 26.494 _cell_length_b 26.494 _cell_length_c 16.2846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124318010 0.350362820 0.250404510 C2 C 0.094420370 0.399751390 0.251473850 C3 C 0.062434020 0.416942100 0.189717240 C4 C 0.038562460 0.463055980 0.202411100 C5 C -0.009031980 0.535544130 0.193324430 C6 C 0.179667850 0.364983360 0.262605140 C7 C 0.219380120 0.352938420 0.210203780 C8 C 0.267222470 0.369805610 0.232261590 C9 C 0.351975600 0.388311550 0.240461380 C10 C 0.108739730 0.321527650 0.327737560 C11 C 0.088793460 0.272952050 0.330099430 C12 C 0.076958900 0.253281780 0.406931800 C13 C 0.051570220 0.204355990 0.516222660 C14 C 0.138762800 0.401805070 0.382886460 C15 C 0.102279830 0.427741090 0.323557490 C16 C 0.078421130 0.473876980 0.336344880 C17 C 0.046440150 0.491110760 0.274662340 C18 C 0.187527390 0.392973300 0.334689170 C19 C 0.235367330 0.409873960 0.356832920 C20 C 0.275100300 0.397860530 0.304512850 C21 C 0.116599210 0.349517580 0.399821680 C22 C 0.104780700 0.329887290 0.476727690 C23 C 0.084836580 0.281336460 0.479182910 H1 H 0.118212550 0.328623420 0.194412810 H2 H 0.056362330 0.395321120 0.134051370 H3 H 0.213308030 0.331320820 0.154534540 H4 H 0.082721090 0.251338380 0.274426150 H5 H -0.008578610 0.481384070 0.098966750 H6 H 0.321925340 0.346587750 0.142125140 H7 H 0.046895410 0.178185220 0.394578340 H8 H 0.144866870 0.423547300 0.438875660 H9 H 0.084489030 0.495489570 0.392020490 H10 H 0.241434850 0.431489880 0.412505210 H11 H 0.110848210 0.351507090 0.532396070 H12 H 0.014269930 0.562754510 0.308524730 H13 H 0.344774420 0.427957260 0.351684060 H14 H 0.069745000 0.259555280 0.604136610 O1 O -0.037490450 0.567828040 0.168356870 O2 O 0.396605360 0.390776780 0.225047850 O3 O 0.035366390 0.169594730 0.556626050 N1 N 0.005006410 0.490720440 0.154614490 N2 N 0.314154120 0.364640150 0.194978210 N3 N 0.056911270 0.207113720 0.431119750 N4 N 0.017312000 0.534544210 0.267476740 N5 N 0.326459720 0.408464230 0.307840220 N6 N 0.069216760 0.250937750 0.543981980 #END data_T2_01134 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 17.3147 _cell_length_b 18.9431 _cell_length_c 9.8907 _cell_angle_alpha 90.0 _cell_angle_beta 59.3179 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759078020 0.752571610 0.963748740 C2 C 0.717864960 0.704617720 0.892702500 C3 C 0.725193660 0.713486790 0.746906620 C4 C 0.682652270 0.663887360 0.703312810 C5 C 0.625893140 0.597880220 0.578241030 C6 C 0.681196140 0.776984940 1.122678610 C7 C 0.657674520 0.846720710 1.170301050 C8 C 0.584283240 0.857999040 1.320173210 C9 C 0.470601990 0.904341750 1.552146370 C10 C 0.817520000 0.704970160 1.000234000 C11 C 0.908632150 0.714136330 0.944847850 C12 C 0.949903420 0.664827770 0.991674430 C13 C 1.047842910 0.599349440 1.033460530 C14 C 0.670368080 0.648545760 1.145623180 C15 C 0.669597890 0.648017140 0.991660720 C16 C 0.627011920 0.598353640 0.948200580 C17 C 0.634273000 0.607155180 0.802501000 C18 C 0.632928630 0.720384050 1.221637510 C19 C 0.559491710 0.731586310 1.371596880 C20 C 0.535903640 0.801266840 1.419361800 C21 C 0.769252560 0.648369160 1.099192820 C22 C 0.810449750 0.599002690 1.146142790 C23 C 0.901524320 0.608095700 1.090862440 H1 H 0.796567810 0.796535320 0.886880730 H2 H 0.762478860 0.757197560 0.670480380 H3 H 0.694955170 0.890431680 1.093870650 H4 H 0.945907340 0.757847740 0.868412970 H5 H 0.703560590 0.688829060 0.474656270 H6 H 0.561397170 0.969395220 1.366274650 H7 H 1.089857440 0.690167990 0.891389310 H8 H 0.632875600 0.604581240 1.222485300 H9 H 0.589742910 0.554638010 1.024626040 H10 H 0.522218230 0.687870880 1.448018340 H11 H 0.773170590 0.555287840 1.222560600 H12 H 0.563240770 0.524282550 0.762342490 H13 H 0.421078120 0.804848960 1.653963150 H14 H 0.949537070 0.525622240 1.179078520 O1 O 0.607907350 0.577093430 0.481784690 O2 O 0.421191960 0.945598260 1.652873260 O3 O 1.115289870 0.578847630 1.029126780 N1 N 0.676449580 0.656937340 0.569212820 N2 N 0.543463790 0.919374960 1.403211830 N3 N 1.037768790 0.658203910 0.959053050 N4 N 0.600877340 0.568317100 0.724152760 N5 N 0.467891070 0.830754740 1.558151600 N6 N 0.962196250 0.569583490 1.113992770 #END data_T2_01135 loop_ _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 12.6254 _cell_length_b 23.9849 _cell_length_c 31.1708 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311843170 0.499901050 0.176973790 C2 C 0.310970220 0.550892440 0.206446920 C3 C 0.385226750 0.593778610 0.206517580 C4 C 0.370371840 0.636675950 0.235948560 C5 C 0.381876250 0.715840340 0.277455410 C6 C 0.310975260 0.448915850 0.206454120 C7 C 0.385245800 0.406036180 0.206535560 C8 C 0.370395640 0.363147060 0.235973910 C9 C 0.381900810 0.283989630 0.277488700 C10 C 0.205135350 0.499899820 0.153731020 C11 C 0.190411800 0.499912980 0.109481330 C12 C 0.086547880 0.499932030 0.094578100 C13 C -0.066229860 0.499968860 0.054256770 C14 C 0.153269910 0.499905390 0.229200910 C15 C 0.224690250 0.550894720 0.234863700 C16 C 0.209721900 0.593783380 0.264321160 C17 C 0.283891260 0.636678280 0.264431400 C18 C 0.224694850 0.448918120 0.234871130 C19 C 0.209739180 0.406041070 0.264339770 C20 C 0.283915080 0.363149310 0.264456910 C21 C 0.118854790 0.499902160 0.182148010 C22 C 0.014906250 0.499917750 0.167285260 C23 C 0.000067450 0.499934340 0.123060850 H1 H 0.378862170 0.499900630 0.154902060 H2 H 0.451854150 0.593776590 0.184567390 H3 H 0.451877930 0.406036160 0.184587720 H4 H 0.257049610 0.499915090 0.087536260 H5 H 0.494672050 0.697590760 0.229864770 H6 H 0.494688380 0.302227660 0.229892120 H7 H 0.084432060 0.499969580 0.025527070 H8 H 0.086254220 0.499908550 0.251274280 H9 H 0.143079940 0.593785280 0.286264100 H10 H 0.143101860 0.406044890 0.286285030 H11 H -0.051725490 0.499923400 0.189233340 H12 H 0.243843210 0.697597580 0.312476740 H13 H 0.243858340 0.302233490 0.312503600 H14 H -0.166396980 0.499975140 0.108139100 O1 O 0.412107850 0.759556960 0.292512230 O2 O 0.412121920 0.240270480 0.292544580 O3 O -0.126720280 0.499998450 0.024125580 N1 N 0.427962210 0.684818710 0.244521710 N2 N 0.427985890 0.315005600 0.244551580 N3 N 0.044240380 0.499951870 0.053392520 N4 N 0.292872570 0.684822330 0.289014170 N5 N 0.292896610 0.315009350 0.289044270 N6 N -0.090849210 0.499955690 0.097885160 #END data_T2_01136 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 22.7494 _cell_length_b 22.7494 _cell_length_c 25.6119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451703710 0.388447700 0.101078750 C2 C 0.457269240 0.455400710 0.103532110 C3 C 0.433200030 0.495111260 0.068152660 C4 C 0.443274760 0.554549170 0.077266590 C5 C 0.446971560 0.655638930 0.074654370 C6 C 0.514515380 0.364450070 0.100670210 C7 C 0.538597630 0.327671600 0.062879080 C8 C 0.596831440 0.310599460 0.069585260 C9 C 0.689400910 0.270483010 0.062533270 C10 C 0.424860390 0.369477660 0.153181770 C11 C 0.373544630 0.336947940 0.159544970 C12 C 0.356359720 0.324130240 0.210415370 C13 C 0.309735560 0.291868940 0.284872540 C14 C 0.512448880 0.423524470 0.180253650 C15 C 0.490320730 0.474485910 0.146611300 C16 C 0.500431160 0.533933240 0.155781420 C17 C 0.476403060 0.573678770 0.120445940 C18 C 0.547567160 0.383535420 0.143749630 C19 C 0.605829440 0.366494120 0.150508730 C20 C 0.629959960 0.329729110 0.112764610 C21 C 0.457912110 0.388563050 0.196261250 C22 C 0.440776180 0.375770190 0.247174070 C23 C 0.389487930 0.343259770 0.253594650 H1 H 0.426031380 0.373625220 0.067616540 H2 H 0.407669970 0.480368560 0.034885770 H3 H 0.513069170 0.312932480 0.029609970 H4 H 0.348018200 0.322212860 0.126273170 H5 H 0.401894140 0.606801410 0.017614080 H6 H 0.623836710 0.254185390 0.006520080 H7 H 0.276250200 0.273778650 0.210068520 H8 H 0.538121580 0.438350640 0.213714360 H9 H 0.525952890 0.548670280 0.189055320 H10 H 0.631352760 0.381234640 0.183780460 H11 H 0.466301750 0.390514510 0.280443160 H12 H 0.497979830 0.662285190 0.142851770 H13 H 0.719922380 0.309667910 0.131758310 H14 H 0.372336650 0.329261360 0.335306280 O1 O 0.439865700 0.706182050 0.061289410 O2 O 0.731370230 0.243038630 0.046721630 O3 O 0.274835530 0.268780130 0.314068120 N1 N 0.426134890 0.604831460 0.050416540 N2 N 0.633739570 0.275006240 0.040035400 N3 N 0.308623860 0.293317660 0.230430050 N4 N 0.477883940 0.634713410 0.117866170 N5 N 0.685488810 0.304888470 0.107484880 N6 N 0.360373000 0.323199910 0.297879660 #END data_T2_01137 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 23.3772 _cell_length_b 23.3772 _cell_length_c 17.6655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210032890 0.283203350 0.013970950 C2 C 0.202428200 0.221847580 -0.014390940 C3 C 0.153054290 0.188956130 -0.007799220 C4 C 0.154736040 0.133835370 -0.037399800 C5 C 0.135551090 0.041801330 -0.076216010 C6 C 0.261680900 0.282194690 0.067122930 C7 C 0.262140810 0.300051250 0.142278080 C8 C 0.313668920 0.295695240 0.181250830 C9 C 0.386475540 0.297356100 0.268982120 C10 C 0.228114020 0.318541910 -0.054867390 C11 C 0.200336250 0.366946150 -0.082304870 C12 C 0.223616530 0.393141790 -0.145952420 C13 C 0.244287490 0.451186200 -0.247618670 C14 C 0.300880870 0.243676160 -0.050429090 C15 C 0.251858730 0.200340900 -0.049431100 C16 C 0.253602490 0.145208530 -0.079075560 C17 C 0.204281450 0.112278670 -0.072521450 C18 C 0.311111740 0.260687800 0.032082650 C19 C 0.362689990 0.256303090 0.071000950 C20 C 0.363214490 0.274138420 0.146129310 C21 C 0.277544860 0.297035030 -0.089907800 C22 C 0.300884930 0.323198240 -0.153581440 C23 C 0.273161840 0.371585180 -0.181074010 H1 H 0.171637360 0.299906700 0.041188310 H2 H 0.114878560 0.205570690 0.019257140 H3 H 0.223964080 0.316661660 0.169336470 H4 H 0.162158460 0.383551800 -0.055243850 H5 H 0.073831820 0.091791840 -0.020383830 H6 H 0.303555100 0.325758420 0.295643330 H7 H 0.173374800 0.466577460 -0.177309380 H8 H 0.339274940 0.226969130 -0.077646110 H9 H 0.291777740 0.128603190 -0.106142990 H10 H 0.400864310 0.239693690 0.043935540 H11 H 0.339058440 0.306584190 -0.180644010 H12 H 0.217533750 0.029268480 -0.122250900 H13 H 0.447257630 0.263236270 0.193776180 H14 H 0.317077560 0.404054790 -0.279175520 O1 O 0.111276220 -0.003070710 -0.087954130 O2 O 0.413004190 0.304235330 0.327123590 O3 O 0.242016840 0.489186380 -0.294072420 N1 N 0.114078550 0.090482270 -0.040461340 N2 N 0.328956530 0.309323560 0.255149330 N3 N 0.207198620 0.441053350 -0.187227130 N4 N 0.191472460 0.056809010 -0.095324200 N5 N 0.406350420 0.275649950 0.200286670 N6 N 0.284592530 0.407379800 -0.242090060 #END data_T2_01138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 13.5438 _cell_length_b 21.4371 _cell_length_c 14.2825 _cell_angle_alpha 90.0 _cell_angle_beta 74.071 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059121760 0.730760090 0.590992610 C2 C -0.023095140 0.697813580 0.670739310 C3 C -0.112026690 0.670089940 0.659418500 C4 C -0.177445290 0.642365630 0.741231880 C5 C -0.308465350 0.591206990 0.851573070 C6 C 0.068661150 0.796631920 0.628761270 C7 C 0.056887270 0.852022370 0.582140990 C8 C 0.068655430 0.907428500 0.628643320 C9 C 0.080098720 1.009685210 0.673808640 C10 C 0.160448440 0.697830610 0.586776760 C11 C 0.225830930 0.670122630 0.504864910 C12 C 0.314768050 0.642405900 0.516068950 C13 C 0.468630230 0.591248810 0.496090030 C14 C 0.101001140 0.730762990 0.756679570 C15 C -0.000308320 0.697815190 0.760889670 C16 C -0.065675530 0.670093140 0.842796430 C17 C -0.154605520 0.642367190 0.831591810 C18 C 0.091447970 0.796633580 0.718912270 C19 C 0.103238750 0.852025480 0.765520940 C20 C 0.091495080 0.907430220 0.719003540 C21 C 0.183235320 0.697832170 0.676927800 C22 C 0.272182110 0.670125900 0.688243840 C23 C 0.337607860 0.642407450 0.606428670 H1 H 0.041418940 0.730758310 0.520970460 H2 H -0.129615350 0.670085520 0.589790140 H3 H 0.039290680 0.852018210 0.512516260 H4 H 0.208225110 0.670119030 0.435244320 H5 H -0.308756070 0.602996050 0.705513420 H6 H 0.046985830 0.986113640 0.542764730 H7 H 0.402665110 0.603026060 0.380073300 H8 H 0.118697230 0.730763690 0.826704780 H9 H -0.048067840 0.670090880 0.912416100 H10 H 0.120838670 0.852023530 0.835144150 H11 H 0.289773070 0.670124820 0.757871210 H12 H -0.242511670 0.603000610 0.967594310 H13 H 0.113232530 0.986118640 0.804844720 H14 H 0.468910680 0.603031820 0.642153890 O1 O -0.387125220 0.562954930 0.887557270 O2 O 0.080130550 1.066154240 0.673792140 O3 O 0.547282600 0.562988220 0.460111650 N1 N -0.270480090 0.611249010 0.755460900 N2 N 0.062261220 0.969611920 0.603234890 N3 N 0.394972380 0.611296440 0.451049200 N4 N -0.234802470 0.611251440 0.896610340 N5 N 0.097938190 0.969614430 0.744384720 N6 N 0.430649570 0.611298790 0.592199060 #END data_T2_01139 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 18.4615 _cell_length_b 17.931 _cell_length_c 7.4943 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717957750 0.655267000 0.922158490 C2 C 0.643534970 0.637094880 0.843671780 C3 C 0.580946490 0.621836570 0.940540740 C4 C 0.518343010 0.606567520 0.843890020 C5 C 0.402806410 0.578374640 0.750000830 C6 C 0.770463580 0.598001690 0.843672350 C7 C 0.814623480 0.549854400 0.940542210 C8 C 0.858796460 0.501696810 0.843889180 C9 C 0.940322550 0.412817760 0.750000190 C10 C 0.739875020 0.730714940 0.843672390 C11 C 0.758285350 0.794166370 0.940541220 C12 C 0.776696030 0.857635250 0.843888880 C13 C 0.810671220 0.974773830 0.750000480 C14 C 0.717957610 0.655266940 0.577842200 C15 C 0.643535020 0.637094930 0.656328920 C16 C 0.580946420 0.621836610 0.559460430 C17 C 0.518343020 0.606567610 0.656111640 C18 C 0.770463620 0.598001620 0.656328300 C19 C 0.814623240 0.549854410 0.559457890 C20 C 0.858796500 0.501696650 0.656110380 C21 C 0.739874990 0.730714970 0.656328200 C22 C 0.758285230 0.794166230 0.559459030 C23 C 0.776696070 0.857635380 0.656110890 H1 H 0.717955530 0.655265720 1.067675750 H2 H 0.580949050 0.621844310 1.085227230 H3 H 0.814622090 0.549857860 1.085228700 H4 H 0.758279570 0.794164630 1.085227830 H5 H 0.429436430 0.584873370 1.022317850 H6 H 0.921539130 0.433311260 1.022317390 H7 H 0.802824890 0.947779020 1.022317290 H8 H 0.717955420 0.655265720 0.432324930 H9 H 0.580948520 0.621844390 0.414773940 H10 H 0.814621510 0.549857980 0.414771410 H11 H 0.758279480 0.794164470 0.414772410 H12 H 0.429436330 0.584873460 0.477683730 H13 H 0.921540580 0.433312090 0.477683030 H14 H 0.802826330 0.947778620 0.477682770 O1 O 0.339003240 0.562805770 0.750000680 O2 O 0.985353790 0.363745470 0.749999850 O3 O 0.829421060 1.039465270 0.750000170 N1 N 0.448081240 0.589429630 0.896663150 N2 N 0.908379570 0.447652970 0.896662500 N3 N 0.797358530 0.928869180 0.896662630 N4 N 0.448081290 0.589429810 0.603338230 N5 N 0.908379330 0.447652740 0.603337440 N6 N 0.797358250 0.928869170 0.603337320 #END data_T2_01140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9033 _cell_length_b 8.6453 _cell_length_c 41.517 _cell_angle_alpha 90.0 _cell_angle_beta 35.2886 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084628360 0.296528060 0.133578020 C2 C 0.147380100 0.459315780 0.126687150 C3 C 0.309132050 0.496717020 0.100474070 C4 C 0.341439190 0.652359970 0.098504480 C5 C 0.457572170 0.887996800 0.084294030 C6 C -0.096463260 0.273589270 0.196179120 C7 C -0.139793540 0.154793850 0.228416040 C8 C -0.312618650 0.154199670 0.284906940 C9 C -0.575059230 0.101486570 0.378581580 C10 C 0.045454380 0.300514580 0.107358360 C11 C 0.121509340 0.204402900 0.064895820 C12 C 0.068111220 0.226506620 0.046666100 C13 C 0.026091370 0.215691280 0.002435090 C14 C -0.145716600 0.506864580 0.176711420 C15 C 0.022049020 0.573759890 0.150156080 C16 C 0.054192200 0.729511870 0.148212960 C17 C 0.215816830 0.767070200 0.122027930 C18 C -0.221795200 0.388034160 0.219648260 C19 C -0.394735840 0.387591380 0.276155390 C20 C -0.438241500 0.268910120 0.308430590 C21 C -0.079877470 0.414959610 0.130827430 C22 C -0.133431790 0.437198990 0.112635020 C23 C -0.057510900 0.341216550 0.070189490 H1 H 0.181981310 0.207637840 0.115348620 H2 H 0.405927130 0.408325830 0.082345220 H3 H -0.042994600 0.066409220 0.210288260 H4 H 0.218312390 0.116025550 0.046769430 H5 H 0.598505860 0.680551270 0.056166150 H6 H -0.346876000 -0.039509730 0.325585790 H7 H 0.203506670 0.065073160 -0.018781270 H8 H -0.243063680 0.595761790 0.194940670 H9 H -0.042600390 0.817893800 0.166334440 H10 H -0.491524710 0.475979700 0.294277950 H11 H -0.230217450 0.525594230 0.130759230 H12 H 0.234149730 1.013258060 0.124393830 H13 H -0.711234450 0.293194770 0.393813630 H14 H -0.160852700 0.397777940 0.049447310 O1 O 0.556391130 0.986449960 0.069951230 O2 O -0.685311820 0.040687310 0.423814600 O3 O 0.037596170 0.178063880 -0.028492530 N1 N 0.485570940 0.728540030 0.076094680 N2 N -0.398718170 0.055017820 0.328107680 N3 N 0.116056950 0.152810370 0.006005520 N4 N 0.289338700 0.907726580 0.112840190 N5 N -0.594950270 0.234204940 0.364853330 N6 N -0.080175130 0.331997680 0.042751060 #END data_T2_01141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.5446 _cell_length_b 11.1347 _cell_length_c 12.7792 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406459950 0.697516480 0.880182090 C2 C 0.418022510 0.564383200 0.887751320 C3 C 0.457957790 0.515195970 0.870235430 C4 C 0.462003840 0.391411460 0.881122360 C5 C 0.485140220 0.195512430 0.888792690 C6 C 0.370170470 0.705755360 0.801107050 C7 C 0.369861180 0.775458400 0.710707430 C8 C 0.333651930 0.770598640 0.648704010 C9 C 0.282495970 0.794190160 0.521865590 C10 C 0.387514180 0.731682000 0.986272470 C11 C 0.401799040 0.823151510 1.051586280 C12 C 0.380190190 0.840056290 1.145336530 C13 C 0.355982030 0.903811000 1.305958030 C14 C 0.342596000 0.564833550 0.930735430 C15 C 0.383274030 0.492190480 0.915257520 C16 C 0.387274810 0.368346090 0.926186670 C17 C 0.427174600 0.319050870 0.908692570 C18 C 0.335421760 0.633562090 0.828613270 C19 C 0.299177520 0.628606770 0.766659270 C20 C 0.298822590 0.698237820 0.676273950 C21 C 0.352765480 0.659488660 1.013778860 C22 C 0.331115720 0.676300770 1.107537590 C23 C 0.345361000 0.767695900 1.172906730 H1 H 0.433451330 0.753588350 0.858815780 H2 H 0.484793770 0.570958090 0.849001810 H3 H 0.396698390 0.831213450 0.689469170 H4 H 0.428637620 0.878898540 1.030342280 H5 H 0.526303170 0.337263980 0.850220560 H6 H 0.340780230 0.885364450 0.514303910 H7 H 0.408063180 0.985697420 1.232141550 H8 H 0.315606110 0.508754920 0.952099610 H9 H 0.360437880 0.312597400 0.947439710 H10 H 0.272341770 0.572851190 0.787907710 H11 H 0.304281170 0.620537450 1.128780060 H12 H 0.425284150 0.127388430 0.930185240 H13 H 0.239760610 0.675491110 0.594269210 H14 H 0.307043500 0.775823420 1.312105240 O1 O 0.507533810 0.107310470 0.885416220 O2 O 0.263859700 0.827215100 0.444218940 O3 O 0.352234950 0.958984290 1.387054300 N1 N 0.496453020 0.314620740 0.869665070 N2 N 0.322919820 0.827292800 0.555445340 N3 N 0.385846760 0.921166750 1.226881470 N4 N 0.442046920 0.201587740 0.912731990 N5 N 0.268513790 0.714259170 0.598511820 N6 N 0.331440700 0.808133110 1.269948310 #END data_T2_01142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7614 _cell_length_b 19.8547 _cell_length_c 23.9576 _cell_angle_alpha 90.0 _cell_angle_beta 141.3609 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227990100 1.177059940 0.672734670 C2 C 0.218942600 1.154132430 0.604482470 C3 C 0.283792570 1.138308750 0.622799480 C4 C 0.262553550 1.118355360 0.551154240 C5 C 0.260943340 1.083344560 0.458197160 C6 C 0.182851550 1.244683710 0.639008890 C7 C 0.217350030 1.305023330 0.686360060 C8 C 0.165749060 1.361246180 0.643757700 C9 C 0.108104570 1.466814430 0.604406390 C10 C 0.177421450 1.127329530 0.665267210 C11 C 0.207362080 1.088972790 0.734688630 C12 C 0.151204930 1.046471730 0.714160550 C13 C 0.085152580 0.969833370 0.715547750 C14 C 0.074807200 1.169710080 0.512685890 C15 C 0.135595560 1.150133360 0.517399820 C16 C 0.114253690 1.130174070 0.445661710 C17 C 0.179012780 1.114346950 0.463869160 C18 C 0.099504020 1.240684700 0.551925660 C19 C 0.047809410 1.296888510 0.509220390 C20 C 0.082208110 1.357237950 0.556472360 C21 C 0.094073860 1.123330410 0.578183920 C22 C 0.037822400 1.080838180 0.557549950 C23 C 0.067664320 1.042463310 0.626875670 H1 H 0.292730150 1.180166110 0.740374380 H2 H 0.348160470 1.141392470 0.690057250 H3 H 0.281719680 1.308108490 0.753615220 H4 H 0.271733800 1.092059900 0.801940830 H5 H 0.372837940 1.096764730 0.596145070 H6 H 0.232911390 1.447830540 0.730003550 H7 H 0.211904910 0.992837980 0.831745810 H8 H 0.010068830 1.166603740 0.445043910 H9 H 0.049882520 1.127080530 0.378409960 H10 H -0.016560050 1.293796420 0.441966070 H11 H -0.026545210 1.077748310 0.490292630 H12 H 0.130535570 1.085138770 0.342982520 H13 H -0.009391680 1.436204720 0.476841640 H14 H -0.030398070 0.981213110 0.578583490 O1 O 0.283121030 1.065117030 0.430964020 O2 O 0.099333920 1.526216630 0.606782210 O3 O 0.071746480 0.928609210 0.740410910 N1 N 0.310453750 1.099403850 0.545696960 N2 N 0.179571630 1.427788130 0.670901340 N3 N 0.159916460 1.002212730 0.766075100 N4 N 0.179956330 1.093142360 0.409350650 N5 N 0.049074280 1.421526820 0.534554750 N6 N 0.029418980 0.995951210 0.629728450 #END data_T2_01143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.471 _cell_length_b 16.1895 _cell_length_c 22.4859 _cell_angle_alpha 90.0 _cell_angle_beta 135.8041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.581999310 0.997005150 0.278666380 C2 C 0.433418740 0.937556230 0.222358750 C3 C 0.432699530 0.859436510 0.196261170 C4 C 0.284372500 0.814712840 0.144921220 C5 C 0.075047340 0.717591840 0.061170330 C6 C 0.521838210 1.077318400 0.227912480 C7 C 0.595471050 1.116742570 0.206474070 C8 C 0.521521340 1.189592320 0.159803560 C9 C 0.449478120 1.309457140 0.084683210 C10 C 0.611183070 1.016788520 0.355046430 C11 C 0.759918430 1.005284720 0.440504850 C12 C 0.761085080 1.027186950 0.500755710 C13 C 0.827672040 1.053019030 0.622967690 C14 C 0.319413820 1.056447790 0.233783940 C15 C 0.290545890 0.969899150 0.197938300 C16 C 0.142076910 0.925226130 0.146586570 C17 C 0.141167500 0.847130900 0.120444010 C18 C 0.378964330 1.109661530 0.203491740 C19 C 0.304845190 1.182532730 0.156798870 C20 C 0.378315850 1.222010530 0.135326070 C21 C 0.468309130 1.049131580 0.330625750 C22 C 0.469294190 1.071074640 0.390829820 C23 C 0.617880460 1.059604950 0.476278610 H1 H 0.692971580 0.971881050 0.297632740 H2 H 0.543050940 0.834458800 0.215130350 H3 H 0.705814770 1.091761720 0.225337340 H4 H 0.870253340 0.980300430 0.459361140 H5 H 0.314468150 0.696700340 0.113150860 H6 H 0.657270810 1.238558740 0.134684780 H7 H 1.003486380 1.003771320 0.627474280 H8 H 0.208435040 1.081567890 0.214813390 H9 H 0.031743960 0.950205280 0.127735280 H10 H 0.194504720 1.207508850 0.137941770 H11 H 0.358944910 1.096047770 0.371965680 H12 H -0.100885190 0.790725860 0.042156720 H13 H 0.241919460 1.332585740 0.063691970 H14 H 0.588133800 1.097798600 0.556480150 O1 O -0.001007640 0.655007200 0.021679060 O2 O 0.449252680 1.366707420 0.049971480 O3 O 0.903975510 1.058319740 0.697214950 N1 N 0.240871370 0.736680660 0.108318740 N2 N 0.561509760 1.243521200 0.128450550 N3 N 0.885368390 1.023929790 0.589397070 N4 N 0.017173720 0.787320280 0.070083420 N5 N 0.337811350 1.294160640 0.090214680 N6 N 0.661669950 1.074569180 0.551161400 #END data_T2_01144 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 16.2924 _cell_length_b 7.343 _cell_length_c 30.6665 _cell_angle_alpha 90.0 _cell_angle_beta 38.5559 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.550380690 0.960639680 0.860217860 C2 C 0.436329900 1.096336970 0.905126910 C3 C 0.303625580 1.055690420 0.966092280 C4 C 0.214617450 1.198946370 0.999514030 C5 C 0.031253830 1.383046650 1.073218780 C6 C 0.623186460 0.974808210 0.786433190 C7 C 0.647624440 0.831951520 0.747572200 C8 C 0.715805600 0.872975680 0.681143850 C9 C 0.822550090 0.868399410 0.570573430 C10 C 0.644834890 1.034520810 0.855572910 C11 C 0.687432100 0.941901800 0.874874410 C12 C 0.773766220 1.033180120 0.866628600 C13 C 0.914007290 1.121357080 0.863443010 C14 C 0.628180190 1.287826020 0.811195500 C15 C 0.478660940 1.274359320 0.878453710 C16 C 0.389732210 1.417811710 0.911835580 C17 C 0.257046840 1.377382610 0.972778870 C18 C 0.665517670 1.152831680 0.759759790 C19 C 0.733731720 1.194076730 0.693315050 C20 C 0.758235010 1.051412220 0.654408530 C21 C 0.687166100 1.212544480 0.828899580 C22 C 0.773538980 1.304024890 0.820617440 C23 C 0.816195610 1.211615970 0.839893480 H1 H 0.517496130 0.822363680 0.880937480 H2 H 0.270941410 0.918201880 0.986692620 H3 H 0.614931480 0.694465380 0.768174410 H4 H 0.654729120 0.804418140 0.895478610 H5 H 0.016876180 1.102408410 1.091921130 H6 H 0.741321590 0.631244130 0.631745500 H7 H 0.825018890 0.862842760 0.899881910 H8 H 0.661056210 1.426105290 0.790478730 H9 H 0.422432400 1.555299980 0.891236460 H10 H 0.766423340 1.331567340 0.672717750 H11 H 0.806221170 1.441517840 0.800021720 H12 H 0.139938490 1.619946580 1.014378290 H13 H 0.864386920 1.148781380 0.554201570 H14 H 0.948083580 1.380379820 0.822337580 O1 O -0.081720980 1.435443940 1.121303050 O2 O 0.869803930 0.816597190 0.516889730 O3 O 0.979719480 1.120794630 0.869077260 N1 N 0.078285970 1.206501600 1.059981690 N2 N 0.755905490 0.765786230 0.629543700 N3 N 0.834226480 0.982397780 0.880332750 N4 N 0.144564160 1.485233350 1.018219220 N5 N 0.822183010 1.044518270 0.587781300 N6 N 0.900504150 1.261130150 0.838570420 #END data_T2_01145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.4213 _cell_length_b 11.3216 _cell_length_c 23.8953 _cell_angle_alpha 90.0 _cell_angle_beta 117.3035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.024834380 0.930226370 0.586113050 C2 C 0.044109640 1.006633060 0.644835760 C3 C 0.037584850 1.128713600 0.645700740 C4 C 0.058057140 1.182101720 0.704218170 C5 C 0.084067360 1.310636480 0.787051010 C6 C 0.085301590 0.862631050 0.596012670 C7 C 0.113428470 0.863609840 0.555818600 C8 C 0.168554820 0.795858830 0.573265640 C9 C 0.258511360 0.700819590 0.580297230 C10 C -0.022077350 0.837800460 0.587625570 C11 C -0.084247640 0.817934180 0.540391120 C12 C -0.119441660 0.729341690 0.550798250 C13 C -0.196180490 0.595842400 0.544839000 C14 C 0.072855510 0.807963360 0.688675420 C15 C 0.070237930 0.940109430 0.700639990 C16 C 0.090733320 0.993395940 0.759214060 C17 C 0.084246150 1.115423480 0.760152160 C18 C 0.111430150 0.796107080 0.651817280 C19 C 0.166577500 0.728290970 0.669333180 C20 C 0.194744060 0.729180510 0.629199760 C21 C 0.004051130 0.771276450 0.643430240 C22 C -0.031098770 0.682616020 0.653905040 C23 C -0.093252740 0.662663520 0.606732100 H1 H 0.004540210 0.981901530 0.542768640 H2 H 0.017399800 1.180083280 0.602600260 H3 H 0.093246500 0.914986670 0.512720530 H4 H -0.104425880 0.869319200 0.497295760 H5 H 0.043110460 1.370022910 0.693289190 H6 H 0.202810360 0.811724530 0.504002310 H7 H -0.213459070 0.715642900 0.471548920 H8 H 0.093151300 0.756295060 0.732022140 H9 H 0.110906470 0.942012780 0.802309980 H10 H 0.186753670 0.676914780 0.712431450 H11 H -0.010918690 0.631247500 0.697005970 H12 H 0.119069410 1.176628970 0.855520670 H13 H 0.278768880 0.618328140 0.666233060 H14 H -0.137499560 0.522247070 0.633779920 O1 O 0.091199690 1.400028480 0.817349790 O2 O 0.300950320 0.666729280 0.568730280 O3 O -0.245793210 0.540544470 0.526108790 N1 N 0.058545780 1.299278490 0.721863150 N2 N 0.207932220 0.777067390 0.544811480 N3 N -0.181430880 0.687169770 0.514446730 N4 N 0.099455070 1.195121650 0.809236490 N5 N 0.248841850 0.672911080 0.632185050 N6 N -0.140521400 0.583013290 0.601820350 #END data_T2_01146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3219 _cell_length_b 30.3001 _cell_length_c 9.5673 _cell_angle_alpha 90.0 _cell_angle_beta 112.078 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717028990 0.382030060 0.735705230 C2 C 0.836074760 0.402612430 0.826923560 C3 C 0.868706430 0.421263330 0.969826590 C4 C 0.981542180 0.438312270 1.034121140 C5 C 1.154773550 0.470487260 1.187099160 C6 C 0.670452550 0.406653700 0.585124630 C7 C 0.563791100 0.428709790 0.524667170 C8 C 0.537300710 0.449159540 0.385550530 C9 C 0.453398080 0.487604280 0.163127530 C10 C 0.742128700 0.334858650 0.699401000 C11 C 0.695774020 0.296546200 0.735086910 C12 C 0.729612490 0.256613330 0.692149470 C13 C 0.757057940 0.183616590 0.647241520 C14 C 0.859702930 0.379164960 0.595804310 C15 C 0.913703660 0.401053460 0.750803140 C16 C 1.026614170 0.418092250 0.814987800 C17 C 1.059351620 0.436749650 0.957823840 C18 C 0.748081950 0.405094800 0.509003700 C19 C 0.721700680 0.425538690 0.369827020 C20 C 0.615110220 0.447597060 0.309252910 C21 C 0.819758250 0.333299680 0.623280160 C22 C 0.853682560 0.293375190 0.580247400 C23 C 0.807421740 0.255050700 0.615852310 H1 H 0.656733620 0.383242000 0.794834510 H2 H 0.808751790 0.422462500 1.028614000 H3 H 0.503840180 0.429911980 0.583459600 H4 H 0.635827090 0.297752020 0.793884780 H5 H 1.010973190 0.465156870 1.253693330 H6 H 0.368857060 0.480823550 0.316237980 H7 H 0.646879630 0.202527230 0.759475330 H8 H 0.920003040 0.377955080 0.536681650 H9 H 1.086567110 0.416883490 0.756199220 H10 H 0.781657220 0.424332920 0.311043290 H11 H 0.913642710 0.292173070 0.521468270 H12 H 1.236652490 0.460624790 1.032400110 H13 H 0.594534760 0.476290800 0.094942250 H14 H 0.872557090 0.197995190 0.538179020 O1 O 1.228953310 0.488686720 1.292645690 O2 O 0.385570430 0.509259210 0.061351990 O3 O 0.750746160 0.143736530 0.643531980 N1 N 1.041365140 0.458789120 1.171797610 N2 N 0.440746230 0.473448970 0.294924960 N3 N 0.700774350 0.213136820 0.709478780 N4 N 1.162909720 0.456348180 1.052615080 N5 N 0.562291110 0.471008300 0.175742690 N6 N 0.822319430 0.210696010 0.590296570 #END data_T2_01147 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 14.8968 _cell_length_b 8.7145 _cell_length_c 48.1426 _cell_angle_alpha 90.0 _cell_angle_beta 27.1644 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052301450 0.899081590 0.908685540 C2 C 0.205655870 1.027220750 0.867961330 C3 C 0.395031390 1.013800830 0.826508710 C4 C 0.512678900 1.144362750 0.793597280 C5 C 0.761124880 1.322480230 0.729132850 C6 C -0.128888120 0.958741570 0.973987960 C7 C -0.220871370 0.887737650 1.021709780 C8 C -0.384654860 0.960696250 1.077992440 C9 C -0.655601930 1.032491400 1.178136000 C10 C -0.007175420 0.886436670 0.894502270 C11 C 0.003259140 0.754653280 0.875365240 C12 C -0.058064320 0.766820840 0.864767860 C13 C -0.139901340 0.726423750 0.841474920 C14 C -0.075380270 1.155224630 0.923892570 C15 C 0.136183800 1.166588280 0.876235530 C16 C 0.253716440 1.297293140 0.843339460 C17 C 0.443045470 1.284054290 0.801890670 C18 C -0.198360620 1.098110100 0.982262270 C19 C -0.362187440 1.171233070 1.038540610 C20 C -0.454288600 1.100388220 1.086285980 C21 C -0.076647780 1.025805260 0.902776490 C22 C -0.138056420 1.038147150 0.892196100 C23 C -0.127697670 0.906512030 0.873061260 H1 H 0.106268470 0.790831360 0.902257620 H2 H 0.448681280 0.906158520 0.820116880 H3 H -0.167212930 0.780101420 1.015317070 H4 H 0.056927030 0.647024040 0.868971710 H5 H 0.796818580 1.094942930 0.732919620 H6 H -0.500209900 0.829449220 1.143984360 H7 H -0.028040460 0.549260800 0.835759590 H8 H -0.129336980 1.263479990 0.930318500 H9 H 0.200059930 1.404920740 0.849727760 H10 H -0.415835640 1.278866620 1.044928080 H11 H -0.191696270 1.145787690 0.898583100 H12 H 0.594853400 1.500105740 0.756973860 H13 H -0.702178870 1.234610490 1.168039390 H14 H -0.230009880 0.954423080 0.859815160 O1 O 0.917552000 1.382271450 0.691243430 O2 O -0.786022780 1.033553780 1.231151300 O3 O -0.165835260 0.665551340 0.826311630 N1 N 0.704512780 1.170942450 0.749538580 N2 N -0.508692760 0.922614810 1.134040770 N3 N -0.067092460 0.660520100 0.845751710 N4 N 0.595739700 1.389151810 0.762493550 N5 N -0.617465290 1.140824780 1.146995710 N6 N -0.175864940 0.878730140 0.858706530 #END data_T2_01148 loop_ _symmetry_equiv_pos_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 27.3686 _cell_length_b 7.0805 _cell_length_c 12.2392 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391005380 0.479997610 0.516718020 C2 C 0.443384190 0.415106060 0.538911900 C3 C 0.485183630 0.526000190 0.530048220 C4 C 0.529662620 0.440311680 0.553923150 C5 C 0.610588150 0.367981730 0.583671440 C6 C 0.370663000 0.346070940 0.429834720 C7 C 0.351305480 0.398899210 0.329220890 C8 C 0.334609540 0.255131960 0.261334220 C9 C 0.302630320 0.075625910 0.121745670 C10 C 0.362212400 0.439638280 0.621264410 C11 C 0.335766360 0.571156050 0.681636500 C12 C 0.311984180 0.506101860 0.774778360 C13 C 0.266929180 0.471869250 0.932385720 C14 C 0.395751950 0.130234150 0.574981260 C15 C 0.445966710 0.224799400 0.570613050 C16 C 0.490436950 0.138891140 0.594532560 C17 C 0.532251170 0.249562640 0.585698060 C18 C 0.373245580 0.155762990 0.461535900 C19 C 0.356558950 0.011786130 0.393705930 C20 C 0.337198110 0.064382340 0.293108870 C21 C 0.364794980 0.249330300 0.652965800 C22 C 0.341019780 0.184045010 0.746120940 C23 C 0.314572680 0.315353240 0.806553250 H1 H 0.389001080 0.627816980 0.492093710 H2 H 0.483185850 0.672979590 0.505574410 H3 H 0.349311110 0.545877310 0.304743100 H4 H 0.333775880 0.718132600 0.657153700 H5 H 0.588479880 0.639295680 0.534397470 H6 H 0.306539140 0.371644970 0.111508390 H7 H 0.273867150 0.734409950 0.853653590 H8 H 0.397759590 -0.017585230 0.599604210 H9 H 0.492428500 -0.008080210 0.619025070 H10 H 0.358553840 -0.135186520 0.418194510 H11 H 0.343018350 0.037070320 0.770604200 H12 H 0.595987820 0.086045390 0.626557510 H13 H 0.314045940 -0.181605650 0.203668800 H14 H 0.281374220 0.181158420 0.945812370 O1 O 0.654563150 0.380707690 0.591326160 O2 O 0.284247300 0.029167830 0.035895340 O3 O 0.241340710 0.505639690 1.010658690 N1 N 0.577360110 0.507938370 0.553432080 N2 N 0.313643170 0.257579370 0.157860850 N3 N 0.283069880 0.596890880 0.852029900 N4 N 0.581403590 0.209973060 0.603067080 N5 N 0.317686920 -0.040386220 0.207495460 N6 N 0.287113610 0.298925160 0.901664890 #END data_T2_01149 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 37.0468 _cell_length_b 37.0526 _cell_length_c 7.28 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364349180 0.374398060 0.565225240 C2 C 0.393873030 0.350031740 0.486499750 C3 C 0.413362410 0.324184730 0.583483310 C4 C 0.439192890 0.304689840 0.486560550 C5 C 0.484104590 0.265940030 0.392347120 C6 C 0.376153340 0.413166710 0.525119890 C7 C 0.380744750 0.440419630 0.654589920 C8 C 0.391669810 0.474036530 0.590154010 C9 C 0.409067700 0.533304870 0.555895150 C10 C 0.330722130 0.367726550 0.448116260 C11 C 0.297117690 0.356757190 0.512829090 C12 C 0.269839010 0.352139590 0.383620720 C13 C 0.216729240 0.340840670 0.229816690 C14 C 0.375616790 0.385706520 0.220214170 C15 C 0.400003680 0.356184710 0.298778860 C16 C 0.425833040 0.336700620 0.201634000 C17 C 0.445337790 0.310857080 0.298403210 C18 C 0.382284090 0.419319750 0.337397840 C19 C 0.393215580 0.452935610 0.272736590 C20 C 0.397814810 0.480203870 0.401996400 C21 C 0.336852840 0.373879540 0.260394020 C22 C 0.309588470 0.369273180 0.130978000 C23 C 0.275983860 0.358306820 0.195463760 H1 H 0.359588310 0.369618170 0.711036520 H2 H 0.408623830 0.319431920 0.728457850 H3 H 0.376008950 0.435666220 0.799566300 H4 H 0.292385130 0.352003200 0.657807850 H5 H 0.465549420 0.266638290 0.665244390 H6 H 0.396849290 0.511412320 0.814970790 H7 H 0.220769520 0.335204330 0.516444750 H8 H 0.380379830 0.390485160 0.074403660 H9 H 0.430564130 0.341451590 0.056651560 H10 H 0.397949380 0.457685990 0.127755970 H11 H 0.314325490 0.374023180 -0.014000380 H12 H 0.483372260 0.284525820 0.119511240 H13 H 0.414671410 0.529300330 0.269237160 H14 H 0.238592150 0.353092640 -0.029288340 O1 O 0.507209540 0.242838180 0.392272450 O2 O 0.416972180 0.564333720 0.588925170 O3 O 0.185705370 0.332892060 0.196829940 N1 N 0.462906900 0.277514490 0.539354260 N2 N 0.398650830 0.506471340 0.679409130 N3 N 0.233946250 0.341660750 0.400180710 N4 N 0.472505710 0.287148240 0.245437360 N5 N 0.408249890 0.516105060 0.385492280 N6 N 0.243545220 0.351294410 0.106263460 #END data_T2_01150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7174 _cell_length_b 30.8982 _cell_length_c 12.2475 _cell_angle_alpha 90.0 _cell_angle_beta 124.2267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161319390 1.086790220 0.505069290 C2 C 0.155114860 1.129848120 0.439544770 C3 C 0.158128030 1.135065270 0.328748990 C4 C 0.151330180 1.177110720 0.284087070 C5 C 0.143090910 1.238633700 0.172795080 C6 C 0.258575510 1.090693470 0.649325280 C7 C 0.348616130 1.062982450 0.714965420 C8 C 0.428855570 1.072090530 0.846780190 C9 C 0.581232640 1.072823210 1.061176760 C10 C 0.058304060 1.084629300 0.506812970 C11 C -0.020074220 1.051828690 0.452575490 C12 C -0.108297880 1.055847800 0.464473170 C13 C -0.266837650 1.047189800 0.457545440 C14 C 0.143846240 1.152304640 0.622760340 C15 C 0.145607620 1.165494530 0.503580700 C16 C 0.138789090 1.207574900 0.459006410 C17 C 0.141800790 1.212840010 0.348271800 C18 C 0.249068380 1.126340130 0.713361690 C19 C 0.329276960 1.135492900 0.845224010 C20 C 0.419326500 1.107819920 0.910965280 C21 C 0.048796750 1.120275990 0.570849270 C22 C -0.039413030 1.124338710 0.582833590 C23 C -0.117827310 1.091577000 0.528657770 H1 H 0.168704990 1.059103020 0.455327640 H2 H 0.165460460 1.107533360 0.279291370 H3 H 0.355953170 1.035452460 0.665505390 H4 H -0.012731440 1.024300850 0.403113030 H5 H 0.157710370 1.176756020 0.112762280 H6 H 0.558824230 1.024953530 0.926081260 H7 H -0.217586760 1.001493000 0.373432950 H8 H 0.136462500 1.179993680 0.672497570 H9 H 0.131436330 1.235103240 0.508459070 H10 H 0.321928770 1.163023100 0.894674360 H11 H -0.046755160 1.151871000 0.632282260 H12 H 0.130071420 1.280385650 0.298924170 H13 H 0.531184770 1.128582570 1.112244900 H14 H -0.245224470 1.105122230 0.559597540 O1 O 0.141171820 1.262743280 0.093613350 O2 O 0.668001410 1.063357820 1.161858090 O3 O -0.351767230 1.032547090 0.435977190 N1 N 0.151885050 1.193618600 0.178846330 N2 N 0.527089230 1.051628320 0.939608370 N3 N -0.199132370 1.029677000 0.422708200 N4 N 0.136999320 1.249430600 0.279108030 N5 N 0.512203950 1.107440500 1.039870010 N6 N -0.214018010 1.085489210 0.522969710 #END data_T2_01151 loop_ _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 9.6822 _cell_length_b 17.0916 _cell_length_c 31.3205 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766666520 0.347339290 0.433957980 C2 C 0.868323640 0.346196150 0.396577170 C3 C 1.011663420 0.348150750 0.399731120 C4 C 1.086290490 0.346618700 0.361783810 C5 C 1.254031060 0.345330250 0.309690860 C6 C 0.671239950 0.417267700 0.426281350 C7 C 0.648834110 0.479005680 0.454416030 C8 C 0.557667690 0.537263410 0.441456080 C9 C 0.419423540 0.646308890 0.435480760 C10 C 0.676793090 0.274292220 0.429013480 C11 C 0.659102220 0.215795180 0.459438250 C12 C 0.572663090 0.153786460 0.448767690 C13 C 0.443150110 0.040867320 0.447016460 C14 C 0.644360140 0.341122770 0.360837730 C15 C 0.801776380 0.342813680 0.356792390 C16 C 0.876297780 0.341270400 0.318803550 C17 C 1.019588590 0.343228340 0.321906540 C18 C 0.604692340 0.413885340 0.386496300 C19 C 0.513467290 0.472125240 0.373487580 C20 C 0.490965660 0.533873290 0.401578720 C21 C 0.610245480 0.270909720 0.389228400 C22 C 0.523736050 0.208914950 0.378510270 C23 C 0.505961260 0.150396050 0.408890530 H1 H 0.818360660 0.349967310 0.464859860 H2 H 1.063051500 0.350755760 0.430458520 H3 H 0.700230170 0.481614090 0.485142070 H4 H 0.710507380 0.218407820 0.490162780 H5 H 1.304412630 0.350152540 0.374932340 H6 H 0.540316680 0.625694800 0.490095170 H7 H 0.562069790 0.071411620 0.500651000 H8 H 0.592674150 0.338496200 0.329934520 H9 H 0.824896700 0.338650690 0.288078610 H10 H 0.462074010 0.469508910 0.342761290 H11 H 0.472351200 0.206303070 0.347782480 H12 H 1.110950090 0.340319220 0.259271930 H13 H 0.346851210 0.615861090 0.374435160 H14 H 0.368604720 0.061579160 0.384990870 O1 O 1.365080370 0.345554650 0.291934160 O2 O 0.361478300 0.707456040 0.443194990 O3 O 0.390065220 -0.020561010 0.457057080 N1 N 1.227324510 0.347811510 0.353437330 N2 N 0.512615040 0.605555750 0.461156390 N3 N 0.532928550 0.087102500 0.471035290 N4 N 1.123130720 0.342515440 0.291145850 N5 N 0.408421820 0.600260010 0.398864770 N6 N 0.428735220 0.081806520 0.408743630 #END data_T2_01152 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 19.3116 _cell_length_b 19.3116 _cell_length_c 19.3116 _cell_angle_alpha 115.4682 _cell_angle_beta 115.4682 _cell_angle_gamma 115.4682 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144813860 0.891201020 0.304650980 C2 C 0.259457600 0.969494280 0.347568300 C3 C 0.341173470 1.088953490 0.422908870 C4 C 0.440382950 1.144729930 0.451651770 C5 C 0.615842880 1.275477720 0.525029000 C6 C 0.047864830 0.793272900 0.171125530 C7 C -0.048375670 0.764528340 0.098064550 C8 C -0.127165460 0.672060750 -0.021624740 C9 C -0.280210140 0.529216090 -0.222175520 C10 C 0.148384710 0.833325460 0.338566740 C11 C 0.136714150 0.838299250 0.406336730 C12 C 0.142524970 0.779567830 0.427520720 C13 C 0.145625390 0.698992000 0.486969630 C14 C 0.175905680 0.777857170 0.221733640 C15 C 0.276374540 0.907823610 0.302452850 C16 C 0.375585020 0.963507380 0.331138130 C17 C 0.457339300 1.082915940 0.406431510 C18 C 0.064781860 0.731601860 0.126009670 C19 C -0.013963530 0.639081120 0.006292980 C20 C -0.110209240 0.610246580 -0.066845370 C21 C 0.165301890 0.771654450 0.293451040 C22 C 0.171125870 0.712852600 0.314565430 C23 C 0.159481250 0.717753920 0.382300570 H1 H 0.131676610 0.939106340 0.339695200 H2 H 0.328107510 1.136578530 0.457757000 H3 H -0.061437270 0.812158950 0.132912590 H4 H 0.123657220 0.885936130 0.441184290 H5 H 0.552765350 1.327860800 0.568484170 H6 H -0.267579380 0.644648940 -0.115583430 H7 H 0.122300320 0.800104420 0.533655670 H8 H 0.189048720 0.729958030 0.186691650 H9 H 0.388650040 0.915875560 0.296300710 H10 H -0.000894300 0.591454720 -0.028544600 H11 H 0.184199200 0.665231870 0.279726750 H12 H 0.601945810 1.148575120 0.437326860 H13 H -0.218401010 0.465360990 -0.246741700 H14 H 0.171478230 0.620816470 0.402496120 O1 O 0.708055860 1.364748810 0.578036570 O2 O -0.369419640 0.467386360 -0.320441120 O3 O 0.142676240 0.671580150 0.532302200 N1 N 0.537167760 1.260409750 0.522740950 N2 N -0.230162450 0.621353680 -0.117125790 N3 N 0.134486760 0.766733320 0.490129200 N4 N 0.563654890 1.163851290 0.452103270 N5 N -0.203675000 0.524795590 -0.187763600 N6 N 0.160974380 0.670175190 0.419491600 #END data_T2_01153 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 27.8811 _cell_length_b 27.8811 _cell_length_c 13.1522 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373203320 0.302800790 -0.265018590 C2 C 0.420474590 0.325975670 -0.297754330 C3 C 0.466209830 0.310508080 -0.270868790 C4 C 0.504846300 0.336567830 -0.308661370 C5 C 0.579256660 0.366539750 -0.350156160 C6 C 0.344137960 0.342313730 -0.212914740 C7 C 0.325674720 0.340590860 -0.114666290 C8 C 0.300094510 0.380396150 -0.081087790 C9 C 0.255987570 0.435730780 0.009126410 C10 C 0.346345170 0.290631100 -0.363100140 C11 C 0.329755630 0.245448220 -0.391152620 C12 C 0.306053730 0.241782240 -0.483908070 C13 C 0.265415960 0.216886500 -0.626857230 C14 C 0.360553420 0.376680440 -0.380106800 C15 C 0.413591690 0.366173630 -0.360373970 C16 C 0.452209200 0.392276110 -0.398245520 C17 C 0.497947400 0.376859230 -0.371426650 C18 C 0.337255040 0.382512000 -0.275534670 C19 C 0.311674040 0.422359770 -0.242044360 C20 C 0.293195610 0.420687730 -0.143852940 C21 C 0.339462250 0.330829340 -0.425720270 C22 C 0.315754990 0.327216720 -0.518529790 C23 C 0.299154820 0.282073530 -0.546673240 H1 H 0.378551130 0.271577750 -0.216378670 H2 H 0.471522880 0.279459860 -0.222514390 H3 H 0.330990860 0.309544280 -0.066308730 H4 H 0.335075280 0.214403560 -0.342791060 H5 H 0.571315470 0.305843870 -0.256803630 H6 H 0.275357660 0.369186290 0.072116410 H7 H 0.284001570 0.168835420 -0.510129900 H8 H 0.355208760 0.407904380 -0.428745620 H9 H 0.446891120 0.423318360 -0.446614640 H10 H 0.306358980 0.453403620 -0.290410380 H11 H 0.310443200 0.358262620 -0.566891620 H12 H 0.551305960 0.422705480 -0.438848490 H13 H 0.255347040 0.486047670 -0.109928800 H14 H 0.263991130 0.285697320 -0.692173850 O1 O 0.622253400 0.371966050 -0.355740680 O2 O 0.233527540 0.455159710 0.076269230 O3 O 0.244886770 0.192011740 -0.688476320 N1 N 0.554133420 0.331217230 -0.297178990 N2 N 0.277304530 0.390469740 0.010493480 N3 N 0.285376700 0.203068270 -0.534113440 N4 N 0.543356780 0.394155610 -0.395223430 N5 N 0.266528110 0.453408310 -0.087550690 N6 N 0.274600270 0.266006820 -0.632157960 #END data_T2_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 28.8351 _cell_length_b 15.5293 _cell_length_c 18.8777 _cell_angle_alpha 90.0 _cell_angle_beta 59.3307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245089900 0.681794300 0.750697140 C2 C 0.196163920 0.715103250 0.747788900 C3 C 0.191561700 0.719887940 0.678002920 C4 C 0.143529900 0.752251080 0.688226290 C5 C 0.073845470 0.799958750 0.672157090 C6 C 0.261978750 0.754658680 0.787348290 C7 C 0.312729580 0.792722200 0.750828720 C8 C 0.320063090 0.858363340 0.794331270 C9 C 0.352557750 0.967474140 0.839682540 C10 C 0.224289900 0.609149660 0.814317540 C11 C 0.243335110 0.524855410 0.800465770 C12 C 0.218952540 0.468108280 0.866638490 C13 C 0.192910020 0.351339670 0.953828410 C14 C 0.167827590 0.730840960 0.893068610 C15 C 0.154125470 0.741789500 0.825253440 C16 C 0.106049810 0.774171400 0.835576020 C17 C 0.101393690 0.778999320 0.765870910 C18 C 0.219940040 0.781345230 0.864813280 C19 C 0.227216730 0.847006260 0.908403420 C20 C 0.277926850 0.885111910 0.871976020 C21 C 0.182251110 0.635836110 0.891782590 C22 C 0.157822800 0.579139300 0.958039580 C23 C 0.176816430 0.494856420 0.944282970 H1 H 0.277742190 0.661067360 0.690525850 H2 H 0.224028180 0.699269280 0.618179730 H3 H 0.345195000 0.772108360 0.691002680 H4 H 0.275799440 0.504247400 0.740636360 H5 H 0.146157050 0.753254030 0.572208660 H6 H 0.401320340 0.906608430 0.725582380 H7 H 0.255154740 0.342541240 0.830074760 H8 H 0.135173690 0.751570770 0.953237400 H9 H 0.073582740 0.794772810 0.895405680 H10 H 0.194748620 0.867612420 0.968230280 H11 H 0.125353740 0.599751500 1.017863290 H12 H 0.023944770 0.830835090 0.797409730 H13 H 0.279108580 0.984188630 0.950784410 H14 H 0.132943170 0.420122830 1.055276470 O1 O 0.046997850 0.818918680 0.641844290 O2 O 0.382139630 1.020332180 0.843295060 O3 O 0.190156450 0.279466950 0.980535010 N1 N 0.125805320 0.765605210 0.633025820 N2 N 0.364479230 0.909059360 0.776484210 N3 N 0.227770240 0.381448880 0.874231040 N4 N 0.059985170 0.807388070 0.754312990 N5 N 0.298658980 0.950842700 0.897771210 N6 N 0.161949890 0.423232010 0.995518190 #END data_T2_01155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.516 _cell_length_b 10.1872 _cell_length_c 44.1941 _cell_angle_alpha 90.0 _cell_angle_beta 140.5505 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.913196330 0.881663500 0.881443260 C2 C 1.103956860 0.802235390 0.927640770 C3 C 1.351438080 0.785819890 0.956765860 C4 C 1.495534560 0.709565310 0.997459980 C5 C 1.806621490 0.594927900 1.067512010 C6 C 0.701442920 0.787106750 0.842807800 C7 C 0.610404780 0.757950590 0.800585150 C8 C 0.415891810 0.668965190 0.769914770 C9 C 0.102056990 0.530851880 0.708261190 C10 C 0.808342490 0.982884540 0.887950950 C11 C 0.807282520 1.118347840 0.883706020 C12 C 0.702791010 1.194021100 0.891026560 C13 C 0.555112060 1.359799870 0.899491440 C14 C 0.729168810 0.775235280 0.902014950 C15 C 1.003826910 0.744327850 0.938833780 C16 C 1.147761010 0.668028080 0.979534040 C17 C 1.395171970 0.651523190 1.008679060 C18 C 0.601312380 0.729198640 0.854000860 C19 C 0.406726060 0.640157450 0.823353650 C20 C 0.315528880 0.610922580 0.781133800 C21 C 0.708212060 0.924976540 0.899144080 C22 C 0.603604600 1.000555170 0.906474310 C23 C 0.602428550 1.135979170 0.902245590 H1 H 0.990978320 0.926640090 0.872750240 H2 H 1.428761770 0.830555420 0.948121390 H3 H 0.687740540 0.802678020 0.791942200 H4 H 0.884631740 1.163065640 0.875064690 H5 H 1.868899080 0.698835610 1.036388850 H6 H 0.308349820 0.640184560 0.707491700 H7 H 0.723179270 1.399074950 0.882573610 H8 H 0.651400490 0.730253240 0.910710150 H9 H 1.070423920 0.623318400 0.988178810 H10 H 0.329400670 0.595439810 0.831999900 H11 H 0.526291390 0.955827740 0.915121930 H12 H 1.577806880 0.530489410 1.068928780 H13 H 0.017252650 0.471840030 0.740030870 H14 H 0.432081980 1.230728450 0.915112540 O1 O 2.006125780 0.547647970 1.103099340 O2 O -0.043571590 0.470626030 0.671112260 O3 O 0.501309410 1.467375790 0.901076530 N1 N 1.743440530 0.673822460 1.033498110 N2 N 0.283747940 0.618946460 0.725855460 N3 N 0.671701850 1.328794940 0.889608960 N4 N 1.586666020 0.583156070 1.051023200 N5 N 0.126974220 0.528279290 0.743380650 N6 N 0.514928130 1.238128060 0.907134220 #END data_T2_01156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5067 _cell_length_b 24.8724 _cell_length_c 23.1893 _cell_angle_alpha 90.0 _cell_angle_beta 33.7451 _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 0.035034380 0.567560240 0.421342540 C2 C -0.048559650 0.560126370 0.406141410 C3 C -0.082411960 0.511202640 0.397102150 C4 C -0.159622180 0.512975190 0.383640920 C5 C -0.283164770 0.494111110 0.360704280 C6 C 0.186189760 0.603429370 0.332123930 C7 C 0.349783870 0.590923120 0.260819690 C8 C 0.470055460 0.629124160 0.185089610 C9 C 0.710958620 0.677490720 0.047248160 C10 C -0.085298070 0.600816330 0.520411660 C11 C -0.150034790 0.586103090 0.607443100 C12 C -0.258158780 0.622093860 0.690089100 C13 C -0.438787630 0.666379870 0.844546960 C14 C -0.042107750 0.657771500 0.413497040 C15 C -0.090532730 0.609210460 0.401872770 C16 C -0.167790920 0.611046120 0.388419070 C17 C -0.201692960 0.562173380 0.379362400 C18 C 0.144216590 0.652513760 0.327855100 C19 C 0.264403840 0.690767600 0.252136530 C20 C 0.427985050 0.678322440 0.180810740 C21 C -0.127271530 0.649900730 0.516142980 C22 C -0.235413960 0.685947040 0.598759760 C23 C -0.300229490 0.671291950 0.685810650 H1 H 0.067635960 0.529433670 0.424656830 H2 H -0.050005930 0.473296010 0.400409190 H3 H 0.382192170 0.553014800 0.264121450 H4 H -0.117623160 0.548192820 0.610738360 H5 H -0.198527850 0.432781580 0.371703530 H6 H 0.711591830 0.600668310 0.084740620 H7 H -0.341019850 0.590489560 0.814666340 H8 H -0.074710780 0.695896330 0.410180020 H9 H -0.200217890 0.648955410 0.385132740 H10 H 0.231979200 0.728675250 0.248844970 H11 H -0.267834600 0.723852930 0.595461450 H12 H -0.320550170 0.575476360 0.359293860 H13 H 0.589570160 0.743363760 0.072331740 H14 H -0.463039420 0.733184980 0.802255760 O1 O -0.339773040 0.470109360 0.349219550 O2 O 0.855605650 0.690620190 -0.027679220 O3 O -0.526943190 0.677247590 0.931032040 N1 N -0.210149350 0.472717590 0.372205730 N2 N 0.641166970 0.629753300 0.103775360 N3 N -0.343384580 0.620239720 0.786520660 N4 N -0.275867320 0.549569120 0.365522400 N5 N 0.575449300 0.706604740 0.097091500 N6 N -0.409102760 0.697091220 0.779837120 #END data_T2_01157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0812 _cell_length_b 13.0434 _cell_length_c 54.0408 _cell_angle_alpha 90.0 _cell_angle_beta 155.1555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438492650 0.581712460 0.636405290 C2 C 0.348669110 0.480127110 0.602883110 C3 C 0.198954250 0.449257610 0.565610710 C4 C 0.137328550 0.353561800 0.539109400 C5 C -0.014858540 0.205233270 0.485502920 C6 C 0.613983330 0.553706990 0.701452560 C7 C 0.687408640 0.584710360 0.747083550 C8 C 0.848976680 0.550909770 0.803503250 C9 C 1.108697090 0.516823400 0.902926770 C10 C 0.460022660 0.632461660 0.617985860 C11 C 0.403931340 0.729666920 0.593412380 C12 C 0.435937870 0.762080060 0.579606050 C13 C 0.456532540 0.850194090 0.549418010 C14 C 0.595259320 0.466408240 0.655577050 C15 C 0.433966200 0.417390130 0.613314520 C16 C 0.372459590 0.321642030 0.586829500 C17 C 0.222823840 0.290678960 0.549565030 C18 C 0.699281010 0.490969500 0.711884090 C19 C 0.860915530 0.457093300 0.768302490 C20 C 0.934472380 0.488026630 0.813959030 C21 C 0.545320230 0.569724160 0.628417310 C22 C 0.577437540 0.602050540 0.614631320 C23 C 0.521433000 0.699197410 0.590061640 H1 H 0.372235560 0.630440220 0.628301990 H2 H 0.133077740 0.497718110 0.557552290 H3 H 0.621527900 0.633164280 0.739024750 H4 H 0.338046130 0.778113230 0.585353330 H5 H -0.093914130 0.323368070 0.483900530 H6 H 0.934709610 0.608638440 0.866053710 H7 H 0.337620950 0.913821660 0.542406370 H8 H 0.661510000 0.417674910 0.663678780 H9 H 0.438333450 0.273197480 0.594883310 H10 H 0.926785330 0.408642300 0.776355930 H11 H 0.643303800 0.553592020 0.622684840 H12 H 0.154057040 0.140981890 0.514226100 H13 H 1.182683240 0.426254040 0.896379900 H14 H 0.585595540 0.731436230 0.572733170 O1 O -0.122508070 0.140684420 0.453012580 O2 O 1.228528110 0.515378290 0.954946230 O3 O 0.444273550 0.916209040 0.529850730 N1 N -0.005250730 0.300156960 0.500388330 N2 N 0.956900900 0.566982580 0.857847940 N3 N 0.398441670 0.852457700 0.555131640 N4 N 0.128299790 0.201928970 0.516720850 N5 N 1.090451230 0.468753990 0.874180480 N6 N 0.531991890 0.754229180 0.571464060 #END data_T2_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 14.3449 _cell_length_b 11.6709 _cell_length_c 15.7366 _cell_angle_alpha 90.0 _cell_angle_beta 105.5819 _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 0.657495640 0.346132610 0.374102340 C2 C 0.723283000 0.446526770 0.414046640 C3 C 0.712539240 0.559403050 0.384494300 C4 C 0.780285320 0.638503000 0.429983980 C5 C 0.871063950 0.799240460 0.481166040 C6 C 0.723215840 0.255307650 0.350425370 C7 C 0.712424640 0.207367140 0.267359140 C8 C 0.780117060 0.125606950 0.259328230 C9 C 0.870785200 -0.010532860 0.211740840 C10 C 0.621463920 0.295437650 0.449150520 C11 C 0.525116910 0.281284280 0.449110850 C12 C 0.507233140 0.233329610 0.524128380 C13 C 0.439963300 0.159587240 0.629816470 C14 C 0.797124710 0.285995310 0.507624580 C15 C 0.799255220 0.413805820 0.486696240 C16 C 0.867076960 0.492844560 0.532273280 C17 C 0.856434130 0.605706030 0.502802520 C18 C 0.799188640 0.222586520 0.423075370 C19 C 0.866964030 0.140808170 0.415139700 C20 C 0.856266240 0.092809890 0.332146770 C21 C 0.697436710 0.262716580 0.521800660 C22 C 0.679655520 0.214725540 0.596890470 C23 C 0.583381750 0.200532670 0.596946770 H1 H 0.598486320 0.371551750 0.317672070 H2 H 0.653858180 0.584669410 0.328390890 H3 H 0.653748110 0.232639700 0.211253970 H4 H 0.466445720 0.306563800 0.393003430 H5 H 0.748484240 0.805974650 0.372159760 H6 H 0.748223000 0.064616820 0.125502510 H7 H 0.353812900 0.220389890 0.508254240 H8 H 0.856137200 0.260582990 0.564054460 H9 H 0.925744030 0.467570370 0.588385830 H10 H 0.925635580 0.115540020 0.471250520 H11 H 0.738332550 0.189463740 0.652998910 H12 H 0.969347140 0.710850240 0.583363220 H13 H 0.969084990 -0.030510030 0.336706140 H14 H 0.574675960 0.125263080 0.719457080 O1 O 0.900168870 0.897060790 0.489324270 O2 O 0.899818870 -0.076673490 0.165358980 O3 O 0.381789150 0.127938550 0.668080910 N1 N 0.790929780 0.755442300 0.418507820 N2 N 0.790693710 0.061998530 0.187785300 N3 N 0.421770220 0.207672610 0.545792600 N4 N 0.909880320 0.704210770 0.532256250 N5 N 0.909644710 0.010767430 0.301533580 N6 N 0.540721130 0.156441500 0.659541160 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5595 _cell_length_b 15.3444 _cell_length_c 24.3646 _cell_angle_alpha 90.0 _cell_angle_beta 56.6356 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200745730 0.792654980 0.326756970 C2 C 0.096896960 0.795672080 0.344053490 C3 C 0.035012760 0.724692680 0.361636990 C4 C -0.057132940 0.741061130 0.375632070 C5 C -0.213985180 0.733130010 0.403015940 C6 C 0.263901720 0.832551390 0.258147560 C7 C 0.342472180 0.792584780 0.203474630 C8 C 0.390816180 0.839978020 0.145201220 C9 C 0.493245450 0.889306150 0.039218100 C10 C 0.204638750 0.856032320 0.373713760 C11 C 0.233339760 0.835801100 0.416232670 C12 C 0.231794130 0.902931490 0.455178090 C13 C 0.242141930 0.988685280 0.528623700 C14 C 0.146934280 0.948081890 0.320375350 C15 C 0.067618240 0.880240080 0.340581230 C16 C -0.024544280 0.896715180 0.354574000 C17 C -0.086479790 0.825825740 0.372151800 C18 C 0.234622810 0.917119890 0.254675210 C19 C 0.282914320 0.964609030 0.196411630 C20 C 0.361469350 0.924742760 0.141720740 C21 C 0.175359730 0.940600910 0.370241510 C22 C 0.173782380 1.007824380 0.409169560 C23 C 0.202447390 0.987695930 0.451697850 H1 H 0.223485220 0.726966250 0.329454020 H2 H 0.057627050 0.659383100 0.364323470 H3 H 0.365082130 0.727272600 0.206159560 H4 H 0.255944960 0.770485850 0.418915530 H5 H -0.138655560 0.621800930 0.401350770 H6 H 0.508821750 0.764783990 0.068294920 H7 H 0.278913510 0.855758100 0.516351510 H8 H 0.124189610 1.013768350 0.317678310 H9 H -0.047155070 0.962030590 0.351897410 H10 H 0.260299320 1.029921910 0.193733480 H11 H 0.151163090 1.073134420 0.406489070 H12 H -0.223773550 0.867652870 0.391256490 H13 H 0.423705580 1.010636800 0.058200530 H14 H 0.193797480 1.101610650 0.506256180 O1 O -0.292501130 0.705345370 0.419099340 O2 O 0.557924340 0.893148280 -0.018345210 O3 O 0.255943110 1.012633150 0.570151990 N1 N -0.135350230 0.686643530 0.394327020 N2 N 0.470282420 0.820383130 0.082788770 N3 N 0.255259660 0.905484770 0.501877210 N4 N -0.181192330 0.819052660 0.388890570 N5 N 0.424439980 0.952792120 0.077352140 N6 N 0.209417110 1.037893930 0.496440770 #END data_T2_01160 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 34.4573 _cell_length_b 34.4573 _cell_length_c 34.4573 _cell_angle_alpha 119.5427 _cell_angle_beta 119.5427 _cell_angle_gamma 119.5427 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424483100 0.992381800 0.053804890 C2 C 0.568151010 1.096213110 0.163489970 C3 C 0.522395160 1.009881450 0.083465350 C4 C 0.674568430 1.129882370 0.208117140 C5 C 0.869009360 1.261270190 0.348821720 C6 C 0.471161470 1.048809570 0.146951030 C7 C 0.343837700 0.922608510 0.053021170 C8 C 0.414423420 1.002734640 0.163763680 C9 C 0.458282950 1.060528420 0.278788270 C10 C 0.474941950 1.083169880 0.099992690 C11 C 0.350820740 0.985872310 -0.033416230 C12 C 0.424613170 1.094909260 0.037837180 C13 C 0.474395040 1.206062850 0.079982540 C14 C 0.776620120 1.359490290 0.417956810 C15 C 0.759749020 1.295957180 0.361625330 C16 C 0.912131170 1.416187570 0.486499150 C17 C 0.866611890 1.330090840 0.406713120 C18 C 0.662760720 1.248554900 0.345087710 C19 C 0.733577940 1.328918940 0.456059250 C20 C 0.606467310 1.202943480 0.362360180 C21 C 0.666541390 1.282915410 0.298129500 C22 C 0.740558730 1.392180400 0.369619620 C23 C 0.616656190 1.295117300 0.236432720 H1 H 0.275662650 0.837232430 -0.100094300 H2 H 0.374419050 0.855618030 -0.069560150 H3 H 0.195865470 0.768345520 -0.100001560 H4 H 0.202852760 0.831609610 -0.186435830 H5 H 0.567822370 0.963716590 0.051272890 H6 H 0.191795940 0.779936200 -0.012846770 H7 H 0.206562430 0.913178660 -0.194846980 H8 H 0.925444550 1.514640590 0.571858170 H9 H 1.060101040 1.570452430 0.639517060 H10 H 0.881551610 1.483184210 0.609079890 H11 H 0.888536640 1.546446110 0.522643640 H12 H 1.124827050 1.544403020 0.627282570 H13 H 0.748799530 1.360622570 0.563162490 H14 H 0.763566350 1.493864940 0.381162900 O1 O 0.923359840 1.278546220 0.371687920 O2 O 0.429468190 1.037162360 0.287466960 O3 O 0.448870080 1.212170050 0.048423430 N1 N 0.680447580 1.092641860 0.177481620 N2 N 0.328725400 0.920737520 0.117510350 N3 N 0.342520680 1.045361430 -0.052732180 N4 N 0.980434860 1.405383560 0.487704480 N5 N 0.628713110 1.233479380 0.427733580 N6 N 0.642508650 1.358103640 0.257491250 #END data_T2_01161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 39.6763 _cell_length_b 12.5183 _cell_length_c 12.0061 _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 0.345638550 0.848956640 0.700267270 C2 C 0.377027890 0.919796890 0.696143400 C3 C 0.404005860 0.908372000 0.623016220 C4 C 0.430294750 0.981329460 0.632628460 C5 C 0.479120150 1.079127940 0.614258110 C6 C 0.343559540 0.805919180 0.819316020 C7 C 0.342393530 0.698713500 0.849787580 C8 C 0.340528370 0.675873030 0.963019580 C9 C 0.337390250 0.596877040 1.135874260 C10 C 0.315476310 0.923828240 0.686006380 C11 C 0.290704840 0.915791390 0.604358580 C12 C 0.265230610 0.992147920 0.605438050 C13 C 0.218521030 1.096232780 0.571301620 C14 C 0.344397530 0.999088520 0.847482730 C15 C 0.376352590 1.001483780 0.776243500 C16 C 0.402632280 1.074534070 0.785950420 C17 C 0.429617890 1.063206300 0.712914720 C18 C 0.342884270 0.887606520 0.899416720 C19 C 0.341020000 0.864877400 1.012723410 C20 C 0.339851560 0.757749850 1.043306240 C21 C 0.314801020 1.005515750 0.766107020 C22 C 0.289331320 1.081954180 0.767293690 C23 C 0.264553710 1.074024590 0.685724130 H1 H 0.346164220 0.785507480 0.638049560 H2 H 0.404524220 0.845288490 0.561149530 H3 H 0.342914540 0.635629490 0.787921700 H4 H 0.291228920 0.852706460 0.542493870 H5 H 0.468769790 0.947284620 0.511312840 H6 H 0.339012170 0.505783200 0.988852730 H7 H 0.230194820 0.962953700 0.471976080 H8 H 0.343874140 1.062538810 0.909699400 H9 H 0.402107730 1.137625850 0.847807370 H10 H 0.340498050 0.927968660 1.074581190 H11 H 0.288812360 1.145044280 0.829153140 H12 H 0.466806670 1.184760890 0.744175880 H13 H 0.337048280 0.743259100 1.221716350 H14 H 0.228231290 1.200428760 0.704840790 O1 O 0.506269990 1.110528180 0.581944920 O2 O 0.335837840 0.530646000 1.209161010 O3 O 0.192916660 1.131115640 0.530270440 N1 N 0.460381070 0.992902690 0.574474750 N2 N 0.339012550 0.579928110 1.021159900 N3 N 0.237221180 1.007536580 0.537704870 N4 N 0.459323720 1.120800890 0.699888320 N5 N 0.337955420 0.707826290 1.146573660 N6 N 0.236164000 1.135435050 0.663118530 #END data_T2_01162 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 15.6966 _cell_length_b 13.8447 _cell_length_c 27.367 _cell_angle_alpha 90.0 _cell_angle_beta 23.8139 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222284140 0.232099060 0.074480710 C2 C 0.432353550 0.284012370 -0.043983240 C3 C 0.535415250 0.343006660 -0.064507750 C4 C 0.725982260 0.383766120 -0.179038500 C5 C 1.039479760 0.466974060 -0.349372280 C6 C 0.075961100 0.265210360 0.110084730 C7 C -0.120716720 0.308405130 0.219135980 C8 C -0.229959090 0.333349910 0.234211350 C9 C -0.469770910 0.387357520 0.303073140 C10 C 0.264979370 0.124850550 0.042976960 C11 C 0.227318020 0.050030570 0.095565280 C12 C 0.277147110 -0.043065350 0.054157280 C13 C 0.330927970 -0.206911460 0.018768520 C14 C 0.377924480 0.199619070 -0.092752470 C15 C 0.517037380 0.266339820 -0.134974860 C16 C 0.707673840 0.307058520 -0.249597020 C17 C 0.810863100 0.366052460 -0.270241710 C18 C 0.160645410 0.247537850 0.019092540 C19 C 0.051544020 0.272456710 0.034044610 C20 C -0.145078360 0.315636470 0.143008030 C21 C 0.349663970 0.107177930 -0.048015390 C22 C 0.399577450 0.014082470 -0.089524900 C23 C 0.362027720 -0.060779040 -0.037045700 H1 H 0.156511080 0.245828640 0.145155630 H2 H 0.470013110 0.356644880 0.005766910 H3 H -0.186112400 0.322050390 0.289407190 H4 H 0.161929150 0.063684180 0.165832810 H5 H 0.853909830 0.471441660 -0.188359640 H6 H -0.527821850 0.398543240 0.408960540 H7 H 0.205262610 -0.145497100 0.148659210 H8 H 0.443706680 0.185894650 -0.163431810 H9 H 0.773077090 0.293399690 -0.319870150 H10 H 0.116953520 0.258804800 -0.036231870 H11 H 0.464992800 0.000438870 -0.159804720 H12 H 1.100099120 0.420065090 -0.452886330 H13 H -0.281635780 0.347164940 0.144435290 H14 H 0.451447750 -0.196873930 -0.115865820 O1 O 1.189166760 0.517815030 -0.418253660 O2 O -0.625656700 0.422056910 0.366292240 O3 O 0.337225470 -0.292499730 0.024393050 N1 N 0.866972510 0.444723590 -0.229262450 N2 N -0.425466700 0.376548210 0.329455490 N3 N 0.260184380 -0.132339560 0.086001500 N4 N 0.999563150 0.417053380 -0.371729170 N5 N -0.292875600 0.348878600 0.186988480 N6 N 0.392775890 -0.160009450 -0.056465740 #END data_T2_01163 loop_ _symmetry_equiv_pos_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 12.4333 _cell_length_b 42.1809 _cell_length_c 6.8977 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536486660 0.338813280 0.046231850 C2 C 0.620321590 0.322310130 0.173350660 C3 C 0.717181560 0.309430460 0.109901720 C4 C 0.782753840 0.295369190 0.248873300 C5 C 0.917431020 0.269926340 0.416980730 C6 C 0.430923750 0.320919830 0.077878810 C7 C 0.368494150 0.306866330 -0.065866390 C8 C 0.274737620 0.291634620 -0.007206460 C9 C 0.115368280 0.264036500 0.012679230 C10 C 0.520128940 0.371784030 0.133748650 C11 C 0.532750060 0.400499100 0.037004080 C12 C 0.514072000 0.428045880 0.142678750 C13 C 0.493272860 0.479399200 0.249338240 C14 C 0.480788580 0.336721840 0.406372020 C15 C 0.590016070 0.321172220 0.369303240 C16 C 0.655536330 0.307115720 0.508495450 C17 C 0.752377950 0.294228630 0.445281460 C18 C 0.400618010 0.319781860 0.273832620 C19 C 0.306848450 0.304551550 0.332731630 C20 C 0.244361520 0.290493970 0.189202040 C21 C 0.489823300 0.370646090 0.329702680 C22 C 0.471104540 0.398184290 0.435599760 C23 C 0.483696140 0.426905350 0.339086490 H1 H 0.560028840 0.339696400 -0.105971820 H2 H 0.740585950 0.310312770 -0.041433790 H3 H 0.391902460 0.307746440 -0.217200410 H4 H 0.556162650 0.401376580 -0.114328520 H5 H 0.926940090 0.277313550 0.116036930 H6 H 0.192644330 0.271924280 -0.254104310 H7 H 0.538640320 0.469085470 -0.037431040 H8 H 0.457251620 0.335837190 0.558577970 H9 H 0.632130990 0.306240310 0.659832000 H10 H 0.283446930 0.303673960 0.484069610 H11 H 0.447706670 0.397304050 0.586939150 H12 H 0.838837660 0.274005380 0.685700950 H13 H 0.104539960 0.268616610 0.315559140 H14 H 0.450535520 0.465777280 0.532232230 O1 O 1.000191570 0.256190970 0.455583900 O2 O 0.035736310 0.249115930 -0.030574300 O3 O 0.490192440 0.508073200 0.254017630 N1 N 0.882431310 0.280566830 0.236187400 N2 N 0.195589200 0.275521800 -0.110034180 N3 N 0.519194350 0.459942240 0.092620950 N4 N 0.834981680 0.278785200 0.542992710 N5 N 0.148139800 0.273739980 0.196771360 N6 N 0.471745050 0.458160500 0.399426850 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7252 _cell_length_b 12.7176 _cell_length_c 35.2453 _cell_angle_alpha 90.0 _cell_angle_beta 131.2521 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330344800 1.063040980 0.101730200 C2 C 0.249417180 0.987692410 0.101758860 C3 C 0.140988060 1.013587830 0.089553950 C4 C 0.080493800 0.933415170 0.091864420 C5 C -0.052077260 0.831759650 0.089801280 C6 C 0.454859910 1.057735550 0.154750350 C7 C 0.519215740 1.142540620 0.187118690 C8 C 0.631548280 1.121289400 0.234008840 C9 C 0.817933120 1.128377110 0.314212730 C10 C 0.345096340 1.014644010 0.066332330 C11 C 0.317111640 1.063199360 0.024343650 C12 C 0.337070930 1.005687280 -0.003143330 C13 C 0.352966070 0.945849620 -0.060210580 C14 C 0.415661750 0.874330170 0.127550820 C15 C 0.295838360 0.885014710 0.115807860 C16 C 0.235414690 0.804727640 0.118131490 C17 C 0.127022830 0.830498730 0.105946060 C18 C 0.501281410 0.955057200 0.168799520 C19 C 0.613643160 0.933678150 0.215696530 C20 C 0.678077580 1.018372810 0.248090640 C21 C 0.391517740 0.911965530 0.080381420 C22 C 0.411538740 0.854338150 0.052921430 C23 C 0.383599890 0.902771070 0.010938260 H1 H 0.294284880 1.142794380 0.090818000 H2 H 0.105136580 1.092886320 0.078699600 H3 H 0.483360570 1.221838090 0.176266070 H4 H 0.281252540 1.142495890 0.013493210 H5 H -0.083635640 0.992579340 0.071477980 H6 H 0.712866080 1.264134840 0.276924980 H7 H 0.287163250 1.097022390 -0.065861870 H8 H 0.451716420 0.794575160 0.138463550 H9 H 0.271265410 0.725428130 0.128977380 H10 H 0.649490310 0.854377670 0.226544120 H11 H 0.447382640 0.775036770 0.063771390 H12 H 0.051317470 0.694079550 0.112320560 H13 H 0.847821160 0.965635500 0.317767480 H14 H 0.422118950 0.798523250 -0.025018620 O1 O -0.138134930 0.804038910 0.084773650 O2 O 0.908023380 1.160710590 0.354612140 O3 O 0.348876700 0.941215040 -0.095618190 N1 N -0.027355150 0.931810510 0.082366060 N2 N 0.717673940 1.185817490 0.274541240 N3 N 0.319515340 1.029516050 -0.046085670 N4 N 0.045326950 0.771046780 0.104362690 N5 N 0.790355840 1.025053630 0.296538060 N6 N 0.392197150 0.868751970 -0.024088990 #END data_T2_01165 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 19.2168 _cell_length_b 19.2168 _cell_length_c 19.2168 _cell_angle_alpha 114.8784 _cell_angle_beta 114.8784 _cell_angle_gamma 114.8784 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.844298340 0.612825650 0.090392940 C2 C 0.936853160 0.739350250 0.192995580 C3 C 1.041299300 0.814258950 0.236808360 C4 C 1.114133320 0.926609040 0.331080150 C5 C 1.262374270 1.117621780 0.483058440 C6 C 0.815757600 0.561527760 0.129264680 C7 C 0.818370450 0.486887650 0.119491150 C8 C 0.789336230 0.449648600 0.160153440 C9 C 0.749563880 0.364582270 0.213178100 C10 C 0.741778940 0.583123460 0.010271640 C11 C 0.682216300 0.526683480 -0.099539870 C12 C 0.590999110 0.507658020 -0.158935580 C13 C 0.436466740 0.456212670 -0.290574230 C14 C 0.788004870 0.679400570 0.180128090 C15 C 0.906223620 0.775573540 0.241820390 C16 C 0.978995000 0.887942230 0.336124750 C17 C 1.083432580 0.962916600 0.380018460 C18 C 0.785127980 0.597751330 0.178089940 C19 C 0.756065690 0.560571920 0.218808720 C20 C 0.758635590 0.485956230 0.209092080 C21 C 0.711149260 0.619347110 0.059096870 C22 C 0.619911890 0.600367240 -0.000222770 C23 C 0.560298360 0.543965440 -0.109997460 H1 H 0.868093280 0.584692830 0.052471760 H2 H 1.064945140 0.786278290 0.199089920 H3 H 0.842024640 0.458913460 0.081780660 H4 H 0.705880170 0.498716540 -0.137241050 H5 H 1.269189860 1.025126010 0.382697580 H6 H 0.799699550 0.335707730 0.135610830 H7 H 0.513083930 0.419622760 -0.325555580 H8 H 0.764217330 0.707540220 0.218055650 H9 H 0.955330550 0.915913450 0.373822380 H10 H 0.732409420 0.588549450 0.256514180 H11 H 0.596264930 0.628351550 0.037491890 H12 H 1.180145470 1.130432980 0.524638970 H13 H 0.710652590 0.441012370 0.277550160 H14 H 0.424038000 0.524927660 -0.183614860 O1 O 1.352714650 1.213080250 0.553473070 O2 O 0.736057130 0.307564830 0.228928710 O3 O 0.359617630 0.417795210 -0.376775560 N1 N 1.222240860 1.021525380 0.394861350 N2 N 0.783101760 0.376665640 0.163754600 N3 N 0.514986330 0.455127350 -0.267622380 N4 N 1.174283780 1.078240640 0.471306860 N5 N 0.735145350 0.433381440 0.240200810 N6 N 0.467029720 0.511843210 -0.191176330 #END data_T2_01166 loop_ _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 14.2533 _cell_length_b 16.5979 _cell_length_c 9.8213 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610540140 0.386336870 0.298844140 C2 C 0.588932760 0.300462820 0.345892490 C3 C 0.642531590 0.254980350 0.436017240 C4 C 0.610844460 0.177729310 0.466111290 C5 C 0.589609670 0.049012790 0.547844930 C6 C 0.614860670 0.383227280 0.143306640 C7 C 0.690272970 0.407344080 0.063041680 C8 C 0.680397440 0.399715480 -0.077289340 C9 C 0.699411240 0.399499300 -0.310071030 C10 C 0.524041720 0.436696670 0.334296960 C11 C 0.523084000 0.505752710 0.414669850 C12 C 0.436820260 0.543069520 0.435025080 C13 C 0.314851810 0.625801020 0.498810490 C14 C 0.458783470 0.329846780 0.192024660 C15 C 0.506361750 0.269726650 0.287771840 C16 C 0.474571190 0.192458700 0.317792250 C17 C 0.528081460 0.146921680 0.407855620 C18 C 0.532289210 0.352490830 0.085185500 C19 C 0.522310830 0.344821620 -0.055184390 C20 C 0.597634430 0.368907670 -0.135545450 C21 C 0.441470120 0.405960220 0.276175970 C22 C 0.355122900 0.443230610 0.296444160 C23 C 0.354057410 0.512262010 0.376769550 H1 H 0.674677460 0.410208440 0.343990220 H2 H 0.706296530 0.278724960 0.480910050 H3 H 0.754040890 0.431082840 0.107934450 H4 H 0.586855570 0.529484730 0.459562140 H5 H 0.704988840 0.119808020 0.606775870 H6 H 0.805508640 0.440687100 -0.178648400 H7 H 0.453446510 0.647849050 0.561901870 H8 H 0.394647890 0.305970060 0.146881170 H9 H 0.410795550 0.168727240 0.272911540 H10 H 0.458538120 0.321084440 -0.100065210 H11 H 0.291353820 0.419486870 0.251562140 H12 H 0.464942420 0.030453060 0.437810550 H13 H 0.565461560 0.351333850 -0.347614860 H14 H 0.213400240 0.558495030 0.392933970 O1 O 0.600735140 -0.013562150 0.609066510 O2 O 0.732756610 0.407900330 -0.422536570 O3 O 0.270346280 0.679986310 0.550139580 N1 N 0.646351070 0.117482450 0.549910400 N2 N 0.740381030 0.417617310 -0.184763780 N3 N 0.411073680 0.611406830 0.507897390 N4 N 0.517068600 0.069358490 0.458910380 N5 N 0.611098760 0.369492850 -0.275763970 N6 N 0.281791150 0.563282420 0.416897440 #END data_T2_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 11.9868 _cell_length_b 18.9296 _cell_length_c 21.0531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.530343210 0.802195900 0.427496410 C2 C 0.416365160 0.826535480 0.403227550 C3 C 0.397652870 0.871774190 0.352216130 C4 C 0.287273340 0.887572460 0.337547460 C5 C 0.123573010 0.929597990 0.294613450 C6 C 0.534958900 0.822785640 0.497708190 C7 C 0.615983470 0.864880020 0.526160410 C8 C 0.605367130 0.877525110 0.590973290 C9 C 0.625790280 0.913722190 0.694721960 C10 C 0.528194900 0.721421010 0.425774580 C11 C 0.603503850 0.678285470 0.393720800 C12 C 0.587165000 0.605681530 0.398008380 C13 C 0.597022360 0.484544150 0.390049210 C14 C 0.367275630 0.749791180 0.492167540 C15 C 0.327640050 0.798021910 0.438415220 C16 C 0.217174000 0.813773910 0.423792450 C17 C 0.198341930 0.858992590 0.372816900 C18 C 0.446233180 0.794271990 0.532896130 C19 C 0.435502550 0.806879180 0.597737410 C20 C 0.516435520 0.848945350 0.626242930 C21 C 0.439469090 0.692907280 0.460962460 C22 C 0.423024010 0.620285070 0.465297510 C23 C 0.498233820 0.577101670 0.433277750 H1 H 0.599257450 0.824345250 0.400163760 H2 H 0.466179970 0.893788290 0.325038890 H3 H 0.684505910 0.886898770 0.498982440 H4 H 0.672021090 0.700309820 0.366542140 H5 H 0.280024230 0.958063920 0.257425790 H6 H 0.739811710 0.943523440 0.623727160 H7 H 0.713455740 0.550618670 0.344789080 H8 H 0.298356590 0.727645140 0.519498440 H9 H 0.148654250 0.791745620 0.450966390 H10 H 0.366978270 0.784855490 0.624910650 H11 H 0.354494740 0.598266920 0.492470400 H12 H 0.022086630 0.875170790 0.359721570 H13 H 0.481875660 0.860629180 0.726023660 H14 H 0.455519390 0.467725420 0.447086090 O1 O 0.057727650 0.960697070 0.261165330 O2 O 0.661635290 0.941591880 0.742279260 O3 O 0.627009420 0.425539840 0.375906420 N1 N 0.239757200 0.929845910 0.290798570 N2 N 0.669826960 0.916253360 0.633430060 N3 N 0.645194690 0.548737420 0.372533180 N4 N 0.100839230 0.885201810 0.345892270 N5 N 0.530908570 0.871609670 0.688523780 N6 N 0.506276180 0.504093490 0.427626810 #END data_T2_01168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6474 _cell_length_b 27.9151 _cell_length_c 12.175 _cell_angle_alpha 90.0 _cell_angle_beta 75.5718 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274131970 0.363964660 0.107982990 C2 C 0.371681860 0.377288720 0.066245240 C3 C 0.440936970 0.357091410 0.103166310 C4 C 0.525395560 0.374195420 0.054490830 C5 C 0.674639510 0.389484100 0.002043150 C6 C 0.225419710 0.410447120 0.150996090 C7 C 0.171668260 0.418141120 0.259205350 C8 C 0.133086890 0.463140490 0.281825960 C9 C 0.055250880 0.529905920 0.360949540 C10 C 0.243767230 0.349535600 0.002542710 C11 C 0.205477230 0.306005690 -0.014092680 C12 C 0.182368640 0.299767250 -0.116349240 C13 C 0.133094060 0.271967870 -0.267700480 C14 C 0.301148100 0.430327570 -0.044323640 C15 C 0.386381210 0.413396830 -0.016625000 C16 C 0.470837630 0.430540110 -0.065402780 C17 C 0.540129120 0.410387450 -0.028572120 C18 C 0.240119200 0.446555520 0.068125450 C19 C 0.201569410 0.491590590 0.090634470 C20 C 0.147820470 0.499332690 0.198763100 C21 C 0.258466770 0.385643970 -0.080328130 C22 C 0.235378120 0.379454830 -0.182662450 C23 C 0.197102120 0.335959190 -0.199412040 H1 H 0.262717120 0.335918180 0.172352390 H2 H 0.429580380 0.329201810 0.167160530 H3 H 0.160316950 0.390252840 0.323202650 H4 H 0.194131890 0.278119050 0.049908540 H5 H 0.620571460 0.337645030 0.125016750 H6 H 0.053512500 0.466199800 0.453592530 H7 H 0.124800380 0.230056520 -0.121940000 H8 H 0.312568540 0.458374560 -0.108691990 H9 H 0.482186520 0.458423670 -0.129411500 H10 H 0.212923460 0.519475460 0.026628800 H11 H 0.246737720 0.407341480 -0.246664030 H12 H 0.663305000 0.442616780 -0.115899610 H13 H 0.096244090 0.571171490 0.212675800 H14 H 0.167532170 0.335028760 -0.362855510 O1 O 0.752988790 0.387933730 -0.003985410 O2 O 0.008186050 0.556779970 0.427572390 O3 O 0.101829130 0.246619900 -0.328355020 N1 N 0.607534210 0.362313700 0.071188770 N2 N 0.077125390 0.482564340 0.378539050 N3 N 0.143781400 0.261686270 -0.159787920 N4 N 0.630549180 0.418848540 -0.058562250 N5 N 0.100140770 0.539099360 0.248788290 N6 N 0.166796820 0.318221230 -0.289539060 #END data_T2_01169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.876 _cell_length_b 14.8629 _cell_length_c 21.4028 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512086060 0.706097070 0.897583710 C2 C 0.513403940 0.805782070 0.879844570 C3 C 0.564208950 0.847792950 0.842834350 C4 C 0.555959600 0.939501370 0.832054190 C5 C 0.566527560 1.087070830 0.800715230 C6 C 0.510671800 0.702909610 0.969010280 C7 C 0.559185610 0.658408730 1.006995830 C8 C 0.548638240 0.663579170 1.071226360 C9 C 0.554959680 0.651430710 1.178316900 C10 C 0.440312630 0.670038640 0.875806930 C11 C 0.429666480 0.597923120 0.835403390 C12 C 0.359946240 0.575477670 0.821221760 C13 C 0.257058900 0.512365440 0.783592950 C14 C 0.406998420 0.794486170 0.944255910 C15 C 0.456225580 0.853874520 0.905238980 C16 C 0.447900620 0.945619600 0.894489900 C17 C 0.498648290 0.987705640 0.857507590 C18 C 0.453493150 0.751002440 0.994404910 C19 C 0.442876100 0.756236540 1.058651860 C20 C 0.491326940 0.711783620 1.096679960 C21 C 0.383133870 0.718131500 0.901201480 C22 C 0.313357690 0.695750370 0.887059260 C23 C 0.302635030 0.623681800 0.846675100 H1 H 0.556500090 0.668744240 0.877858360 H2 H 0.608363300 0.810644650 0.823218860 H3 H 0.603343210 0.621266180 0.987380780 H4 H 0.473827980 0.560787160 0.815789040 H5 H 0.640599610 0.988706490 0.773958910 H6 H 0.630004930 0.589869130 1.119653670 H7 H 0.357282070 0.462573980 0.758276050 H8 H 0.362586690 0.831844350 0.963980400 H9 H 0.403736410 0.982756220 0.914098780 H10 H 0.398715080 0.793378800 1.078261200 H11 H 0.269200500 0.732898990 0.906669620 H12 H 0.474373520 1.128518780 0.847784210 H13 H 0.463778010 0.729679650 1.193479380 H14 H 0.191055830 0.602385140 0.832102510 O1 O 0.588187970 1.155253530 0.776380610 O2 O 0.574267500 0.631398140 1.230427310 O3 O 0.216065840 0.464213060 0.755776470 N1 N 0.595915390 1.001035380 0.798098750 N2 N 0.586011090 0.627979420 1.121457230 N3 N 0.330911140 0.508892240 0.783447130 N4 N 0.506390500 1.076334280 0.837859010 N5 N 0.496486450 0.703278820 1.161217580 N6 N 0.241386290 0.584191630 0.823207370 #END data_T2_01170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7994 _cell_length_b 10.2997 _cell_length_c 22.9938 _cell_angle_alpha 90.0 _cell_angle_beta 38.9976 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224684580 0.747683840 0.729633690 C2 C 0.319374330 0.627876140 0.690915230 C3 C 0.450682710 0.604696830 0.598264130 C4 C 0.520628470 0.489349770 0.577001590 C5 C 0.676505530 0.316685870 0.506584300 C6 C 0.078035620 0.697110940 0.783375580 C7 C 0.006369610 0.732147660 0.768480850 C8 C -0.126708580 0.675039690 0.824999280 C9 C -0.345517390 0.609873780 0.898133920 C10 C 0.201963030 0.805962250 0.801493160 C11 C 0.234555300 0.932507940 0.801811040 C12 C 0.205772880 0.966927080 0.873539980 C13 C 0.179459040 1.070679630 0.974743970 C14 C 0.115470260 0.583738380 0.856678730 C15 C 0.259950540 0.538673440 0.760040700 C16 C 0.329807100 0.423246410 0.738874370 C17 C 0.461066630 0.399939680 0.646287730 C18 C 0.018611400 0.607907520 0.852501440 C19 C -0.114507020 0.550695190 0.909092420 C20 C -0.186270740 0.585629200 0.894285530 C21 C 0.142538950 0.716758830 0.870619060 C22 C 0.113679090 0.751056430 0.942421860 C23 C 0.146211140 0.877517260 0.942826010 H1 H 0.270844710 0.816968310 0.675938750 H2 H 0.496575850 0.673598980 0.544882640 H3 H 0.052267320 0.801042060 0.715094660 H4 H 0.280457920 1.001393350 0.748419480 H5 H 0.720090410 0.475842690 0.430320830 H6 H -0.215580310 0.744267310 0.788791670 H7 H 0.265065890 1.166115970 0.858912030 H8 H 0.069316450 0.514447610 0.910369200 H9 H 0.283914140 0.354364070 0.792264800 H10 H -0.160395570 0.481805250 0.962478300 H11 H 0.067794640 0.682157530 0.995802710 H12 H 0.547336830 0.216516610 0.631278840 H13 H -0.388336280 0.484943210 0.989751320 H14 H 0.092309230 0.906790520 1.059871300 O1 O 0.779032110 0.246022860 0.448566600 O2 O -0.449916880 0.598592700 0.919401720 O3 O 0.181396870 1.152655580 1.011492330 N1 N 0.650276510 0.436668730 0.493641020 N2 N -0.224927630 0.687734960 0.828940890 N3 N 0.224617740 1.082335900 0.894545950 N4 N 0.557236090 0.297003060 0.601871600 N5 N -0.317967800 0.548068560 0.937171140 N6 N 0.131577660 0.942669590 1.002776340 #END data_T2_01171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8155 _cell_length_b 12.8341 _cell_length_c 16.2865 _cell_angle_alpha 90.0 _cell_angle_beta 73.1176 _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 0.217249870 0.810350710 0.921602600 C2 C 0.221149830 0.858943850 0.834937930 C3 C 0.261232980 0.956096060 0.805497970 C4 C 0.257616920 0.986370240 0.724421430 C5 C 0.270004090 1.071458030 0.597333210 C6 C 0.105964780 0.785295430 0.965507300 C7 C 0.049163650 0.820517480 1.045880660 C8 C -0.051352780 0.788836910 1.074643130 C9 C -0.217787240 0.759575530 1.150267790 C10 C 0.271481200 0.705407110 0.901546830 C11 C 0.353878280 0.673473370 0.928109340 C12 C 0.392598660 0.574626120 0.903042020 C13 C 0.483141580 0.421405130 0.879314480 C14 C 0.139505180 0.691322210 0.829749370 C15 C 0.178848890 0.794180150 0.784960590 C16 C 0.175187260 0.824358290 0.703837250 C17 C 0.215217700 0.921456000 0.674327850 C18 C 0.063663450 0.720531430 0.915529660 C19 C -0.036882920 0.688778460 0.944218740 C20 C -0.093752380 0.723922680 1.024549540 C21 C 0.229179980 0.640643040 0.851569060 C22 C 0.267831980 0.541735130 0.826448130 C23 C 0.350199570 0.509711940 0.852948570 H1 H 0.250106680 0.860658210 0.960420420 H2 H 0.293909590 1.006105320 0.844096300 H3 H 0.081837690 0.870533380 1.084476390 H4 H 0.386549020 0.723497050 0.966702310 H5 H 0.323750970 1.138503470 0.693498470 H6 H -0.122819900 0.852965480 1.199715060 H7 H 0.518887340 0.543387940 0.951640530 H8 H 0.106648070 0.641020290 0.790928050 H9 H 0.142525370 0.774332900 0.665239240 H10 H -0.069547380 0.638759580 0.905618220 H11 H 0.235163800 0.491723730 0.787845170 H12 H 0.200775750 0.950225850 0.548206560 H13 H -0.245795210 0.664685890 1.054424350 H14 H 0.395910650 0.355109290 0.806350100 O1 O 0.288552020 1.136370010 0.540982420 O2 O -0.297985550 0.761324380 1.205868540 O3 O 0.544860390 0.354722360 0.880030140 N1 N 0.289966100 1.076091060 0.676442910 N2 N -0.127754250 0.809015040 1.149945510 N3 N 0.472466190 0.519429730 0.917924120 N4 N 0.223735150 0.974689740 0.598192740 N5 N -0.193985530 0.707614240 1.071695140 N6 N 0.406235110 0.418028670 0.839673580 #END data_T2_01172 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 20.989 _cell_length_b 20.989 _cell_length_c 20.989 _cell_angle_alpha 117.7846 _cell_angle_beta 117.7846 _cell_angle_gamma 117.7846 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.557798490 0.385669930 0.789854990 C2 C 0.466994390 0.321185620 0.657410730 C3 C 0.486208450 0.305037390 0.599850740 C4 C 0.391827500 0.243597490 0.478299970 C5 C 0.267249850 0.150003480 0.281915050 C6 C 0.621167490 0.513655980 0.899873190 C7 C 0.770055460 0.659395700 1.046236630 C8 C 0.805370610 0.759870850 1.128654040 C9 C 0.920144880 0.965083300 1.308696520 C10 C 0.447010470 0.267041570 0.734432380 C11 C 0.449424940 0.205374710 0.741630800 C12 C 0.338225600 0.098385620 0.684838700 C13 C 0.182589050 -0.079301870 0.607949480 C14 C 0.355688700 0.305081630 0.676027730 C15 C 0.357026260 0.277337440 0.595477350 C16 C 0.262518560 0.215844260 0.473869740 C17 C 0.281603640 0.199647250 0.416222510 C18 C 0.511198780 0.469807700 0.837939480 C19 C 0.546363130 0.570201520 0.920254070 C20 C 0.695146820 0.715920940 1.066576680 C21 C 0.337041500 0.223193030 0.672498430 C22 C 0.225734100 0.116181370 0.615649230 C23 C 0.228001970 0.054435460 0.622761390 H1 H 0.643214920 0.419728490 0.837958810 H2 H 0.571131380 0.338891730 0.647679930 H3 H 0.854979730 0.693252970 1.094063060 H4 H 0.534351220 0.239235980 0.789454570 H5 H 0.443107350 0.230246620 0.410050130 H6 H 1.040832860 0.976450530 1.350075020 H7 H 0.365587550 0.020302030 0.708513330 H8 H 0.270271180 0.271022630 0.627918840 H9 H 0.177582420 0.181969450 0.426034700 H10 H 0.461428350 0.536329670 0.872416420 H11 H 0.140801660 0.082314060 0.567809570 H12 H 0.123413200 0.102773160 0.230000020 H13 H 0.721139050 0.848977360 1.170026730 H14 H 0.045895060 -0.107169180 0.528466050 O1 O 0.228888250 0.110452780 0.190605140 O2 O 1.013959190 1.090537930 1.425270140 O3 O 0.127060740 -0.165310080 0.582605580 N1 N 0.380552230 0.212383620 0.395187260 N2 N 0.939657910 0.910376790 1.274467330 N3 N 0.308073610 0.016047690 0.674405160 N4 N 0.208373710 0.143729800 0.298217280 N5 N 0.767479510 0.841723310 1.177497190 N6 N 0.135894750 -0.052606270 0.577434660 #END data_T2_01173 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 42.0013 _cell_length_b 37.0018 _cell_length_c 7.0654 _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 0.336769910 0.744790000 0.482699440 C2 C 0.326245280 0.705599480 0.511587780 C3 C 0.313740670 0.682915040 0.373157870 C4 C 0.305583620 0.648015400 0.428049730 C5 C 0.288623570 0.588937450 0.444960610 C6 C 0.317833580 0.767308740 0.625156960 C7 C 0.298249950 0.796523020 0.582244240 C8 C 0.283015890 0.813535110 0.732677860 C9 C 0.252999590 0.850263310 0.925907710 C10 C 0.371531680 0.746606970 0.546576230 C11 C 0.397101110 0.758400020 0.437564820 C12 C 0.427030920 0.757983690 0.521876690 C13 C 0.480368740 0.762544030 0.593069960 C14 C 0.344514890 0.723067960 0.826676090 C15 C 0.330459380 0.693780550 0.698745880 C16 C 0.322312650 0.658873680 0.753862250 C17 C 0.309807510 0.636168960 0.615642900 C18 C 0.322047650 0.755489740 0.812316300 C19 C 0.306822010 0.772481320 0.962952520 C20 C 0.287239700 0.801688690 0.920271530 C21 C 0.375745790 0.734787920 0.733735620 C22 C 0.405673060 0.734358520 0.818271100 C23 C 0.431254830 0.746137290 0.709469460 H1 H 0.333496000 0.753969310 0.337324540 H2 H 0.310489510 0.692043760 0.228612830 H3 H 0.294996750 0.805650080 0.437697930 H4 H 0.393845450 0.767525270 0.293017190 H5 H 0.286894240 0.618368810 0.190633320 H6 H 0.254283080 0.857615530 0.630943200 H7 H 0.462437120 0.777299950 0.326217740 H8 H 0.347787490 0.713886700 0.972048650 H9 H 0.325570610 0.649746430 0.898404420 H10 H 0.310077950 0.763352460 1.107493490 H11 H 0.408926510 0.725228010 0.962811340 H12 H 0.299145190 0.584009250 0.734730160 H13 H 0.266534470 0.823256660 1.175041190 H14 H 0.474687980 0.742941120 0.870316370 O1 O 0.278091470 0.559583630 0.402501840 O2 O 0.235262010 0.873820980 0.980822020 O3 O 0.508658130 0.768327340 0.580577410 N1 N 0.292801220 0.619019150 0.328568850 N2 N 0.262293560 0.842803940 0.740426050 N3 N 0.456995260 0.767689000 0.455411260 N4 N 0.299399310 0.600514100 0.621604430 N5 N 0.268891460 0.824298740 1.033461720 N6 N 0.463593270 0.749183770 0.748447070 #END data_T2_01174 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 15.2738 _cell_length_b 15.2738 _cell_length_c 15.2738 _cell_angle_alpha 97.7924 _cell_angle_beta 97.7924 _cell_angle_gamma 97.7924 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206702750 0.818859320 0.410143490 C2 C 0.209483240 0.719410130 0.381903170 C3 C 0.139419150 0.656709720 0.332629030 C4 C 0.155383310 0.569128230 0.313654660 C5 C 0.147278890 0.418340000 0.265420070 C6 C 0.232000750 0.837169410 0.512054140 C7 C 0.180868820 0.873500360 0.572248080 C8 C 0.215775720 0.884980400 0.662763190 C9 C 0.242634740 0.917022840 0.816587430 C10 C 0.283313220 0.869756900 0.373332960 C11 C 0.275321660 0.933460790 0.316855410 C12 C 0.353376870 0.972313940 0.290664900 C13 C 0.459869360 1.054871660 0.229094500 C14 C 0.359784160 0.774628290 0.464057300 C15 C 0.292775060 0.695344170 0.411237760 C16 C 0.308845730 0.607756100 0.392299410 C17 C 0.238868770 0.545006280 0.343057380 C18 C 0.315293050 0.813103200 0.541389020 C19 C 0.350297120 0.824546060 0.631919000 C20 C 0.299261270 0.860858330 0.692166200 C21 C 0.366605610 0.845690670 0.402667720 C22 C 0.444748980 0.884506790 0.376526180 C23 C 0.436862190 0.948192110 0.320067550 H1 H 0.142005150 0.837549440 0.387357470 H2 H 0.075096560 0.675302700 0.309968870 H3 H 0.116543000 0.892086990 0.549588660 H4 H 0.210991990 0.952040120 0.294197170 H5 H 0.037697490 0.485297340 0.237285630 H6 H 0.125000230 0.941851270 0.741879830 H7 H 0.323871430 1.068030410 0.204018810 H8 H 0.424479220 0.755932190 0.486842150 H9 H 0.373176940 0.589175800 0.414949590 H10 H 0.414625170 0.805959530 0.654569940 H11 H 0.509073340 0.865913280 0.399178750 H12 H 0.279839360 0.415333610 0.322565610 H13 H 0.367143070 0.871889560 0.827160370 H14 H 0.566013750 0.998068050 0.289300440 O1 O 0.119751800 0.341730270 0.230664590 O2 O 0.234423270 0.941393570 0.893414750 O3 O 0.495624390 1.107111610 0.186962270 N1 N 0.101610170 0.491546240 0.267111540 N2 N 0.183266110 0.918588350 0.739102750 N3 N 0.369290040 1.036634170 0.236020620 N4 N 0.232021200 0.453865870 0.313040950 N5 N 0.313676920 0.880907460 0.785032310 N6 N 0.499701070 0.998953320 0.281950000 #END data_T2_01175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.5062 _cell_length_b 30.1927 _cell_length_c 9.6417 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.679247540 0.388021690 0.677844560 C2 C 0.733576490 0.362651750 0.641576870 C3 C 0.776979580 0.377546840 0.555183370 C4 C 0.823114470 0.349398390 0.535220940 C5 C 0.907066800 0.316235600 0.469346590 C6 C 0.629721860 0.357899080 0.636679110 C7 C 0.585779940 0.368794310 0.546148420 C8 C 0.544548600 0.336646590 0.522063450 C9 C 0.467263140 0.296106950 0.448597990 C10 C 0.677758380 0.391149330 0.836152040 C11 C 0.674231430 0.430003300 0.913346120 C12 C 0.673429890 0.425821390 1.057024130 C13 C 0.670764750 0.436895090 1.293180160 C14 C 0.684091390 0.311443380 0.796083650 C15 C 0.736211960 0.320985430 0.705911070 C16 C 0.782340590 0.292791980 0.686047490 C17 C 0.825756100 0.307635210 0.599704750 C18 C 0.632357330 0.316232470 0.701013520 C19 C 0.591141130 0.284038540 0.677013830 C20 C 0.547190160 0.294883270 0.586547020 C21 C 0.680393920 0.349482710 0.900486650 C22 C 0.679592470 0.345247970 1.044210590 C23 C 0.676071500 0.384058330 1.121507890 H1 H 0.677201890 0.420385310 0.627870450 H2 H 0.774943670 0.409728230 0.505511200 H3 H 0.583746230 0.400974420 0.496467570 H4 H 0.672200090 0.462181900 0.863654850 H5 H 0.884190290 0.379631600 0.398447820 H6 H 0.481545930 0.361205490 0.379463840 H7 H 0.667865120 0.490095370 1.152665650 H8 H 0.686139940 0.279078930 0.846051760 H9 H 0.784375860 0.260614830 0.735746760 H10 H 0.593178520 0.251860130 0.726704540 H11 H 0.681631940 0.313067980 1.093890940 H12 H 0.891852150 0.258501270 0.585476890 H13 H 0.489206760 0.240075380 0.566494930 H14 H 0.675525730 0.368964900 1.339694780 O1 O 0.952698720 0.309453530 0.415163910 O2 O 0.423848480 0.285253970 0.390243120 O3 O 0.668573660 0.454542120 1.405788800 N1 N 0.872624470 0.353668750 0.457442220 N2 N 0.496000970 0.336430870 0.439669270 N3 N 0.670262330 0.456991150 1.162905990 N4 N 0.876750880 0.288431330 0.558171180 N5 N 0.500127550 0.271193300 0.540397470 N6 N 0.674388980 0.391753590 1.263634670 #END data_T2_01176 loop_ _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 22.0853 _cell_length_b 19.2203 _cell_length_c 15.8139 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342222350 0.033774910 0.074449870 C2 C 0.374589140 0.027524680 0.159629690 C3 C 0.393123330 -0.034114730 0.197879050 C4 C 0.421996550 -0.028766040 0.275793960 C5 C 0.470761670 -0.048144650 0.402289760 C6 C 0.283392610 0.073293370 0.091759980 C7 C 0.225222610 0.050143980 0.072938060 C8 C 0.177377210 0.093995430 0.093760820 C9 C 0.084560260 0.145676380 0.114880210 C10 C 0.381269710 0.082023760 0.020190880 C11 C 0.405419310 0.066204840 -0.058792550 C12 C 0.439917250 0.117385350 -0.098141810 C13 C 0.499075260 0.182591420 -0.188072640 C14 C 0.360615570 0.152976220 0.144990370 C15 C 0.384596900 0.092382310 0.198010700 C16 C 0.413480490 0.097814210 0.275951320 C17 C 0.432027610 0.036242350 0.314264200 C18 C 0.293400350 0.138151370 0.130141330 C19 C 0.245580030 0.182074260 0.151011270 C20 C 0.187408120 0.159003930 0.132231290 C21 C 0.391277560 0.146881800 0.058572220 C22 C 0.425776490 0.198134390 0.019280260 C23 C 0.449948300 0.182393620 -0.059671710 H1 H 0.334449310 -0.016603880 0.044640200 H2 H 0.385397670 -0.084202530 0.168229580 H3 H 0.217496400 0.000053900 0.043294600 H4 H 0.397692210 0.016112080 -0.088429000 H5 H 0.446131160 -0.130461500 0.321777060 H6 H 0.092563440 0.046985160 0.058644840 H7 H 0.472059810 0.080772980 -0.218692340 H8 H 0.368389430 0.203352810 0.174805120 H9 H 0.421213230 0.147906390 0.305586220 H10 H 0.253312210 0.232164190 0.180652070 H11 H 0.433507510 0.248221870 0.048927920 H12 H 0.475225290 0.058089320 0.433356690 H13 H 0.121657240 0.235536840 0.170222820 H14 H 0.501152860 0.269324490 -0.107113430 O1 O 0.494921800 -0.076795970 0.461522560 O2 O 0.030534720 0.156272160 0.115906520 O3 O 0.528983340 0.200646250 -0.248350810 N1 N 0.445787500 -0.078586500 0.330206040 N2 N 0.115064590 0.087390360 0.084087070 N3 N 0.470022220 0.119002620 -0.175340380 N4 N 0.461456820 0.022961840 0.390299600 N5 N 0.130733820 0.188938560 0.144181170 N6 N 0.485691640 0.220550930 -0.115246380 #END data_T2_01177 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 23.7177 _cell_length_b 23.7177 _cell_length_c 25.1867 _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 -0.039875030 0.394850090 0.378836500 C2 C -0.051557750 0.456996280 0.390785640 C3 C -0.012229200 0.496313020 0.408424450 C4 C -0.031297180 0.551024520 0.417033460 C5 C -0.040995220 0.645280310 0.436876620 C6 C -0.080773740 0.361045870 0.413362740 C7 C -0.066017430 0.319667130 0.449997030 C8 C -0.109663960 0.293662240 0.477599960 C9 C -0.164720440 0.238950580 0.532489590 C10 C -0.058346370 0.385225410 0.321357090 C11 C -0.024725890 0.364200140 0.280624730 C12 C -0.049501820 0.358558420 0.230842080 C13 C -0.069730180 0.341432110 0.142909180 C14 C -0.143778690 0.422221050 0.362755930 C15 C -0.108091850 0.471888750 0.382036110 C16 C -0.127227060 0.526606450 0.390626830 C17 C -0.087962710 0.565951650 0.408263580 C18 C -0.137308210 0.375938450 0.404613250 C19 C -0.181016470 0.349960980 0.432199230 C20 C -0.166329620 0.308589370 0.468830210 C21 C -0.114880850 0.400118050 0.312607520 C22 C -0.139724330 0.394493730 0.262827140 C23 C -0.106167210 0.373485500 0.222072200 H1 H 0.004037690 0.383284090 0.385633560 H2 H 0.031433040 0.484809550 0.415176230 H3 H -0.022354960 0.308166590 0.456751950 H4 H 0.018936800 0.352702850 0.287383470 H5 H 0.036886310 0.603628180 0.444009920 H6 H -0.076384700 0.231628340 0.531539690 H7 H 0.010581910 0.325464070 0.174881640 H8 H -0.187690900 0.433790350 0.355960770 H9 H -0.170888260 0.538106540 0.383863990 H10 H -0.224677460 0.361463930 0.425439510 H11 H -0.183385260 0.405999680 0.256071310 H12 H -0.127466850 0.646923050 0.418573810 H13 H -0.240738140 0.274922060 0.506102980 H14 H -0.153771730 0.368757800 0.149445800 O1 O -0.030704540 0.693209880 0.450256030 O2 O -0.179478970 0.204608070 0.565215760 O3 O -0.065252070 0.327862170 0.096769080 N1 N -0.004038620 0.599610790 0.434227000 N2 N -0.109990300 0.251653050 0.516106730 N3 N -0.028648420 0.339408560 0.182499770 N4 N -0.092554730 0.622928140 0.420527720 N5 N -0.198506420 0.274970630 0.502407740 N6 N -0.117164590 0.362726180 0.168800600 #END data_T2_01178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.482 _cell_length_b 16.0655 _cell_length_c 22.5911 _cell_angle_alpha 90.0 _cell_angle_beta 115.8439 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144739700 0.226733650 0.202836550 C2 C 0.140779470 0.138906000 0.176140570 C3 C -0.024299030 0.086973010 0.149094170 C4 C 0.002778860 0.008983630 0.127487010 C5 C -0.031136960 -0.123590300 0.085244700 C6 C 0.304793030 0.225935410 0.273992780 C7 C 0.277655230 0.247188030 0.329248910 C8 C 0.442710170 0.242408910 0.389959740 C9 C 0.663431140 0.244957190 0.499632210 C10 C 0.222460710 0.283687720 0.164988360 C11 C 0.126057940 0.353479830 0.128567230 C12 C 0.221821430 0.397246880 0.097574390 C13 C 0.314654110 0.489388290 0.037996460 C14 C 0.486655310 0.180408930 0.212515810 C15 C 0.326816220 0.113700830 0.181407070 C16 C 0.354124290 0.035702150 0.159806890 C17 C 0.189248050 -0.016280150 0.132765720 C18 C 0.490830980 0.200729990 0.279259390 C19 C 0.656082360 0.195916490 0.339961680 C20 C 0.629179870 0.217144950 0.395238640 C21 C 0.408498690 0.258482300 0.170254870 C22 C 0.504483110 0.302208550 0.139280090 C23 C 0.408290240 0.371983220 0.102853050 H1 H 0.000234810 0.246308890 0.198745480 H2 H -0.167976440 0.106446420 0.145022870 H3 H 0.133974640 0.266655240 0.325178380 H4 H -0.017626190 0.372939860 0.124497840 H5 H -0.272248690 -0.059306780 0.087933810 H6 H 0.363634350 0.278107670 0.467305680 H7 H 0.044308560 0.501866090 0.044669990 H8 H 0.631155850 0.160828230 0.216606150 H9 H 0.497801820 0.016242740 0.163870030 H10 H 0.799756810 0.176451020 0.344025620 H11 H 0.648154780 0.282736110 0.143345480 H12 H 0.268588100 -0.132582280 0.103244250 H13 H 0.904472990 0.204833990 0.482616470 H14 H 0.585147750 0.428591590 0.059981630 O1 O -0.101353590 -0.189826170 0.060459410 O2 O 0.733842080 0.253355010 0.558738220 O3 O 0.314416980 0.547238900 0.003628610 N1 N -0.126953340 -0.056852500 0.098704420 N2 N 0.467836560 0.258748650 0.453564540 N3 N 0.169173610 0.468062890 0.058256370 N4 N 0.164326520 -0.096316490 0.106950160 N5 N 0.759116350 0.219284110 0.461810410 N6 N 0.460453540 0.428598430 0.066502060 #END data_T2_01179 loop_ _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 12.7441 _cell_length_b 18.5924 _cell_length_c 10.1339 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766218100 0.814541630 0.332205950 C2 C 0.755134220 0.801514570 0.183817920 C3 C 0.769165410 0.736080780 0.119489170 C4 C 0.755421600 0.735365430 -0.016690890 C5 C 0.742204290 0.705789780 -0.236667770 C6 C 0.847903450 0.874235300 0.347653380 C7 C 0.939969490 0.869961270 0.421105900 C8 C 1.004268530 0.930422070 0.422747330 C9 C 1.135069320 1.013748420 0.457136950 C10 C 0.661796880 0.846627380 0.377764310 C11 C 0.597356680 0.819123060 0.476496360 C12 C 0.505108740 0.856343760 0.503414950 C13 C 0.346985280 0.896776200 0.584449850 C14 C 0.716783140 0.929703690 0.204415570 C15 C 0.728236550 0.864174420 0.114287270 C16 C 0.714452000 0.863539180 -0.021945750 C17 C 0.728461320 0.798170950 -0.086383230 C18 C 0.821005760 0.936895560 0.278122180 C19 C 0.885255480 0.997420920 0.279669270 C20 C 0.977308530 0.993227750 0.353054750 C21 C 0.634899000 0.909287660 0.308233060 C22 C 0.542643190 0.946582070 0.335060580 C23 C 0.478148490 0.919149140 0.433722830 H1 H 0.787111610 0.765869930 0.386209530 H2 H 0.789929240 0.687688820 0.173196460 H3 H 0.960737720 0.821567490 0.474805010 H4 H 0.618130420 0.770727260 0.530186160 H5 H 0.781240700 0.628763830 -0.092928470 H6 H 1.140903880 0.910703130 0.542262500 H7 H 0.419410990 0.803605340 0.658788600 H8 H 0.695891500 0.978373180 0.150404160 H9 H 0.693669060 0.911932430 -0.075637460 H10 H 0.864476920 1.045812420 0.225969540 H11 H 0.521870400 0.994971840 0.281351920 H12 H 0.703045100 0.810925420 -0.295065030 H13 H 1.062707720 1.092865610 0.340128550 H14 H 0.341216450 0.985767960 0.456653890 O1 O 0.742349150 0.672115510 -0.338903050 O2 O 1.214736230 1.042427090 0.495390960 O3 O 0.267099510 0.901755850 0.648426910 N1 N 0.763148740 0.680630970 -0.109684830 N2 N 1.099580220 0.944349560 0.484448350 N3 N 0.424726110 0.844184870 0.593472940 N4 N 0.721034590 0.778738220 -0.218549800 N5 N 1.057466500 1.042456740 0.375582670 N6 N 0.382612030 0.942292100 0.484607240 #END data_T2_01180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.1088 _cell_length_b 19.2948 _cell_length_c 9.4891 _cell_angle_alpha 78.1634 _cell_angle_beta 124.7827 _cell_angle_gamma 137.1705 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.466176020 0.244137580 0.784618800 C2 C 0.419441290 0.297973290 0.692679460 C3 C 0.350371040 0.290134630 0.509635410 C4 C 0.316616370 0.345381400 0.452172940 C5 C 0.238928690 0.419823690 0.291292400 C6 C 0.652037110 0.337731720 0.954936430 C7 C 0.778602920 0.363344260 0.992456100 C8 C 0.940519750 0.452040650 1.155615090 C9 C 1.223933810 0.588200170 1.401899320 C10 C 0.369999140 0.173433940 0.859068590 C11 C 0.259364150 0.060890680 0.815918870 C12 C 0.184012790 0.011396800 0.898374650 C13 C 0.029520080 -0.107486900 0.995705580 C14 C 0.529009360 0.356355240 1.008105210 C15 C 0.453628990 0.359030910 0.814278870 C16 C 0.419913260 0.414334100 0.756984450 C17 C 0.350883430 0.406580940 0.574054970 C18 C 0.686225220 0.398789900 1.076536620 C19 C 0.848145720 0.487545070 1.239807450 C20 C 0.974787340 0.513240620 1.277497490 C21 C 0.404187000 0.234492030 0.980668740 C22 C 0.328906940 0.185090970 1.063269050 C23 C 0.218279740 0.072596150 1.020256450 H1 H 0.439620460 0.196713170 0.690163320 H2 H 0.323956640 0.242969360 0.415726230 H3 H 0.752191360 0.316184640 0.898540230 H4 H 0.232956520 0.013737850 0.721995570 H5 H 0.211088560 0.320965730 0.165666070 H6 H 1.112859630 0.475107340 1.182438450 H7 H 0.019356120 -0.161788900 0.810532570 H8 H 0.555563890 0.403783070 1.102552610 H9 H 0.446305130 0.461479560 0.850898760 H10 H 0.874540460 0.534696120 1.333715270 H11 H 0.355306390 0.232249040 1.157170400 H12 H 0.310477200 0.498469660 0.519173540 H13 H 1.212248890 0.652610280 1.535948970 H14 H 0.118747650 0.015715640 1.164043470 O1 O 0.186564910 0.444034780 0.168795200 O2 O 1.370977520 0.646481020 1.504269220 O3 O -0.065279860 -0.190040080 1.015776290 N1 N 0.249308730 0.354834990 0.283020140 N2 N 1.092817010 0.499027040 1.234081760 N3 N 0.070015570 -0.096706310 0.886253460 N4 N 0.302836590 0.450433530 0.473409660 N5 N 1.146345260 0.594626160 1.424470910 N6 N 0.123543410 -0.001107380 1.076642650 #END data_T2_01181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.8116 _cell_length_b 18.9806 _cell_length_c 33.7467 _cell_angle_alpha 90.0 _cell_angle_beta 140.6015 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397358560 1.194753780 0.849114610 C2 C 0.522524220 1.156317280 0.880227950 C3 C 0.622314930 1.184694980 0.892579960 C4 C 0.728642330 1.140954310 0.921364050 C5 C 0.922021730 1.091707560 0.967303680 C6 C 0.279071390 1.150349300 0.792375960 C7 C 0.174110080 1.173704550 0.730836110 C8 C 0.075636120 1.124941740 0.685715120 C9 C -0.108952660 1.066431580 0.595265620 C10 C 0.398412100 1.189855200 0.894739570 C11 C 0.393853260 1.246429280 0.919290960 C12 C 0.395817940 1.230893910 0.960285610 C13 C 0.396605700 1.233707810 1.028773030 C14 C 0.408951240 1.066445710 0.878350620 C15 C 0.528831630 1.086504760 0.896135280 C16 C 0.635145340 1.042686980 0.924937640 C17 C 0.734964500 1.070979490 0.937308400 C18 C 0.285378820 1.080536290 0.808283320 C19 C 0.186940880 1.031695040 0.763194180 C20 C 0.081958130 1.054966690 0.701659340 C21 C 0.404719690 1.120042170 0.910647040 C22 C 0.406683760 1.104420540 0.951648710 C23 C 0.402140050 1.160919270 0.976229950 H1 H 0.392462550 1.248979690 0.836758950 H2 H 0.617442910 1.238614310 0.880298450 H3 H 0.169242920 1.227622380 0.718553690 H4 H 0.388991290 1.300345350 0.907007270 H5 H 0.869010190 1.196472180 0.935430430 H6 H -0.074856070 1.173333990 0.594829740 H7 H 0.388013690 1.326473430 0.991712830 H8 H 0.413853800 1.012218830 0.890706790 H9 H 0.640016780 0.988772650 0.937227100 H10 H 0.191817000 0.977779230 0.775482730 H11 H 0.411564370 1.050502840 0.963935740 H12 H 0.887347200 0.993516550 0.981675540 H13 H -0.056521420 0.970378570 0.641074610 H14 H 0.406347760 1.123517560 1.037956890 O1 O 1.027066710 1.083833080 0.988270720 O2 O -0.212646930 1.053444840 0.540915530 O3 O 0.395318740 1.254583190 1.062200050 N1 N 0.842547350 1.151950630 0.939977110 N2 N -0.040322150 1.130304700 0.621382770 N3 N 0.392595040 1.273547350 0.992604160 N4 N 0.852423060 1.042644360 0.964883490 N5 N -0.030446120 1.020998230 0.646289030 N6 N 0.402471250 1.164240860 1.017510610 #END data_T2_01182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.065 _cell_length_b 12.6386 _cell_length_c 10.0458 _cell_angle_alpha 90.0 _cell_angle_beta 102.9867 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333980190 0.367627460 0.293516340 C2 C 0.335990430 0.371767450 0.141800730 C3 C 0.447655720 0.349834950 0.086024520 C4 C 0.428652060 0.358068370 -0.055097720 C5 C 0.450640250 0.360115000 -0.278297640 C6 C 0.287148550 0.476992110 0.329501180 C7 C 0.357744730 0.543569190 0.431581390 C8 C 0.297653130 0.640324160 0.448357270 C9 C 0.243806470 0.805726900 0.516572260 C10 C 0.219788290 0.290803410 0.305437560 C11 C 0.233756500 0.200802620 0.387239950 C12 C 0.117027720 0.140937760 0.383724000 C13 C -0.041346560 0.017281580 0.414481880 C14 C 0.101462130 0.421286090 0.141710010 C15 C 0.209476990 0.400963130 0.059202940 C16 C 0.190310700 0.409222840 -0.081990650 C17 C 0.301844510 0.387331840 -0.137887570 C18 C 0.160634380 0.506188120 0.246902820 C19 C 0.100397090 0.602957670 0.263564230 C20 C 0.170845440 0.669588020 0.365567250 C21 C 0.093273990 0.319999270 0.222839100 C22 C -0.023589650 0.260191000 0.219223850 C23 C -0.009779620 0.170201120 0.300934370 H1 H 0.432250680 0.344950590 0.357670060 H2 H 0.545356640 0.327277850 0.149820790 H3 H 0.455450680 0.521016000 0.495370890 H4 H 0.331468430 0.178254300 0.451021890 H5 H 0.614854660 0.320576820 -0.116331070 H6 H 0.425491210 0.728530560 0.611383480 H7 H 0.164446030 0.006705020 0.517890810 H8 H 0.003195790 0.443964310 0.077549140 H9 H 0.092597110 0.431761680 -0.145777120 H10 H 0.002688450 0.625500380 0.199771150 H11 H -0.121292630 0.282738960 0.155423650 H12 H 0.247061080 0.405453060 -0.356455730 H13 H 0.057696070 0.813406500 0.371261220 H14 H -0.203348400 0.091582570 0.277768260 O1 O 0.497796290 0.353164840 -0.378696440 O2 O 0.249071950 0.888979250 0.577119020 O3 O -0.093788080 -0.059095530 0.454308420 N1 N 0.516215100 0.342181320 -0.142391090 N2 N 0.339096350 0.723782180 0.538289800 N3 N 0.094911600 0.048618990 0.450871120 N4 N 0.318131480 0.387893180 -0.271715450 N5 N 0.141013070 0.769494480 0.408964860 N6 N -0.103171990 0.094331000 0.321546060 #END data_T2_01183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.0789 _cell_length_b 14.4131 _cell_length_c 20.2559 _cell_angle_alpha 90.0 _cell_angle_beta 155.691 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245533910 0.699950430 0.250271710 C2 C 0.169826450 0.733089250 0.144294330 C3 C 0.097037860 0.688050740 0.008613670 C4 C 0.035079400 0.729623800 -0.071744510 C5 C -0.084009990 0.768547020 -0.244236540 C6 C 0.271755360 0.779227150 0.253547060 C7 C 0.284684550 0.772997770 0.209731520 C8 C 0.308471110 0.853386070 0.221277840 C9 C 0.347635120 0.963936110 0.218418390 C10 C 0.308226570 0.692905660 0.420347530 C11 C 0.351798160 0.614084040 0.516757940 C12 C 0.406228560 0.621860180 0.668556030 C13 C 0.501944970 0.598396910 0.924539850 C14 C 0.264838040 0.854045500 0.348768800 C15 C 0.180330010 0.816932510 0.197887000 C16 C 0.118403280 0.858599100 0.117627940 C17 C 0.045607350 0.813661960 -0.018027250 C18 C 0.282258900 0.863071030 0.307139860 C19 C 0.306050040 0.943547910 0.318746700 C20 C 0.318998990 0.937424550 0.274994890 C21 C 0.318730120 0.776749500 0.473940470 C22 C 0.373163550 0.784633340 0.625772410 C23 C 0.416756540 0.705898130 0.722273280 H1 H 0.237372660 0.634826130 0.208639130 H2 H 0.088932200 0.623293580 -0.032760770 H3 H 0.276573000 0.708242540 0.168345110 H4 H 0.343679830 0.549331150 0.475357440 H5 H -0.070615110 0.647387700 -0.276188110 H6 H 0.324564900 0.826264320 0.147389510 H7 H 0.465816490 0.491611970 0.793814320 H8 H 0.272993850 0.919170550 0.390391580 H9 H 0.126521080 0.923347600 0.159032910 H10 H 0.314162080 1.008298340 0.360139940 H11 H 0.381269110 0.849386350 0.667151920 H12 H -0.040079960 0.891132780 -0.120386550 H13 H 0.355101940 1.070009340 0.303194450 H14 H 0.496352900 0.735357800 0.949617320 O1 O -0.152681940 0.766837330 -0.354324230 O2 O 0.366370060 1.001777180 0.202035620 O3 O 0.551885840 0.562231330 1.051059690 N1 N -0.043499320 0.704118680 -0.208061800 N2 N 0.326135490 0.871440760 0.188124710 N3 N 0.458277010 0.558421440 0.792796440 N4 N -0.027053770 0.835393000 -0.124151030 N5 N 0.342580570 1.002715340 0.272034500 N6 N 0.474722190 0.689695980 0.876706620 #END data_T2_01184 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 17.2097 _cell_length_b 11.6036 _cell_length_c 13.8326 _cell_angle_alpha 90.0 _cell_angle_beta 100.8539 _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 0.763949260 0.725684640 0.500202960 C2 C 0.754553750 0.598077070 0.472726790 C3 C 0.796352310 0.507195070 0.523784880 C4 C 0.779086140 0.396767410 0.486740560 C5 C 0.773020100 0.201488630 0.456825250 C6 C 0.783641790 0.787198580 0.410013430 C7 C 0.849912440 0.855367510 0.408321310 C8 C 0.857116840 0.904034260 0.318517740 C9 C 0.896205100 1.002377220 0.191242100 C10 C 0.681768840 0.768030690 0.510683960 C11 C 0.662374320 0.820038310 0.593653040 C12 C 0.583892810 0.852530020 0.588534300 C13 C 0.464839100 0.921013960 0.617553680 C14 C 0.658844580 0.690953840 0.343454160 C15 C 0.697366120 0.579180210 0.387439640 C16 C 0.680025100 0.468756040 0.350299450 C17 C 0.721765550 0.377826570 0.401255150 C18 C 0.726453890 0.768301550 0.324725650 C19 C 0.733584030 0.816927850 0.234834080 C20 C 0.799796300 0.885093380 0.233031990 C21 C 0.624580820 0.749133580 0.425396210 C22 C 0.546046660 0.781598970 0.420166670 C23 C 0.526572280 0.833589280 0.503049120 H1 H 0.808370320 0.740359010 0.566448930 H2 H 0.840512810 0.521794980 0.589657550 H3 H 0.894076270 0.869960360 0.474192120 H4 H 0.706542210 0.834623230 0.659521540 H5 H 0.850938420 0.271783840 0.577840410 H6 H 0.963710270 1.005008840 0.334700870 H7 H 0.568797060 0.930491410 0.724991990 H8 H 0.614425460 0.676272100 0.277207710 H9 H 0.635852620 0.454166720 0.284436240 H10 H 0.689414830 0.802331650 0.168969030 H11 H 0.501881560 0.766995370 0.354298970 H12 H 0.684685340 0.216847410 0.329897720 H13 H 0.797456510 0.950074970 0.086758130 H14 H 0.402544220 0.875557240 0.477048350 O1 O 0.785497190 0.098879080 0.463909040 O2 O 0.933610410 1.061932660 0.144563980 O3 O 0.414917920 0.964044400 0.657188730 N1 N 0.808930280 0.289095670 0.518571110 N2 N 0.914421310 0.974930520 0.291138540 N3 N 0.545032420 0.905261060 0.656198430 N4 N 0.719390840 0.259508600 0.385036070 N5 N 0.824882170 0.945342900 0.157603240 N6 N 0.455493000 0.875673400 0.522663180 #END data_T2_01185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.4774 _cell_length_b 30.3505 _cell_length_c 23.984 _cell_angle_alpha 90.0 _cell_angle_beta 130.5292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493019960 1.105227810 0.041612620 C2 C 0.572574750 1.130302360 0.112809220 C3 C 0.589448860 1.114899100 0.171968740 C4 C 0.665816340 1.142848230 0.231996910 C5 C 0.780757800 1.175508050 0.342404760 C6 C 0.352473280 1.134722170 -0.020579350 C7 C 0.184219500 1.123038670 -0.073603100 C8 C 0.075427610 1.154707040 -0.125786080 C9 C -0.151334580 1.194227060 -0.222468930 C10 C 0.626418790 1.103400020 0.033650560 C11 C 0.688559000 1.065379060 0.026256280 C12 C 0.810225370 1.070703280 0.019720410 C13 C 1.008801620 1.061602910 0.007287880 C14 C 0.598875130 1.182355990 0.043135080 C15 C 0.630170640 1.172267850 0.113637480 C16 C 0.706606700 1.200262530 0.173653720 C17 C 0.723546250 1.184911270 0.232827150 C18 C 0.410069350 1.176687970 -0.019751080 C19 C 0.301378700 1.208403020 -0.071917970 C20 C 0.133157180 1.196770230 -0.124955910 C21 C 0.684015170 1.145365820 0.034478910 C22 C 0.805717160 1.150742940 0.027941280 C23 C 0.867955200 1.112766220 0.020550630 H1 H 0.448283110 1.072631800 0.040971210 H2 H 0.544977920 1.082486780 0.171327890 H3 H 0.139745550 1.090627560 -0.074240800 H4 H 0.644080880 1.032969370 0.025622020 H5 H 0.677199080 1.111827660 0.315848630 H6 H -0.176130100 1.128963340 -0.201298930 H7 H 0.885991080 1.007547500 0.009061250 H8 H 0.643612740 1.214952800 0.043780410 H9 H 0.751099950 1.232670860 0.174292730 H10 H 0.345868910 1.240812540 -0.071275900 H11 H 0.850202610 1.183153970 0.028586400 H12 H 0.844639260 1.233827760 0.318256750 H13 H -0.008690300 1.250963230 -0.198892220 H14 H 1.053428720 1.129547740 0.011467750 O1 O 0.828292520 1.181929570 0.403146430 O2 O -0.292494470 1.204434330 -0.276097690 O3 O 1.102543220 1.044962840 0.000205950 N1 N 0.701950960 1.138096650 0.298655200 N2 N -0.096245670 1.154127340 -0.185071120 N3 N 0.897203370 1.040558080 0.011672600 N4 N 0.792129760 1.203802500 0.299952080 N5 N -0.006067220 1.219833330 -0.183774020 N6 N 0.987382370 1.106264080 0.012969770 #END data_T2_01186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.3836 _cell_length_b 18.1971 _cell_length_c 21.6332 _cell_angle_alpha 90.0 _cell_angle_beta 125.5239 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747394380 0.304688660 0.211334500 C2 C 0.696153400 0.315123300 0.131520330 C3 C 0.546892400 0.359369610 0.074727890 C4 C 0.523795690 0.361491050 0.005658400 C5 C 0.426051260 0.383787740 -0.116467290 C6 C 0.736100320 0.222012690 0.221076330 C7 C 0.620413390 0.187944690 0.239595420 C8 C 0.630919140 0.111736500 0.245862050 C9 C 0.595209790 -0.010520390 0.262780530 C10 C 0.963498020 0.325681530 0.266498210 C11 C 1.039005730 0.378803170 0.323188470 C12 C 1.240746820 0.389810040 0.367630320 C13 C 1.557977850 0.428519160 0.455001350 C14 C 0.971930610 0.229737230 0.189524400 C15 C 0.818324060 0.274342130 0.119653570 C16 C 0.795403500 0.276415340 0.050589140 C17 C 0.646250410 0.320615110 -0.006235950 C18 C 0.858271520 0.181231210 0.209209420 C19 C 0.868926930 0.104989640 0.215456290 C20 C 0.753373700 0.070860320 0.233967570 C21 C 1.085669470 0.284900120 0.254631310 C22 C 1.287517690 0.295848420 0.299049470 C23 C 1.363201370 0.348934220 0.355736040 H1 H 0.652494840 0.336365480 0.220549360 H2 H 0.452556250 0.390868990 0.083899150 H3 H 0.526065430 0.219443350 0.248760930 H4 H 0.944643730 0.410300760 0.332347340 H5 H 0.285109650 0.433216700 -0.072439680 H6 H 0.439990230 0.072227550 0.274770350 H7 H 1.321382080 0.474175950 0.450730750 H8 H 1.066821390 0.198061100 0.180304350 H9 H 0.889773720 0.244923710 0.041430360 H10 H 0.963285540 0.073497250 0.206291860 H11 H 1.381862490 0.264354630 0.289878640 H12 H 0.640277950 0.314659770 -0.106938370 H13 H 0.795161570 -0.046329780 0.240273420 H14 H 1.676551120 0.355617790 0.416233120 O1 O 0.338262260 0.407387330 -0.180624830 O2 O 0.541706000 -0.066747100 0.275421540 O3 O 1.699347850 0.461190930 0.506525910 N1 N 0.392718810 0.398971940 -0.061647020 N2 N 0.537570580 0.061306760 0.263117590 N3 N 1.362013790 0.437265320 0.427722930 N4 N 0.584003010 0.335120480 -0.080226900 N5 N 0.728853820 -0.002544850 0.244537210 N6 N 1.553297630 0.373413820 0.409142630 #END data_T2_01187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.2844 _cell_length_b 12.5111 _cell_length_c 12.6382 _cell_angle_alpha 90.0 _cell_angle_beta 107.0377 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347290060 0.933459550 0.544601650 C2 C 0.371077330 0.825229450 0.560861430 C3 C 0.378920210 0.760492780 0.654161160 C4 C 0.401204590 0.664500630 0.652849140 C5 C 0.436037390 0.500986620 0.691748250 C6 C 0.379979230 1.013427940 0.519346820 C7 C 0.395315000 1.106972350 0.577740720 C8 C 0.425089330 1.169299170 0.541505420 C9 C 0.473738410 1.297969290 0.515944970 C10 C 0.308369660 0.923709210 0.438453160 C11 C 0.263491770 0.941771050 0.428838260 C12 C 0.233038020 0.928588060 0.324581620 C13 C 0.170530670 0.917891760 0.173482970 C14 C 0.372971340 0.877878470 0.376236660 C15 C 0.385050480 0.794987880 0.469253740 C16 C 0.407343500 0.698977130 0.467819070 C17 C 0.415210200 0.634188660 0.561028470 C18 C 0.393952550 0.983186170 0.427738640 C19 C 0.423738630 1.045455860 0.391396770 C20 C 0.439095110 1.138987260 0.449684710 C21 C 0.322342920 0.893467310 0.346844860 C22 C 0.291915300 0.880255080 0.242495400 C23 C 0.247043570 0.898276190 0.232761090 H1 H 0.336437440 0.956946970 0.615759400 H2 H 0.368123980 0.783849370 0.724903410 H3 H 0.384521580 1.130325080 0.648488310 H4 H 0.252701730 0.965119640 0.499592170 H5 H 0.409311460 0.579139960 0.805358740 H6 H 0.443823120 1.308784890 0.644403380 H7 H 0.166240080 0.960799650 0.330891680 H8 H 0.383825810 0.854385920 0.305083180 H9 H 0.418130510 0.675621350 0.397062800 H10 H 0.434528400 1.022096330 0.320645740 H11 H 0.302708510 0.856891930 0.171750470 H12 H 0.449933590 0.491222760 0.539041450 H13 H 0.484444670 1.220869510 0.378084540 H14 H 0.206862340 0.872884670 0.064573700 O1 O 0.451405930 0.419058280 0.738582630 O2 O 0.496730400 1.377404760 0.527170040 O3 O 0.132144140 0.920336140 0.115398300 N1 N 0.414188750 0.582795300 0.730224560 N2 N 0.446475550 1.265287160 0.579678880 N3 N 0.186831400 0.939821160 0.286419220 N4 N 0.436066630 0.535445600 0.586793260 N5 N 0.468353700 1.217937180 0.436247970 N6 N 0.208709430 0.892471030 0.142988020 #END data_T2_01188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 7.1464 _cell_length_b 23.7446 _cell_length_c 37.0834 _cell_angle_alpha 90.0 _cell_angle_beta 121.7064 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235696230 0.899955600 0.908887030 C2 C 0.224119200 0.951943150 0.883427660 C3 C 0.073824730 0.995892330 0.871283310 C4 C 0.090562260 1.039585010 0.848136120 C5 C 0.048492230 1.120334380 0.810210070 C6 C 0.217072510 0.848957100 0.881982250 C7 C 0.060828690 0.806291610 0.868616390 C8 C 0.071636500 0.763348660 0.844252000 C9 C 0.018642750 0.684208870 0.804086030 C10 C 0.469186380 0.898645300 0.947879210 C11 C 0.524930570 0.897783340 0.989921920 C12 C 0.747774020 0.896659080 1.020979010 C13 C 1.086111180 0.894702850 1.083098160 C14 C 0.532938660 0.899483170 0.889324590 C15 C 0.385849330 0.951686020 0.872783770 C16 C 0.402805150 0.995369420 0.849632180 C17 C 0.252668460 1.039327320 0.837467510 C18 C 0.378803430 0.848699950 0.871338230 C19 C 0.389812420 0.805768790 0.846964990 C20 C 0.233742580 0.763090880 0.833583250 C21 C 0.630917610 0.898388230 0.937235240 C22 C 0.853912230 0.897260430 0.968270580 C23 C 0.909879960 0.896401380 1.010310450 H1 H 0.110069740 0.900156710 0.917153620 H2 H -0.051063580 0.996090550 0.879508200 H3 H -0.064070580 0.806491910 0.876838400 H4 H 0.400018150 0.897985890 0.998140510 H5 H -0.158214800 1.102066600 0.833194170 H6 H -0.185527770 0.702789750 0.827591390 H7 H 0.791723240 0.895510180 1.083022580 H8 H 0.658557610 0.899284860 0.881056030 H9 H 0.527727650 0.995170850 0.841416260 H10 H 0.514724160 0.805572260 0.838746240 H11 H 0.978810940 0.897065830 0.960048370 H12 H 0.311958990 1.101319260 0.802250710 H13 H 0.284648690 0.702041390 0.796648580 H14 H 1.261897300 0.894761570 1.052079080 O1 O -0.019499920 1.164998080 0.792211910 O2 O -0.055356660 0.640571000 0.784857450 O3 O 1.228192980 0.893703690 1.120348230 N1 N -0.029856670 1.088843700 0.831318110 N2 N -0.055424390 0.715369920 0.826072160 N3 N 0.858675420 0.895619020 1.064997170 N4 N 0.223366300 1.088441160 0.814652900 N5 N 0.197797720 0.714967520 0.809406680 N6 N 1.111898220 0.895216680 1.048331790 #END data_T2_01189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6062 _cell_length_b 13.6057 _cell_length_c 18.368 _cell_angle_alpha 90.0 _cell_angle_beta 69.3642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962417200 0.395782280 0.821299490 C2 C 0.929932060 0.491171550 0.867985420 C3 C 0.907452740 0.501286530 0.947427070 C4 C 0.879249320 0.594711650 0.979134730 C5 C 0.829670280 0.730765100 1.058502890 C6 C 0.875003560 0.381469420 0.781852720 C7 C 0.806311800 0.299322790 0.788860120 C8 C 0.731897500 0.300463970 0.748110260 C9 C 0.597051260 0.266200460 0.693750150 C10 C 1.075387830 0.416056700 0.755957820 C11 C 1.175198430 0.363018300 0.741211850 C12 C 1.269328220 0.393279550 0.678708660 C13 C 1.445546550 0.412763730 0.584203720 C14 C 0.952262600 0.543989090 0.736341340 C15 C 0.924407050 0.571810930 0.821759480 C16 C 0.896214030 0.665317910 0.853397520 C17 C 0.873711520 0.675538540 0.932801350 C18 C 0.869478330 0.462109320 0.735626540 C19 C 0.795072940 0.463356010 0.694829720 C20 C 0.726359330 0.381290980 0.701776830 C21 C 1.069862770 0.496696710 0.709731610 C22 C 1.163959410 0.527050500 0.647181940 C23 C 1.263790510 0.474106230 0.632375330 H1 H 0.966706780 0.333147960 0.857207360 H2 H 0.911731630 0.439006390 0.983122760 H3 H 0.810584070 0.237045680 0.824560570 H4 H 1.179462650 0.300744490 0.776917780 H5 H 0.848491530 0.591505590 1.102062250 H6 H 0.635536940 0.166191320 0.768123880 H7 H 1.412329140 0.300385510 0.667849840 H8 H 0.947969100 0.606626950 0.700437910 H9 H 0.891958850 0.727595180 0.817692250 H10 H 0.790811220 0.525636210 0.659129100 H11 H 1.159689450 0.589333810 0.611486500 H12 H 0.832429380 0.825936680 0.967676640 H13 H 0.619476000 0.400621280 0.633736680 H14 H 1.396266300 0.534815450 0.533463070 O1 O 0.803820480 0.783580780 1.115125940 O2 O 0.524128840 0.224953910 0.676512510 O3 O 1.544394330 0.401216890 0.544816630 N1 N 0.852349770 0.630158550 1.054508460 N2 N 0.653143270 0.232331600 0.742156070 N3 N 1.379729810 0.357835140 0.648346910 N4 N 0.843699350 0.756416620 0.982131940 N5 N 0.644492220 0.358589930 0.669779910 N6 N 1.371079110 0.484093640 0.575970630 #END data_T2_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 11.43 _cell_length_b 11.6807 _cell_length_c 24.0998 _cell_angle_alpha 90.0 _cell_angle_beta 76.4722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.819730180 0.269879260 0.885168900 C2 C 0.819900690 0.396018680 0.868093350 C3 C 0.917065060 0.470761720 0.861221060 C4 C 0.898970540 0.582746400 0.845434500 C5 C 0.915892690 0.773180800 0.820201550 C6 C 0.717706790 0.256400130 0.938594130 C7 C 0.728921690 0.213730280 0.991021370 C8 C 0.624856020 0.208265330 1.034543630 C9 C 0.483119370 0.181929860 1.118761110 C10 C 0.781339720 0.202490270 0.837963540 C11 C 0.846082480 0.114524170 0.805760810 C12 C 0.795563520 0.063759720 0.764629950 C13 C 0.752655060 -0.046174970 0.692610290 C14 C 0.614645150 0.336092140 0.869304630 C15 C 0.708313650 0.432044950 0.859461570 C16 C 0.690082290 0.544044250 0.843662870 C17 C 0.787124130 0.618856460 0.836782630 C18 C 0.606119030 0.292426730 0.929962380 C19 C 0.501936630 0.287013790 0.973462950 C20 C 0.513009280 0.244375590 1.025891900 C21 C 0.669751940 0.238516920 0.829331680 C22 C 0.619098580 0.187807240 0.788202630 C23 C 0.683717350 0.099869620 0.755978060 H1 H 0.906405760 0.241899830 0.891873660 H2 H 1.003245300 0.442929390 0.867883080 H3 H 0.815103370 0.185906190 0.997684910 H4 H 0.932265700 0.086709520 0.812426380 H5 H 1.061302910 0.681081620 0.837566940 H6 H 0.665095970 0.139778880 1.110897000 H7 H 0.911867750 -0.069024540 0.720751570 H8 H 0.527971880 0.364079120 0.862600060 H9 H 0.603903660 0.571859420 0.836991930 H10 H 0.415759370 0.314837020 0.966793550 H11 H 0.532922390 0.215639580 0.781535440 H12 H 0.736902630 0.785815850 0.812473030 H13 H 0.340694660 0.244510560 1.085803080 H14 H 0.587465970 0.035708060 0.695658490 O1 O 0.956120290 0.868374310 0.808655870 O2 O 0.435726190 0.157396180 1.167654520 O3 O 0.759851700 -0.116841270 0.655220760 N1 N 0.974705810 0.677422700 0.835146860 N2 N 0.604102250 0.171111200 1.090818450 N3 N 0.834910200 -0.024223520 0.725896320 N4 N 0.799992730 0.733829440 0.821631910 N5 N 0.429389170 0.227518640 1.077303670 N6 N 0.660197050 0.032183840 0.712381360 #END data_T2_01191 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 39.7807 _cell_length_b 12.5287 _cell_length_c 23.1247 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717175870 0.618469010 0.565875540 C2 C 0.688596760 0.699916150 0.569257170 C3 C 0.688939680 0.794405680 0.600898430 C4 C 0.660319780 0.858038470 0.598313700 C5 C 0.620139810 0.988947150 0.608497280 C6 C 0.702179870 0.511763790 0.585062380 C7 C 0.713943950 0.448010750 0.630003260 C8 C 0.696749730 0.353362390 0.640715230 C9 C 0.677659750 0.192158640 0.675431930 C10 C 0.725519730 0.606167220 0.501647070 C11 C 0.756905390 0.621835460 0.476445800 C12 C 0.759336760 0.606637040 0.416998940 C13 C 0.776466970 0.592071390 0.322230800 C14 C 0.665653090 0.563539140 0.504965290 C15 C 0.660563200 0.670028600 0.536115780 C16 C 0.631915630 0.733610680 0.533484490 C17 C 0.632221040 0.828081520 0.565095250 C18 C 0.674146090 0.481876040 0.551920850 C19 C 0.656919270 0.387215300 0.562588630 C20 C 0.668650880 0.323405250 0.607496840 C21 C 0.697485940 0.576279570 0.468505450 C22 C 0.699881010 0.561040150 0.409031640 C23 C 0.731238100 0.576680150 0.383780520 H1 H 0.738950110 0.641686400 0.591618840 H2 H 0.710592370 0.817487650 0.626488600 H3 H 0.735595030 0.471096370 0.655596480 H4 H 0.778554600 0.644925010 0.502042720 H5 H 0.666911720 0.998765570 0.650494910 H6 H 0.719573510 0.269298720 0.711769760 H7 H 0.810027620 0.635442650 0.388417380 H8 H 0.643877550 0.540326750 0.479223930 H9 H 0.610267090 0.710528560 0.507883950 H10 H 0.635269170 0.364136700 0.536991110 H11 H 0.678229040 0.537964890 0.383437840 H12 H 0.585413830 0.911878280 0.554147930 H13 H 0.638076020 0.182409580 0.615422110 H14 H 0.728529840 0.548553010 0.292070520 O1 O 0.605709650 1.069510940 0.623293010 O2 O 0.674879890 0.111398600 0.703768740 O3 O 0.793683910 0.592317510 0.279067310 N1 N 0.652327280 0.955179390 0.623938350 N2 N 0.701583410 0.272853650 0.681259390 N3 N 0.786194750 0.615304990 0.378804780 N4 N 0.608434820 0.908384200 0.572048440 N5 N 0.657690770 0.226058690 0.629369740 N6 N 0.742302130 0.568510130 0.326914910 #END data_T2_01192 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 15.3128 _cell_length_b 20.1582 _cell_length_c 37.1153 _cell_angle_alpha 90.0 _cell_angle_beta 154.0802 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220100300 0.296887200 0.740071820 C2 C 0.267317030 0.370963290 0.754864630 C3 C 0.134533040 0.422646860 0.712281060 C4 C 0.206706250 0.486950300 0.735088180 C5 C 0.250411570 0.600124240 0.748619110 C6 C 0.270783710 0.267097110 0.722091430 C7 C 0.140905610 0.231430230 0.651936700 C8 C 0.215996330 0.208358650 0.647173320 C9 C 0.265091050 0.160273890 0.609828480 C10 C 0.371600040 0.267935090 0.822838690 C11 C 0.326491870 0.232997190 0.837403540 C12 C 0.486370000 0.210660260 0.917380390 C13 C 0.691947810 0.163934940 1.036432300 C14 C 0.584789770 0.319313780 0.856430610 C15 C 0.465745040 0.383165490 0.818175620 C16 C 0.538161930 0.447467940 0.841064020 C17 C 0.405595580 0.499180900 0.798546390 C18 C 0.469212880 0.279299420 0.785402740 C19 C 0.544538660 0.256251700 0.780721000 C20 C 0.414885900 0.220589300 0.710631490 C21 C 0.570029430 0.280137450 0.886150140 C22 C 0.730122590 0.257818480 0.966187010 C23 C 0.685258960 0.222890800 0.980838490 H1 H 0.065971110 0.287411380 0.690894560 H2 H -0.018707470 0.413219190 0.663391210 H3 H -0.012339560 0.222006860 0.603043740 H4 H 0.173241060 0.223578700 0.788506730 H5 H -0.025170670 0.557711280 0.660786750 H6 H -0.011725590 0.155021420 0.533727620 H7 H 0.379054510 0.158389910 0.924281750 H8 H 0.738915690 0.328793970 0.905606100 H9 H 0.691416570 0.456888470 0.889965450 H10 H 0.697788730 0.265676430 0.829619340 H11 H 0.883367260 0.267247790 1.015081470 H12 H 0.551689560 0.593185170 0.844841400 H13 H 0.565135970 0.190493800 0.717782880 H14 H 0.955915190 0.193862560 1.108336130 O1 O 0.219630770 0.659245550 0.738569690 O2 O 0.237297370 0.130332310 0.571690740 O3 O 0.750558380 0.134764780 1.084658170 N1 N 0.116919460 0.548617620 0.706192430 N2 N 0.129487640 0.171955370 0.587337660 N3 N 0.495015940 0.175088250 0.952648520 N4 N 0.427600610 0.567722760 0.805319290 N5 N 0.440168530 0.191060870 0.686464270 N6 N 0.805697280 0.194193740 1.051775390 #END data_T2_01193 loop_ _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 12.432 _cell_length_b 20.0599 _cell_length_c 10.7719 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.964571230 0.308270320 0.096491950 C2 C 0.987340340 0.254500550 0.193696170 C3 C 0.979804820 0.185978730 0.175398030 C4 C 1.004004330 0.145133900 0.275965440 C5 C 1.034790240 0.057662470 0.409688160 C6 C 0.878236450 0.353522550 0.152497060 C7 C 0.778928580 0.368277370 0.099556550 C8 C 0.711344070 0.410733130 0.165468930 C9 C 0.572751470 0.476999460 0.235223770 C10 C 1.066772090 0.350482490 0.087884750 C11 C 1.126016750 0.362658110 -0.019373580 C12 C 1.217026790 0.402528500 -0.007790360 C13 C 1.371138010 0.464020000 -0.038302820 C14 C 1.021048210 0.357539480 0.307956140 C15 C 1.018069570 0.281308070 0.308753930 C16 C 1.042312160 0.240508610 0.409440990 C17 C 1.034805070 0.172003730 0.391290700 C18 C 0.908965720 0.380330200 0.267555660 C19 C 0.841436610 0.422807710 0.333602060 C20 C 0.742144540 0.437602980 0.280794550 C21 C 1.097501550 0.377290120 0.202943390 C22 C 1.188524180 0.417188200 0.214670660 C23 C 1.247827500 0.429398270 0.107534610 H1 H 0.940701900 0.287445770 0.007123470 H2 H 0.956081430 0.165278530 0.086531910 H3 H 0.755201350 0.347573170 0.010695020 H4 H 1.102284640 0.341949350 -0.108229810 H5 H 0.986577570 0.041953790 0.224911480 H6 H 0.563584870 0.425863210 0.065182680 H7 H 1.294512210 0.413964710 -0.185219400 H8 H 1.044916280 0.378359960 0.397328350 H9 H 1.066053870 0.261215310 0.498295360 H10 H 0.865174500 0.443510510 0.422460930 H11 H 1.212256900 0.437886770 0.303534890 H12 H 1.075912120 0.119887080 0.559402050 H13 H 0.652919750 0.503797960 0.399672170 H14 H 1.383845480 0.491899270 0.149270920 O1 O 1.043286940 0.001938670 0.451691050 O2 O 0.487719820 0.506184630 0.241890880 O3 O 1.447749290 0.490548890 -0.086991450 N1 N 1.004714090 0.076219060 0.289804880 N2 N 0.609046180 0.435314950 0.140405430 N3 N 1.292722250 0.424202390 -0.093822990 N4 N 1.052827340 0.118191880 0.469952150 N5 N 0.657159050 0.477287490 0.320553180 N6 N 1.340835490 0.466174980 0.086324810 #END data_T2_01194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.7683 _cell_length_b 13.6054 _cell_length_c 15.1136 _cell_angle_alpha 90.0 _cell_angle_beta 138.4108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335456240 0.992745850 0.745645160 C2 C 0.350262190 1.020687080 0.663759680 C3 C 0.437854830 1.047282540 0.714753820 C4 C 0.436180790 1.070175420 0.623334350 C5 C 0.472064620 1.114065570 0.516785940 C6 C 0.257913700 1.062634180 0.701772470 C7 C 0.267839580 1.124522310 0.784735570 C8 C 0.188477530 1.182705130 0.725291540 C9 C 0.080986230 1.291709780 0.677759620 C10 C 0.289569090 0.890378900 0.698132940 C11 C 0.326132950 0.807419440 0.778026140 C12 C 0.273420780 0.720719130 0.715510700 C13 C 0.215116970 0.562328000 0.662308450 C14 C 0.176612870 0.986131020 0.492267580 C15 C 0.263835280 1.017087830 0.525896720 C16 C 0.262051110 1.039961280 0.434322140 C17 C 0.349552970 1.066567750 0.485150880 C18 C 0.171486240 1.059035070 0.563908620 C19 C 0.092034100 1.117201030 0.504300890 C20 C 0.101849500 1.179097770 0.587107760 C21 C 0.203141610 0.886779640 0.560268970 C22 C 0.150328380 0.800098380 0.497593060 C23 C 0.186793140 0.717111420 0.577327530 H1 H 0.402589180 0.995543330 0.852728510 H2 H 0.504601850 1.050051860 0.821227720 H3 H 0.334589040 1.127297560 0.891208050 H4 H 0.392885170 0.810201840 0.884497110 H5 H 0.579438390 1.108764510 0.725813620 H6 H 0.221401890 1.271390450 0.873187450 H7 H 0.344211170 0.603646780 0.859035720 H8 H 0.109482850 0.983337140 0.385182730 H9 H 0.195301990 1.037171210 0.327850390 H10 H 0.025287370 1.114416790 0.397827750 H11 H 0.083584010 0.797321440 0.391118320 H12 H 0.328182390 1.098301060 0.325025000 H13 H -0.029855250 1.260925870 0.472399150 H14 H 0.092953870 0.593183840 0.458247260 O1 O 0.515800180 1.139299030 0.496101020 O2 O 0.045538940 1.352888390 0.689668850 O3 O 0.206847690 0.475851400 0.671078900 N1 N 0.508690000 1.098967880 0.639390990 N2 N 0.173792380 1.251096450 0.777239500 N3 N 0.288649910 0.626509500 0.764008990 N4 N 0.373370400 1.093332380 0.423537320 N5 N 0.038472890 1.245461480 0.561385620 N6 N 0.153330340 0.620874230 0.548154910 #END data_T2_01195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.5635 _cell_length_b 14.1806 _cell_length_c 9.8565 _cell_angle_alpha 90.0 _cell_angle_beta 60.3995 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302465900 0.603318990 0.080358970 C2 C 0.362765830 0.543495240 -0.058965280 C3 C 0.446641940 0.561981520 -0.156095520 C4 C 0.491129090 0.498708590 -0.277027010 C5 C 0.590433550 0.417636420 -0.489856890 C6 C 0.231839860 0.629871380 0.049882640 C7 C 0.205605730 0.721007640 0.044276860 C8 C 0.139953110 0.730397140 0.014908080 C9 C 0.035988750 0.783423140 -0.028917700 C10 C 0.264847910 0.537107980 0.221263060 C11 C 0.266398420 0.550225130 0.359733820 C12 C 0.228544230 0.481573660 0.474469090 C13 C 0.175888610 0.390565070 0.696595920 C14 C 0.232356720 0.457852610 0.038077550 C15 C 0.324619230 0.464346840 -0.081970340 C16 C 0.369046870 0.400983100 -0.202891250 C17 C 0.452893860 0.419376160 -0.300085570 C18 C 0.193693030 0.550722530 0.026877210 C19 C 0.128010000 0.560007450 -0.002519600 C20 C 0.101717760 0.651064690 -0.008150850 C21 C 0.226701120 0.457958980 0.198257700 C22 C 0.188803010 0.389225970 0.312937520 C23 C 0.190309040 0.402241390 0.451410690 H1 H 0.332098220 0.664796590 0.098223100 H2 H 0.476100320 0.623105280 -0.138312570 H3 H 0.235068110 0.782131910 0.062047630 H4 H 0.295865270 0.611350280 0.377490360 H5 H 0.618587340 0.542227930 -0.410018420 H6 H 0.110986380 0.877106030 0.011988790 H7 H 0.239083540 0.517436840 0.676166690 H8 H 0.202728890 0.396374260 0.020203500 H9 H 0.339583900 0.339852620 -0.220643060 H10 H 0.098550910 0.498877530 -0.020283360 H11 H 0.159347970 0.328097090 0.295159780 H12 H 0.507689640 0.312131450 -0.476898080 H13 H 0.000087030 0.647009770 -0.054887600 H14 H 0.128184160 0.287341240 0.609288290 O1 O 0.655830130 0.394770510 -0.601021490 O2 O -0.010876530 0.834609930 -0.046724130 O3 O 0.157380420 0.362203470 0.825617630 N1 N 0.573891300 0.495819560 -0.392952850 N2 N 0.099096170 0.809060330 0.001764260 N3 N 0.218893170 0.472647910 0.623041930 N4 N 0.514164760 0.371895890 -0.428972060 N5 N 0.039369900 0.685136700 -0.034256010 N6 N 0.159166880 0.348724030 0.587021960 #END data_T2_01196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.0002 _cell_length_b 13.1651 _cell_length_c 21.6848 _cell_angle_alpha 90.0 _cell_angle_beta 29.245 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119425440 0.358862360 0.402517460 C2 C 0.066437950 0.279003280 0.474772700 C3 C 0.001438030 0.298512770 0.562665280 C4 C -0.039281240 0.215040210 0.618312760 C5 C -0.125042720 0.105941760 0.735120170 C6 C 0.142115840 0.337048600 0.431126170 C7 C 0.140756800 0.405373950 0.482327830 C8 C 0.163699650 0.370729290 0.501260990 C9 C 0.195435300 0.351749370 0.550293530 C10 C 0.179289520 0.335246450 0.262371290 C11 C 0.209169740 0.402042350 0.171688450 C12 C 0.263354720 0.365865670 0.048707140 C13 C 0.352747940 0.344055950 -0.164174360 C14 C 0.162654440 0.175648320 0.345097180 C15 C 0.089959020 0.179316400 0.443530060 C16 C 0.049282850 0.095736280 0.499113820 C17 C -0.015705510 0.115121550 0.586997460 C18 C 0.165636990 0.237361060 0.399883510 C19 C 0.188602000 0.202595250 0.418775860 C20 C 0.187275340 0.270810420 0.469945950 C21 C 0.202810690 0.235558820 0.231128490 C22 C 0.257014670 0.199264820 0.108136980 C23 C 0.286930450 0.265947260 0.017391830 H1 H 0.101153480 0.436292280 0.426788470 H2 H -0.016722100 0.375503830 0.586780890 H3 H 0.122591850 0.482362670 0.506452800 H4 H 0.190999210 0.479028480 0.195824460 H5 H -0.136747880 0.264475260 0.750000870 H6 H 0.156656960 0.489515950 0.580779270 H7 H 0.300661820 0.482463130 -0.073297130 H8 H 0.180922060 0.098216010 0.320833260 H9 H 0.067453360 0.018749030 0.474971950 H10 H 0.206767810 0.125605700 0.394643170 H11 H 0.275175140 0.122272720 0.084015210 H12 H -0.068368790 -0.025329760 0.659174070 H13 H 0.225037580 0.199711630 0.489950080 H14 H 0.369041890 0.192658600 -0.164124540 O1 O -0.178912610 0.073283120 0.808271480 O2 O 0.206462790 0.368862730 0.585995640 O3 O 0.395596850 0.359595010 -0.273083540 N1 N -0.105226790 0.207157480 0.707659620 N2 N 0.169211000 0.417652800 0.549389130 N3 N 0.303923320 0.411065880 -0.062428470 N4 N -0.068399560 0.051076540 0.658742530 N5 N 0.206037850 0.261571600 0.500472850 N6 N 0.340750290 0.254984540 -0.111345120 #END data_T2_01197 loop_ _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 26.6666 _cell_length_b 7.2273 _cell_length_c 12.367 _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 0.872783490 0.371464220 0.342851620 C2 C 0.899040720 0.312496740 0.447284790 C3 C 0.931466920 0.421026210 0.508550240 C4 C 0.951595950 0.341705700 0.601403410 C5 C 0.994125730 0.277313560 0.758976930 C6 C 0.887697730 0.229059640 0.257179790 C7 C 0.910591060 0.267409330 0.158559380 C8 C 0.921179090 0.117894490 0.091489510 C9 C 0.946093580 -0.076032350 -0.046080090 C10 C 0.816630650 0.344286150 0.362509910 C11 C 0.779771090 0.479540490 0.352499090 C12 C 0.730593190 0.426958740 0.374069150 C13 C 0.645204880 0.411932500 0.400098840 C14 C 0.850885300 0.037239210 0.399026810 C15 C 0.887125800 0.130644580 0.477849650 C16 C 0.907230480 0.051114720 0.570723440 C17 C 0.939653330 0.159430810 0.632039400 C18 C 0.875782820 0.047206210 0.287744810 C19 C 0.886354440 -0.102506010 0.220733430 C20 C 0.909236570 -0.064380990 0.122125410 C21 C 0.804715680 0.162432710 0.393075090 C22 C 0.755534660 0.109627070 0.414672590 C23 C 0.718650550 0.244684260 0.404705050 H1 H 0.882039650 0.512716590 0.319112910 H2 H 0.940663550 0.561477100 0.484944990 H3 H 0.919791340 0.407858580 0.134957390 H4 H 0.788975670 0.619987710 0.328900500 H5 H 1.000265560 0.535485370 0.681760340 H6 H 0.956287190 0.211998560 -0.055275870 H7 H 0.680830410 0.658735400 0.353224410 H8 H 0.841631840 -0.104013230 0.422770250 H9 H 0.898023310 -0.089326150 0.594329900 H10 H 0.877150820 -0.242948540 0.244343020 H11 H 0.746335320 -0.030818010 0.438285050 H12 H 0.965627210 0.006813580 0.770617300 H13 H 0.921647950 -0.316673560 0.033579420 H14 H 0.646191910 0.130062200 0.442079130 O1 O 1.020909520 0.292083220 0.837535300 O2 O 0.963141240 -0.132793130 -0.130518190 O3 O 0.601349330 0.453970920 0.406032750 N1 N 0.984443150 0.409202420 0.679307420 N2 N 0.943313030 0.106614520 -0.010099230 N3 N 0.685654270 0.524469160 0.371970990 N4 N 0.965787780 0.124474430 0.727163270 N5 N 0.924657970 -0.178113810 0.037756850 N6 N 0.666999070 0.239740770 0.419827260 #END data_T2_01198 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 15.941 _cell_length_b 9.3238 _cell_length_c 24.9682 _cell_angle_alpha 90.0 _cell_angle_beta 60.4453 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736819790 0.198534010 0.801493070 C2 C 0.730685510 0.093197330 0.850270880 C3 C 0.785910450 0.097943930 0.879390610 C4 C 0.769374890 -0.008188040 0.922669750 C5 C 0.770203150 -0.155678860 0.996357650 C6 C 0.757198520 0.108071210 0.745233210 C7 C 0.834731820 0.125313060 0.686010050 C8 C 0.840500790 0.031689240 0.640927380 C9 C 0.882484120 -0.092699720 0.551542920 C10 C 0.635239440 0.259464570 0.826201000 C11 C 0.610219020 0.403998720 0.835082790 C12 C 0.513409910 0.437696670 0.858126270 C13 C 0.366075370 0.548290130 0.894478190 C14 C 0.609121280 0.001292820 0.826676270 C15 C 0.661204530 -0.014121640 0.863973020 C16 C 0.644576950 -0.120357350 0.907262700 C17 C 0.699732350 -0.115756500 0.936403810 C18 C 0.687717220 0.000751380 0.758935410 C19 C 0.693396880 -0.092990610 0.713882520 C20 C 0.770858330 -0.075879720 0.654661320 C21 C 0.565757980 0.152144770 0.839903300 C22 C 0.468885000 0.185696150 0.862954980 C23 C 0.443767480 0.330128530 0.871860300 H1 H 0.790789970 0.281890650 0.790850960 H2 H 0.839563710 0.180838350 0.868810040 H3 H 0.888389410 0.208200130 0.675430260 H4 H 0.663881880 0.486877130 0.824503690 H5 H 0.862981550 0.021916650 0.961039240 H6 H 0.965769440 0.079584050 0.553809100 H7 H 0.493001380 0.666396920 0.867777680 H8 H 0.555153760 -0.082069160 0.837320280 H9 H 0.590908770 -0.203229930 0.917847060 H10 H 0.639732960 -0.175870440 0.724467620 H11 H 0.415226360 0.102807510 0.873540450 H12 H 0.660989880 -0.290076120 1.000873600 H13 H 0.763776840 -0.232407130 0.593642760 H14 H 0.291009890 0.354404100 0.907610810 O1 O 0.789889730 -0.207426590 1.033258470 O2 O 0.924888120 -0.131673090 0.498387310 O3 O 0.303939090 0.639062870 0.910770940 N1 N 0.810620110 -0.034934180 0.959449260 N2 N 0.906774080 0.018993580 0.578533750 N3 N 0.464560890 0.567889440 0.872195610 N4 N 0.701832830 -0.202964670 0.980902950 N5 N 0.797987160 -0.149037640 0.599987470 N6 N 0.355773650 0.399858320 0.893649470 #END data_T2_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 47.3935 _cell_length_b 24.0563 _cell_length_c 7.1079 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142567410 0.000035410 0.931518520 C2 C 0.157454870 -0.050810740 0.848769730 C3 C 0.169966130 -0.093575860 0.950906050 C4 C 0.182483100 -0.136350820 0.849005570 C5 C 0.205588330 -0.215289940 0.750019130 C6 C 0.157470910 0.050863380 0.848764330 C7 C 0.169999710 0.093609710 0.950896540 C8 C 0.182530920 0.136366770 0.848988560 C9 C 0.205658190 0.215279880 0.749993000 C10 C 0.112772750 0.000050270 0.848766170 C11 C 0.087717910 0.000047510 0.950898800 C12 C 0.062656830 0.000040180 0.848993080 C13 C 0.016404290 0.000024420 0.750000950 C14 C 0.142567670 0.000033400 0.568489850 C15 C 0.157454970 -0.050811760 0.651245460 C16 C 0.169966380 -0.093578060 0.549115380 C17 C 0.182483190 -0.136351880 0.651022090 C18 C 0.157471050 0.050862380 0.651238790 C19 C 0.169999980 0.093607410 0.549101650 C20 C 0.182531090 0.136365780 0.651004670 C21 C 0.112772860 0.000049190 0.651240490 C22 C 0.087718230 0.000045310 0.549106160 C23 C 0.062656910 0.000039150 0.651010040 H1 H 0.142568020 0.000034860 1.084944130 H2 H 0.169962960 -0.093574830 1.103455730 H3 H 0.169998520 0.093608760 1.103446220 H4 H 0.087719090 0.000044430 1.103448620 H5 H 0.200262440 -0.197093990 1.037134380 H6 H 0.200323770 0.197096470 1.037110620 H7 H 0.027064980 0.000017200 1.037117490 H8 H 0.142568450 0.000031240 0.415064250 H9 H 0.169963410 -0.093578980 0.396565690 H10 H 0.169998960 0.093604580 0.396551950 H11 H 0.087719600 0.000040660 0.396556340 H12 H 0.200262760 -0.197097120 0.462901350 H13 H 0.200323660 0.197094320 0.462877310 H14 H 0.027065310 0.000015310 0.462884020 O1 O 0.218347700 -0.258882510 0.750021870 O2 O 0.218425210 0.258863770 0.749990400 O3 O -0.009137870 0.000006140 0.749999930 N1 N 0.196531500 -0.184357310 0.904649940 N2 N 0.196592480 0.184358920 0.904627460 N3 N 0.034529650 0.000032420 0.904634150 N4 N 0.196531620 -0.184358960 0.595383850 N5 N 0.196592780 0.184357140 0.595361240 N6 N 0.034529860 0.000030580 0.595367630 #END data_T2_01200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5299 _cell_length_b 22.107 _cell_length_c 17.1208 _cell_angle_alpha 90.0 _cell_angle_beta 103.3035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700409140 0.837318700 0.111013640 C2 C 0.739945800 0.770412520 0.130274510 C3 C 0.614120350 0.723390300 0.112910350 C4 C 0.677306150 0.665372970 0.135403400 C5 C 0.711389140 0.563093400 0.159530760 C6 C 0.758054330 0.871097510 0.190819370 C7 C 0.647450770 0.908751570 0.224384520 C8 C 0.725871460 0.935433390 0.297812400 C9 C 0.788074580 0.989472660 0.415931300 C10 C 0.833222310 0.857085290 0.060423360 C11 C 0.785819210 0.882933830 -0.015666580 C12 C 0.927452210 0.897802080 -0.051922600 C13 C 1.106319180 0.930034880 -0.136236800 C14 C 1.036725270 0.817779190 0.181915910 C15 C 0.922935840 0.759781170 0.168852460 C16 C 0.986346360 0.701764560 0.191383060 C17 C 0.860721630 0.654716870 0.174070980 C18 C 0.941045460 0.860466070 0.229397670 C19 C 1.019680620 0.887125480 0.302858050 C20 C 0.909287170 0.924777280 0.336480310 C21 C 1.016213620 0.846453800 0.099001590 C22 C 1.158046920 0.861307920 0.062806670 C23 C 1.110867320 0.887146030 -0.013255140 H1 H 0.558271360 0.845574640 0.081049230 H2 H 0.472801470 0.731603750 0.083109460 H3 H 0.506127780 0.916961440 0.194586910 H4 H 0.644491250 0.891139670 -0.045460160 H5 H 0.458681640 0.600893330 0.102349360 H6 H 0.528892620 0.991249440 0.337080370 H7 H 0.820237700 0.936818790 -0.168430060 H8 H 1.178859940 0.809519440 0.211881820 H9 H 1.127676840 0.693556210 0.221170250 H10 H 1.161007080 0.878913640 0.332648480 H11 H 1.299368690 0.853092340 0.092601380 H12 H 0.990661320 0.569986180 0.214501310 H13 H 1.060873610 0.960343610 0.449231980 H14 H 1.352218010 0.905912840 -0.056277270 O1 O 0.679567120 0.509553540 0.162177770 O2 O 0.771791210 1.022266090 0.470476530 O3 O 1.154450270 0.950767370 -0.193480250 N1 N 0.590720270 0.609408820 0.127444640 N2 N 0.656387380 0.974535560 0.347014470 N3 N 0.928908680 0.923639590 -0.125819560 N4 N 0.877230000 0.592763170 0.187846490 N5 N 0.942896870 0.957889620 0.407416690 N6 N 1.215418560 0.906993630 -0.065417530 #END data_T2_01201 loop_ _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 21.0811 _cell_length_b 37.5908 _cell_length_c 8.8194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605815060 0.349717120 0.335594770 C2 C 0.591113960 0.389550900 0.330918390 C3 C 0.564821570 0.407914390 0.209152680 C4 C 0.555059470 0.444264520 0.227396650 C5 C 0.529836370 0.503503370 0.199924050 C6 C 0.676391040 0.346584480 0.373622530 C7 C 0.721825350 0.328814710 0.287761280 C8 C 0.783802800 0.329020750 0.341929530 C9 C 0.890971000 0.321550860 0.380764640 C10 C 0.570044960 0.334889130 0.472628010 C11 C 0.526040250 0.307295700 0.470004530 C12 C 0.498553340 0.297677940 0.607426150 C13 C 0.440604480 0.272078980 0.799911530 C14 C 0.635225130 0.381705620 0.584737510 C15 C 0.607116010 0.406955800 0.466477360 C16 C 0.597371840 0.443318390 0.484897500 C17 C 0.571098680 0.461709900 0.363270780 C18 C 0.692393260 0.363989530 0.509182250 C19 C 0.754375920 0.364219140 0.563508880 C20 C 0.799842200 0.346466200 0.477803750 C21 C 0.586047110 0.352294200 0.608187890 C22 C 0.558590770 0.342699920 0.745750520 C23 C 0.514592490 0.315123280 0.743300030 H1 H 0.593385430 0.336199050 0.230297890 H2 H 0.552458840 0.394470020 0.104467790 H3 H 0.709463790 0.315372670 0.183070200 H4 H 0.513680270 0.293856280 0.365306070 H5 H 0.514237880 0.466560410 0.024870430 H6 H 0.844856040 0.299979320 0.190438530 H7 H 0.432539210 0.254695630 0.574153860 H8 H 0.647654460 0.395225870 0.690029520 H9 H 0.609725920 0.456758150 0.589598970 H10 H 0.766731170 0.377661180 0.668204280 H11 H 0.570947920 0.356144490 0.850438830 H12 H 0.560758220 0.517159230 0.418960700 H13 H 0.891376580 0.350577420 0.584530620 H14 H 0.479060610 0.305293980 0.968244950 O1 O 0.511478530 0.531400060 0.147235970 O2 O 0.945721930 0.312603230 0.364708480 O3 O 0.404166380 0.253129690 0.868687490 N1 N 0.530330780 0.470080990 0.131195200 N2 N 0.839588170 0.314267770 0.286054080 N3 N 0.453929870 0.271902850 0.644981010 N4 N 0.555385300 0.497332060 0.343441540 N5 N 0.864642850 0.341519030 0.498299990 N6 N 0.478984380 0.299154130 0.857227290 #END data_T2_01202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4392 _cell_length_b 19.6892 _cell_length_c 17.2553 _cell_angle_alpha 90.0 _cell_angle_beta 45.7516 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796499460 0.171450170 0.545071600 C2 C 0.881491170 0.155373140 0.430671170 C3 C 0.816139200 0.109585210 0.403726530 C4 C 0.913335490 0.102145350 0.294476490 C5 C 1.021775620 0.071658710 0.128770660 C6 C 0.940555130 0.157436740 0.545135590 C7 C 0.924890850 0.113375960 0.614453190 C8 C 1.071778750 0.107671060 0.601492430 C9 C 1.271908790 0.080394210 0.613500410 C10 C 0.765197940 0.248221420 0.559292240 C11 C 0.602074770 0.280495030 0.640485980 C12 C 0.601465250 0.351141630 0.639398660 C13 C 0.529374600 0.464778120 0.673315880 C14 C 1.085687220 0.239700860 0.398664460 C15 C 1.038838430 0.192508500 0.351011040 C16 C 1.136204540 0.185123400 0.241687000 C17 C 1.071048510 0.139367060 0.214631130 C18 C 1.097903550 0.194572250 0.465474890 C19 C 1.244959590 0.188914870 0.452411810 C20 C 1.229492400 0.144892680 0.521646860 C21 C 0.922546320 0.285357010 0.479631480 C22 C 0.922141920 0.356033440 0.478445560 C23 C 0.759177860 0.388363300 0.559553520 H1 H 0.674282540 0.142604090 0.606944460 H2 H 0.694608570 0.080911640 0.465253970 H3 H 0.803365570 0.084698250 0.675975210 H4 H 0.480555890 0.251812380 0.702001880 H5 H 0.786239930 0.028996610 0.273554720 H6 H 1.015230330 0.036999410 0.717333340 H7 H 0.335443430 0.388896210 0.772074660 H8 H 1.207907110 0.268544020 0.336786340 H9 H 1.257715190 0.213809600 0.180169510 H10 H 1.366475500 0.217597010 0.390889010 H11 H 1.043664660 0.384710680 0.416916860 H12 H 1.243672370 0.136954650 0.041970360 H13 H 1.472662090 0.144958430 0.485750680 H14 H 0.792876920 0.496854340 0.540491520 O1 O 1.038112560 0.044545610 0.059309000 O2 O 1.338868370 0.055063160 0.642191230 O3 O 0.446011670 0.517254260 0.714081190 N1 N 0.886993310 0.061832050 0.240425580 N2 N 1.101197340 0.069310340 0.655519540 N3 N 0.465348120 0.398467930 0.706743350 N4 N 1.133353650 0.119975400 0.115700770 N5 N 1.347558310 0.127453330 0.530794230 N6 N 0.711709000 0.456611150 0.582017970 #END data_T2_01203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9467 _cell_length_b 20.8894 _cell_length_c 13.0459 _cell_angle_alpha 90.0 _cell_angle_beta 56.9388 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555650970 0.269218370 0.523396620 C2 C 0.590273020 0.304374580 0.609445010 C3 C 0.727664630 0.297779100 0.611980920 C4 C 0.736441440 0.334164460 0.697468820 C5 C 0.808783880 0.382543320 0.819050600 C6 C 0.395998240 0.234453780 0.605372680 C7 C 0.369995520 0.169047700 0.604497150 C8 C 0.215338840 0.146612860 0.686563010 C9 C -0.013934800 0.086440950 0.801813030 C10 C 0.524184490 0.321128700 0.456265090 C11 C 0.606009620 0.328618290 0.330016530 C12 C 0.559217200 0.379099250 0.286680020 C13 C 0.529022590 0.453502310 0.170489530 C14 C 0.326792730 0.345692040 0.670953340 C15 C 0.465750900 0.345983980 0.689730630 C16 C 0.474370270 0.382418190 0.775292720 C17 C 0.611629910 0.375870630 0.777941060 C18 C 0.271475280 0.276063380 0.685658970 C19 C 0.116698700 0.253687730 0.767810750 C20 C 0.090526850 0.188318970 0.767035700 C21 C 0.399661590 0.362738430 0.536551330 C22 C 0.352713980 0.413257720 0.493329350 C23 C 0.434405940 0.420805330 0.367152010 H1 H 0.652374720 0.236898690 0.461037700 H2 H 0.823835820 0.265647230 0.549965140 H3 H 0.466169120 0.136914900 0.542488180 H4 H 0.702185710 0.296484170 0.268015620 H5 H 0.958728400 0.315716820 0.683599210 H6 H 0.205524150 0.044635510 0.667809120 H7 H 0.702623830 0.380685490 0.089843820 H8 H 0.230073170 0.378011970 0.733317070 H9 H 0.378203160 0.414557090 0.837287720 H10 H 0.020533870 0.285825680 0.829812460 H11 H 0.256550890 0.445394210 0.555339230 H12 H 0.596724000 0.436681710 0.917001880 H13 H -0.156481980 0.165600300 0.901210340 H14 H 0.340616810 0.501649620 0.323246610 O1 O 0.883196350 0.397744120 0.863972200 O2 O -0.106091710 0.041698160 0.843222580 O3 O 0.546828970 0.483081270 0.084106490 N1 N 0.853468140 0.339186840 0.724313230 N2 N 0.148936420 0.085619810 0.709555830 N3 N 0.613880250 0.399942190 0.168937740 N4 N 0.658502510 0.404335230 0.850017270 N5 N -0.046029190 0.150768120 0.835260550 N6 N 0.418914670 0.465090690 0.294642300 #END data_T2_01204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.6724 _cell_length_b 15.0484 _cell_length_c 20.0735 _cell_angle_alpha 90.0 _cell_angle_beta 97.112 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001857520 0.291019900 0.879785780 C2 C -0.070388960 0.316923640 0.848799160 C3 C -0.086749210 0.381919920 0.800125160 C4 C -0.155867060 0.395563710 0.778301360 C5 C -0.260401880 0.443181550 0.726307860 C6 C 0.003312050 0.302389710 0.955675610 C7 C 0.048933200 0.355173280 0.996891480 C8 C 0.041813890 0.356591870 1.064977070 C9 C 0.051704670 0.381637580 1.178910460 C10 C 0.008474570 0.191235490 0.867552530 C11 C 0.058419020 0.150560150 0.834646830 C12 C 0.055620490 0.058499560 0.828587800 C13 C 0.073482930 -0.088978310 0.805677330 C14 C -0.091989960 0.199623570 0.927567110 C15 C -0.121451380 0.267194670 0.874797080 C16 C -0.190617080 0.280764710 0.853008280 C17 C -0.207048190 0.345719130 0.804359670 C18 C -0.047750720 0.252660540 0.981673750 C19 C -0.054935860 0.254017100 1.049775080 C20 C -0.009367380 0.306747390 1.091035570 C21 C -0.042588240 0.141506210 0.893550590 C22 C -0.045449420 0.049404620 0.887530270 C23 C 0.004439490 0.008655010 0.854646060 H1 H 0.041518270 0.329648550 0.859591200 H2 H -0.047310190 0.420317760 0.780044580 H3 H 0.088368920 0.393576690 0.976810370 H4 H 0.097851010 0.188970170 0.814565320 H5 H -0.167982780 0.498745980 0.703504720 H6 H 0.117756010 0.442395010 1.117864310 H7 H 0.137681590 0.011556260 0.776158320 H8 H -0.131653980 0.160999000 0.947759920 H9 H -0.230050260 0.242350570 0.873084200 H10 H -0.094372270 0.215608420 1.069850500 H11 H -0.084889420 0.011002470 0.907605650 H12 H -0.316429120 0.354176480 0.779084480 H13 H -0.030689260 0.297824110 1.193444790 H14 H -0.010763970 -0.133013500 0.851739440 O1 O -0.303997520 0.483240380 0.690400110 O2 O 0.071306600 0.409218480 1.234635020 O3 O 0.097471710 -0.156656190 0.785820040 N1 N -0.189490500 0.453679420 0.731431800 N2 N 0.077779220 0.400979560 1.119016590 N3 N 0.096430000 -0.002020890 0.799409980 N4 N -0.269439520 0.375818110 0.772136970 N5 N -0.002170100 0.323118720 1.159721780 N6 N 0.016480630 -0.079882010 0.840115070 #END data_T2_01205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.5171 _cell_length_b 18.1876 _cell_length_c 22.3521 _cell_angle_alpha 90.0 _cell_angle_beta 64.1618 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657161640 0.542482620 0.679084970 C2 C 0.855756190 0.502741360 0.654908270 C3 C 0.904091670 0.436071730 0.620989610 C4 C 1.093473980 0.408907830 0.603192990 C5 C 1.381414820 0.341514140 0.563318860 C6 C 0.584181840 0.553580060 0.753922620 C7 C 0.404115170 0.529659220 0.803283500 C8 C 0.365041470 0.545261730 0.868782580 C9 C 0.231354160 0.556802670 0.982627750 C10 C 0.703134110 0.619219720 0.648035050 C11 C 0.623150620 0.650479160 0.608339200 C12 C 0.684196480 0.721271520 0.584755570 C13 C 0.735298330 0.834668510 0.534187590 C14 C 0.908071520 0.612800290 0.707772450 C15 C 0.992276280 0.541001390 0.670517190 C16 C 1.181792080 0.513897600 0.652740140 C17 C 1.230311560 0.447256800 0.618838130 C18 C 0.720702800 0.591840260 0.769531690 C19 C 0.681818780 0.607485800 0.835034300 C20 C 0.501879180 0.583610670 0.884427940 C21 C 0.839655320 0.657479990 0.663644030 C22 C 0.900852420 0.728305250 0.640089960 C23 C 0.821033720 0.759620460 0.600400680 H1 H 0.551124430 0.512762340 0.666960430 H2 H 0.798654210 0.406529630 0.608931040 H3 H 0.298683750 0.500112060 0.791225500 H4 H 0.517725660 0.620926070 0.596282120 H5 H 1.132375040 0.305853830 0.551623370 H6 H 0.079483290 0.502957700 0.935501010 H7 H 0.540880110 0.757331050 0.524945500 H8 H 1.014116480 0.642516370 0.719896110 H9 H 1.287226940 0.543452270 0.664791060 H10 H 0.787259500 0.637035520 0.847085820 H11 H 1.006298980 0.757849250 0.652142740 H12 H 1.529260140 0.417081360 0.597000730 H13 H 0.476365800 0.614186700 0.980878780 H14 H 0.937762210 0.868559300 0.570324100 O1 O 1.502642410 0.293708490 0.536979030 O2 O 0.119729300 0.552599240 1.041176170 O3 O 0.725762260 0.886696400 0.501932910 N1 N 1.188519220 0.345489750 0.569785290 N2 N 0.203671250 0.529848650 0.928859730 N3 N 0.635205640 0.767793180 0.544851300 N4 N 1.402270480 0.405393980 0.594224270 N5 N 0.417423000 0.589752480 0.953298810 N6 N 0.848957770 0.827697200 0.569290220 #END data_T2_01206 loop_ _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 12.4408 _cell_length_b 23.8788 _cell_length_c 18.1672 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.948711590 0.403791770 0.432408990 C2 C 0.842351750 0.372084170 0.439331810 C3 C 0.779326680 0.368320060 0.502432520 C4 C 0.684880320 0.337355730 0.497476740 C5 C 0.524292700 0.292071890 0.518050370 C6 C 1.031653850 0.360963450 0.406048810 C7 C 1.127838720 0.347839360 0.441162360 C8 C 1.192639850 0.307518160 0.408207610 C9 C 1.325949290 0.244973990 0.377104670 C10 C 0.933913660 0.445250440 0.369025160 C11 C 0.947870980 0.503000010 0.373015450 C12 C 0.930415760 0.533569610 0.308932690 C13 C 0.911907350 0.601860800 0.220381220 C14 C 0.892833980 0.355412010 0.311303810 C15 C 0.811948820 0.345760750 0.373438290 C16 C 0.717482850 0.314774670 0.368396420 C17 C 0.654406640 0.310971140 0.431430020 C18 C 1.001250750 0.334639790 0.340154910 C19 C 1.065994050 0.294293380 0.307124910 C20 C 1.162166240 0.281133360 0.342160830 C21 C 0.903510410 0.418926840 0.303131200 C22 C 0.886026850 0.449454240 0.238978770 C23 C 0.899942170 0.507185100 0.242886090 H1 H 0.972324420 0.424237230 0.483592570 H2 H 0.802807370 0.388655300 0.553318830 H3 H 1.151315850 0.368171320 0.492051720 H4 H 0.971344360 0.523328040 0.423908400 H5 H 0.601987400 0.337732170 0.601477760 H6 H 1.335910890 0.294618280 0.472437630 H7 H 0.956831620 0.621343950 0.328965190 H8 H 0.869216210 0.334964390 0.260122780 H9 H 0.694001930 0.294450240 0.317502680 H10 H 1.042509710 0.273965710 0.256234160 H11 H 0.862539270 0.429122560 0.188091420 H12 H 0.513601150 0.261205930 0.409915430 H13 H 1.247526390 0.218092690 0.280874340 H14 H 0.868447610 0.544817530 0.137402310 O1 O 0.444025050 0.274349970 0.547648290 O2 O 1.407990680 0.217727750 0.378157800 O3 O 0.910082190 0.646859570 0.189719790 N1 N 0.605048810 0.325259660 0.548629980 N2 N 1.291543320 0.284925590 0.427933200 N3 N 0.936992800 0.590536440 0.293726270 N4 N 0.557446490 0.284044830 0.445459700 N5 N 1.243940760 0.243710440 0.324763120 N6 N 0.889390040 0.549321400 0.190556030 #END data_T2_01207 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 21.7945 _cell_length_b 21.7945 _cell_length_c 20.5225 _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 -0.130120360 0.164574050 0.427963190 C2 C -0.152840570 0.183165380 0.495666400 C3 C -0.119829130 0.178314300 0.553489560 C4 C -0.148735860 0.197820910 0.610267180 C5 C -0.175057710 0.223176420 0.715519660 C6 C -0.176880510 0.118434180 0.401715520 C7 C -0.164089980 0.059135420 0.380528510 C8 C -0.213221370 0.024186900 0.358272260 C9 C -0.276864340 -0.050950180 0.317659040 C10 C -0.135972140 0.221770460 0.385212450 C11 C -0.088779250 0.249375460 0.350171110 C12 C -0.103498550 0.301353930 0.314062430 C13 C -0.103630380 0.386650440 0.247886550 C14 C -0.240284360 0.207917890 0.426074600 C15 C -0.212780910 0.206748820 0.494638680 C16 C -0.241755770 0.226286150 0.551399230 C17 C -0.208815550 0.221459210 0.609237110 C18 C -0.236821250 0.142017680 0.400687850 C19 C -0.286017890 0.107107810 0.378438290 C20 C -0.273301250 0.047825080 0.357242230 C21 C -0.195912910 0.245354080 0.384184800 C22 C -0.210706530 0.297347450 0.348080880 C23 C -0.163578090 0.324992210 0.313032320 H1 H -0.083562240 0.146255540 0.428763650 H2 H -0.073534750 0.160105380 0.554278630 H3 H -0.117796410 0.040924600 0.381322240 H4 H -0.042486680 0.231162200 0.350970190 H5 H -0.088786680 0.185776540 0.692634910 H6 H -0.181989800 -0.065184620 0.328386280 H7 H -0.023393220 0.335442010 0.264525970 H8 H -0.286842740 0.226235920 0.425278600 H9 H -0.288046210 0.244504770 0.550601330 H10 H -0.332309140 0.125324530 0.377644940 H11 H -0.256998940 0.315561570 0.347292590 H12 H -0.263042340 0.254337200 0.689647430 H13 H -0.356245480 0.003376170 0.325397240 H14 H -0.197649310 0.404001930 0.261537340 O1 O -0.173004500 0.230651820 0.773927940 O2 O -0.295419480 -0.098966200 0.295504180 O3 O -0.087112140 0.427233370 0.211635660 N1 N -0.129588010 0.199414670 0.674875220 N2 N -0.216770360 -0.035334020 0.334170970 N3 N -0.068426350 0.339392990 0.274421090 N4 N -0.223437290 0.236339630 0.673266130 N5 N -0.310619760 0.001590750 0.332562240 N6 N -0.162275750 0.376317960 0.272812300 #END data_T2_01208 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 22.5474 _cell_length_b 10.6981 _cell_length_c 26.8152 _cell_angle_alpha 90.0 _cell_angle_beta 27.1464 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445483400 0.825950810 0.186702990 C2 C 0.424769280 0.878978100 0.254579360 C3 C 0.445104280 0.815413910 0.283972180 C4 C 0.420614920 0.880370350 0.346246800 C5 C 0.394960650 0.944134240 0.446848730 C6 C 0.315904360 0.841273210 0.256352880 C7 C 0.244664810 0.745992760 0.287252280 C8 C 0.128590720 0.779231400 0.351022130 C9 C -0.066068960 0.784461170 0.454367010 C10 C 0.541269340 0.913984130 0.089145170 C11 C 0.659549110 0.879850890 -0.020549250 C12 C 0.733044210 0.974251670 -0.097405950 C13 C 0.888254390 1.092363220 -0.253599470 C14 C 0.365751730 1.054624890 0.245170780 C15 C 0.381387290 1.003399930 0.286391610 C16 C 0.356859480 1.068504480 0.348682680 C17 C 0.377132130 1.005081450 0.378132960 C18 C 0.272521900 0.965695770 0.288165500 C19 C 0.156419090 0.999085980 0.351963550 C20 C 0.085107450 0.903942640 0.382908670 C21 C 0.497887040 1.038406850 0.120957690 C22 C 0.571303630 1.132942600 0.044161800 C23 C 0.689561570 1.098962530 -0.065519940 H1 H 0.479178870 0.729306700 0.161995580 H2 H 0.478620180 0.719325530 0.259391770 H3 H 0.278175220 0.649902700 0.262679250 H4 H 0.693052760 0.783758670 -0.045113530 H5 H 0.458922540 0.762953410 0.381093350 H6 H 0.036855980 0.616774370 0.387966570 H7 H 0.910540650 0.898659950 -0.260165140 H8 H 0.332053860 1.151268340 0.269883310 H9 H 0.323366960 1.164600230 0.373240230 H10 H 0.122921130 1.095180080 0.376528350 H11 H 0.537798480 1.229034600 0.068735470 H12 H 0.332804460 1.124666530 0.473576540 H13 H -0.089261500 0.978487860 0.480448170 H14 H 0.784421150 1.260372880 -0.167681860 O1 O 0.392800120 0.944912180 0.493599940 O2 O -0.161548160 0.752918360 0.502616180 O3 O 0.985983090 1.123157610 -0.348658830 N1 N 0.430467400 0.846181790 0.388759710 N2 N 0.035662700 0.709445280 0.395202200 N3 N 0.852871300 0.973108790 -0.211047100 N4 N 0.362543860 1.040990580 0.438568400 N5 N -0.032261430 0.904253990 0.445011580 N6 N 0.784947500 1.167917790 -0.161237990 #END data_T2_01209 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 25.7442 _cell_length_b 25.7442 _cell_length_c 25.3852 _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 0.046532790 0.381234500 0.353603060 C2 C 0.054251270 0.437397440 0.371650520 C3 C 0.041105450 0.481678370 0.343163940 C4 C 0.051277610 0.529473340 0.366562670 C5 C 0.059880940 0.616153850 0.387089640 C6 C 0.100070450 0.355582970 0.356155500 C7 C 0.125465880 0.331058870 0.314634040 C8 C 0.174184260 0.310029280 0.324997980 C9 C 0.253919330 0.269687670 0.321470700 C10 C 0.013636840 0.354981850 0.396139320 C11 C -0.033654480 0.329971450 0.388241450 C12 C -0.057642240 0.308459820 0.432237080 C13 C -0.112094120 0.267231400 0.490780720 C14 C 0.088013790 0.387465180 0.445923790 C15 C 0.076821090 0.440787460 0.421882340 C16 C 0.087015500 0.488574260 0.445342140 C17 C 0.073899890 0.532871270 0.416911270 C18 C 0.122640510 0.358973060 0.406387600 C19 C 0.171376390 0.337954950 0.416813300 C20 C 0.196806730 0.313427230 0.375346630 C21 C 0.036206820 0.358371950 0.446371500 C22 C 0.012255890 0.336867440 0.490420100 C23 C -0.035020040 0.311857710 0.482585610 H1 H 0.029002210 0.378603020 0.314585550 H2 H 0.023670280 0.479057140 0.304371680 H3 H 0.108032650 0.328441090 0.275840630 H4 H -0.051085330 0.327357580 0.349446630 H5 H 0.027697730 0.591638650 0.315145240 H6 H 0.205337830 0.274443370 0.255072370 H7 H -0.129748760 0.272207980 0.410075490 H8 H 0.105545130 0.390100120 0.484940710 H9 H 0.104441990 0.491189690 0.484138830 H10 H 0.188804810 0.340573750 0.455608860 H11 H 0.029686880 0.339489910 0.529214260 H12 H 0.093311640 0.601494140 0.461176750 H13 H 0.270951580 0.284297660 0.401104120 H14 H -0.064134240 0.282062480 0.556106920 O1 O 0.058385490 0.663083450 0.384523330 O2 O 0.291701110 0.246463040 0.305623390 O3 O -0.148414920 0.243533490 0.509210030 N1 N 0.043268740 0.580197370 0.349588640 N2 N 0.209434140 0.283503920 0.293395400 N3 N -0.103991350 0.281398880 0.438379510 N4 N 0.078606510 0.585505190 0.428237230 N5 N 0.244772140 0.288812000 0.372043920 N6 N -0.068653470 0.286706940 0.517028160 #END data_T2_01210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4929 _cell_length_b 15.9881 _cell_length_c 27.9048 _cell_angle_alpha 90.0 _cell_angle_beta 149.5232 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274190130 0.066546820 0.792245590 C2 C 0.448670900 0.004214030 0.872210880 C3 C 0.625000450 0.020725720 0.968440920 C4 C 0.766164020 -0.044675290 1.030250320 C5 C 1.042086430 -0.129614150 1.159361320 C6 C 0.263686220 0.068973290 0.733444060 C7 C 0.284463520 0.139950800 0.712973140 C8 C 0.270015560 0.129026640 0.658047520 C9 C 0.258724980 0.144627610 0.571713890 C10 C 0.067341780 0.026791640 0.729172320 C11 C -0.076930550 0.062285850 0.705141860 C12 C -0.256455840 0.015867490 0.646663650 C13 C -0.572404610 -0.034041680 0.553778080 C14 C 0.211529660 -0.079187120 0.730965900 C15 C 0.414576860 -0.075079910 0.838868370 C16 C 0.555649160 -0.140568800 0.900618050 C17 C 0.731990740 -0.124153600 0.996830330 C18 C 0.229592250 -0.010321150 0.700101390 C19 C 0.215111870 -0.021345470 0.645149740 C20 C 0.235842600 0.049548220 0.624627490 C21 C 0.033247670 -0.052502910 0.695829660 C22 C -0.146281750 -0.099009430 0.637318780 C23 C -0.290629190 -0.063610650 0.613243690 H1 H 0.300679290 0.128137140 0.818147100 H2 H 0.651311050 0.081964580 0.994186180 H3 H 0.310790610 0.201188840 0.738724380 H4 H -0.050584270 0.123523120 0.730899930 H5 H 1.024107670 -0.003936420 1.174216630 H6 H 0.306916400 0.247133810 0.636215950 H7 H -0.453938940 0.083554390 0.619818450 H8 H 0.185054400 -0.140778860 0.705070370 H9 H 0.529298650 -0.201808950 0.874862520 H10 H 0.188777510 -0.082586410 0.619400050 H11 H -0.172597440 -0.160251070 0.611575470 H12 H 0.924991770 -0.234456060 1.077285200 H13 H 0.207795770 0.016614580 0.539282380 H14 H -0.553057140 -0.146964630 0.522885270 O1 O 1.203895360 -0.154575050 1.239888430 O2 O 0.261886470 0.175190330 0.533250700 O3 O -0.737428020 -0.039664490 0.511724840 N1 N 0.953942770 -0.049827790 1.128319160 N2 N 0.283122600 0.185017930 0.625092210 N3 N -0.428598280 0.032020260 0.609730420 N4 N 0.900561220 -0.173979300 1.076114420 N5 N 0.229742420 0.060866320 0.572887910 N6 N -0.481978880 -0.092131530 0.557526040 #END data_T2_01211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6829 _cell_length_b 24.9335 _cell_length_c 10.8214 _cell_angle_alpha 90.0 _cell_angle_beta 81.5014 _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 0.283780200 0.315293840 0.608720470 C2 C 0.193961080 0.332728120 0.510825610 C3 C 0.049495560 0.327952050 0.521257640 C4 C -0.013093430 0.346286110 0.421484350 C5 C -0.164360720 0.370023870 0.285442280 C6 C 0.392073720 0.276176690 0.542686560 C7 C 0.414221070 0.223833360 0.579904840 C8 C 0.518291680 0.194593570 0.506930670 C9 C 0.674605260 0.130537450 0.420360420 C10 C 0.364960460 0.365104820 0.638589710 C11 C 0.364264220 0.387548480 0.756438400 C12 C 0.445474600 0.433115710 0.764112430 C13 C 0.559591110 0.507124420 0.826383940 C14 C 0.429503580 0.356416890 0.412669270 C15 C 0.273249530 0.355103240 0.404154080 C16 C 0.210778520 0.373466020 0.304273400 C17 C 0.066379290 0.368713270 0.314564850 C18 C 0.471362620 0.298551880 0.436014220 C19 C 0.575505460 0.269347840 0.362918220 C20 C 0.597764580 0.217020640 0.400010740 C21 C 0.444249350 0.387480100 0.531917370 C22 C 0.525547840 0.433062580 0.539452930 C23 C 0.524947200 0.455542850 0.657193200 H1 H 0.222189760 0.297913940 0.691574710 H2 H -0.011734110 0.310675640 0.603648830 H3 H 0.352984320 0.206555350 0.662290430 H4 H 0.303019460 0.370268410 0.838817460 H5 H -0.235587820 0.334613630 0.459532370 H6 H 0.532497080 0.115365250 0.583057800 H7 H 0.427171560 0.460133560 0.954760170 H8 H 0.491086520 0.373796420 0.329810710 H9 H 0.272018290 0.390750710 0.221897630 H10 H 0.636738360 0.286630930 0.280536930 H11 H 0.586773420 0.450343470 0.457065050 H12 H -0.005084680 0.399661500 0.149421860 H13 H 0.763002970 0.180413200 0.272948550 H14 H 0.657677270 0.525180780 0.644649800 O1 O -0.269839190 0.376940290 0.239837640 O2 O 0.739000740 0.088974460 0.402088620 O3 O 0.600647300 0.541807480 0.890290910 N1 N -0.151583030 0.347603980 0.401317890 N2 N 0.566859350 0.142519480 0.516851440 N3 N 0.468374030 0.464999150 0.864540100 N4 N -0.027440200 0.382637040 0.234301070 N5 N 0.691001690 0.177552380 0.349834050 N6 N 0.592516450 0.500032220 0.697522740 #END data_T2_01212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.5013 _cell_length_b 12.8143 _cell_length_c 24.3933 _cell_angle_alpha 90.0 _cell_angle_beta 31.8947 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091714470 0.753177030 0.849965970 C2 C 0.138938190 0.676905200 0.760370150 C3 C 0.194282340 0.613658820 0.714907850 C4 C 0.231049860 0.549314640 0.633944820 C5 C 0.307033200 0.431050760 0.499998390 C6 C 0.101558630 0.859891990 0.811021140 C7 C 0.125475130 0.950548090 0.808144570 C8 C 0.130799170 1.040139940 0.769787940 C9 C 0.148742590 1.205965700 0.714488170 C10 C 0.012015140 0.721402550 0.935352120 C11 C -0.039350760 0.695569450 1.037004990 C12 C -0.109324270 0.668635480 1.103199460 C13 C -0.230347710 0.619396510 1.240855820 C14 C 0.058632710 0.751241250 0.786842790 C15 C 0.120938250 0.675852040 0.726024960 C16 C 0.157668210 0.611516370 0.645044910 C17 C 0.213008060 0.548258960 0.599519790 C18 C 0.083558680 0.858838890 0.776675560 C19 C 0.088860710 0.948405450 0.738280770 C20 C 0.112757490 1.039084450 0.735362600 C21 C -0.005984890 0.720349290 0.901006610 C22 C -0.075964920 0.693427060 0.967141490 C23 C -0.127366080 0.667579800 1.068774560 H1 H 0.105697950 0.753993390 0.876640410 H2 H 0.208176240 0.614469370 0.741443460 H3 H 0.139374590 0.951357160 0.834672520 H4 H -0.025444770 0.696377210 1.063523980 H5 H 0.313604310 0.459718200 0.576828490 H6 H 0.168681530 1.169156880 0.773204590 H7 H -0.178363310 0.632132870 1.255077110 H8 H 0.044653600 0.750421490 0.760162360 H9 H 0.143759390 0.610699550 0.618529930 H10 H 0.074957340 0.947587260 0.711758250 H11 H -0.089861860 0.692608090 0.940610080 H12 H 0.261275930 0.456656240 0.476981500 H13 H 0.116351670 1.166096210 0.673359560 H14 H -0.230692180 0.629073140 1.155230680 O1 O 0.353975190 0.366032850 0.435534230 O2 O 0.163620090 1.297836120 0.693473040 O3 O -0.292195540 0.592478900 1.326374310 N1 N 0.287808530 0.478006510 0.572637730 N2 N 0.152259950 1.141602090 0.756311090 N3 N -0.172365330 0.639312060 1.207053890 N4 N 0.259625740 0.476357430 0.518863120 N5 N 0.124077630 1.139952990 0.702535780 N6 N -0.200547840 0.637662730 1.153278770 #END data_T2_01213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.9389 _cell_length_b 21.7508 _cell_length_c 16.8118 _cell_angle_alpha 90.0 _cell_angle_beta 93.2113 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331177250 0.938407570 0.673248580 C2 C 0.364425290 0.917528560 0.591636870 C3 C 0.458423060 0.930816490 0.559074700 C4 C 0.473980160 0.907438560 0.483654010 C5 C 0.536935180 0.880310820 0.363157250 C6 C 0.229274320 0.973204340 0.657868040 C7 C 0.209604940 1.033323540 0.681000190 C8 C 0.111466800 1.056782690 0.661293370 C9 C -0.035404030 1.116089010 0.643628360 C10 C 0.304382240 0.879866900 0.718121900 C11 C 0.347897200 0.861491740 0.791901710 C12 C 0.312965910 0.806435830 0.822851010 C13 C 0.282753130 0.720833760 0.898673800 C14 C 0.191594230 0.873164490 0.597024100 C15 C 0.288477930 0.882029730 0.550163180 C16 C 0.303936190 0.858607130 0.474711530 C17 C 0.397856290 0.871857150 0.442083890 C18 C 0.153326450 0.937705340 0.616394000 C19 C 0.055116570 0.961113380 0.596636010 C20 C 0.035342670 1.021201380 0.619723060 C21 C 0.228434420 0.844367780 0.676647860 C22 C 0.193409560 0.789282110 0.707537980 C23 C 0.236842190 0.770854480 0.781281040 H1 H 0.390170490 0.965981320 0.705460670 H2 H 0.517078050 0.958228130 0.591111830 H3 H 0.268262240 1.060737020 0.713031860 H4 H 0.406556960 0.888907560 0.823927070 H5 H 0.624047170 0.934062780 0.446425380 H6 H 0.100066090 1.149915960 0.703204660 H7 H 0.391355430 0.788057260 0.936683690 H8 H 0.132604360 0.845591290 0.564807340 H9 H 0.245282080 0.831186520 0.442687310 H10 H -0.003535310 0.933694620 0.564606440 H11 H 0.134759630 0.761865810 0.675502220 H12 H 0.403256890 0.830862230 0.325854860 H13 H -0.120725530 1.046715250 0.582635670 H14 H 0.170563350 0.684857330 0.816113880 O1 O 0.592720140 0.875154440 0.308093220 O2 O -0.095498160 1.158660520 0.645364250 O3 O 0.287100500 0.683380620 0.952017150 N1 N 0.556808320 0.911755490 0.434703210 N2 N 0.066688380 1.113664570 0.674880790 N3 N 0.339131430 0.775198770 0.893283920 N4 N 0.437896710 0.856174460 0.369767410 N5 N -0.052223150 1.058083710 0.609944500 N6 N 0.220219920 0.719617700 0.828347690 #END data_T2_01214 loop_ _symmetry_equiv_pos_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 12.4461 _cell_length_b 14.2638 _cell_length_c 14.639 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.994653200 0.485343000 0.488216530 C2 C 1.079240380 0.512852900 0.417304860 C3 C 1.177223580 0.556026260 0.435453710 C4 C 1.243335660 0.575373010 0.361181020 C5 C 1.379264370 0.621502860 0.264449430 C6 C 0.890542550 0.533944490 0.459205140 C7 C 0.829825300 0.594869590 0.512590340 C8 C 0.737197500 0.631961430 0.473563730 C9 C 0.580166260 0.710827360 0.441885660 C10 C 0.975380170 0.380209080 0.475701030 C11 C 0.986041070 0.311863470 0.542946220 C12 C 0.964818290 0.219653940 0.517781330 C13 C 0.939577560 0.059882230 0.511684500 C14 C 0.937916230 0.442921500 0.323791880 C15 C 1.048369600 0.489771200 0.327841320 C16 C 1.114428540 0.509075120 0.253472870 C17 C 1.212393170 0.552237610 0.271509490 C18 C 0.859671550 0.510862780 0.369740980 C19 C 0.767029790 0.547918020 0.330607520 C20 C 0.706254830 0.608826260 0.383891970 C21 C 0.944509270 0.357127250 0.386236820 C22 C 0.923245730 0.264912330 0.360964410 C23 C 0.933875840 0.196518530 0.428110010 H1 H 1.018634480 0.503273470 0.557705570 H2 H 1.201064250 0.573842560 0.504549880 H3 H 0.853670060 0.612691850 0.581684030 H4 H 1.009890290 0.329692910 0.612037100 H5 H 1.389241320 0.641754380 0.406453090 H6 H 0.657659450 0.723523330 0.568899800 H7 H 0.986725040 0.127590450 0.632792490 H8 H 0.913940260 0.424994920 0.254300550 H9 H 1.090586370 0.491239160 0.184381890 H10 H 0.743191600 0.530087940 0.261514120 H11 H 0.899411390 0.247089480 0.291868210 H12 H 1.299495590 0.574652500 0.146368890 H13 H 0.567911760 0.656420190 0.308816230 H14 H 0.896976950 0.060488790 0.372708580 O1 O 1.462872500 0.653365100 0.235790800 O2 O 0.501981530 0.760754040 0.449157550 O3 O 0.934200710 -0.021962910 0.533072960 N1 N 1.344105490 0.616954120 0.354824190 N2 N 0.659802220 0.693450320 0.506769780 N3 N 0.967571120 0.136030190 0.566541090 N4 N 1.295770840 0.580814710 0.214750070 N5 N 0.611467800 0.657311460 0.366695400 N6 N 0.919236780 0.099891010 0.426466610 #END data_T2_01215 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 23.7255 _cell_length_b 9.6383 _cell_length_c 15.2529 _cell_angle_alpha 90.0 _cell_angle_beta 56.6544 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.016754910 0.394834980 0.227683770 C2 C -0.030762730 0.518479850 0.280178690 C3 C -0.099427690 0.520281850 0.319815610 C4 C -0.134001250 0.643489040 0.364845070 C5 C -0.212696080 0.817890300 0.445580880 C6 C 0.073810010 0.445172380 0.119320860 C7 C 0.093091810 0.385330250 0.023662600 C8 C 0.146488720 0.446872170 -0.066628930 C9 C 0.230148180 0.507454510 -0.235624080 C10 C 0.048712430 0.368535470 0.290120760 C11 C 0.046867110 0.244272390 0.338114200 C12 C 0.079126110 0.241381390 0.391516020 C13 C 0.123770250 0.183050210 0.487724900 C14 C 0.077433320 0.610806700 0.237273800 C15 C 0.002252550 0.635990130 0.285396600 C16 C -0.032270350 0.759313590 0.330429650 C17 C -0.100909250 0.761272500 0.370075190 C18 C 0.106825490 0.562683510 0.124538700 C19 C 0.160249720 0.624364650 0.034276880 C20 C 0.179580820 0.564656040 -0.061399060 C21 C 0.081727900 0.486046640 0.295338770 C22 C 0.114024730 0.483305480 0.348728160 C23 C 0.112218070 0.359164550 0.396746160 H1 H -0.008891270 0.303562390 0.223631520 H2 H -0.124923540 0.429519610 0.315791660 H3 H 0.067592700 0.294574500 0.019637770 H4 H 0.021364360 0.153524090 0.334087930 H5 H -0.238734180 0.620455890 0.419990800 H6 H 0.166695200 0.336242440 -0.203653010 H7 H 0.069291080 0.039267860 0.458587020 H8 H 0.103075880 0.702084750 0.241327540 H9 H -0.006770660 0.850060170 0.334465860 H10 H 0.185746260 0.715117590 0.038312150 H11 H 0.139517980 0.574065850 0.352761510 H12 H -0.142753930 0.962076350 0.435160240 H13 H 0.262676770 0.677861210 -0.188484220 H14 H 0.165272670 0.380887660 0.473754490 O1 O -0.265291200 0.881678450 0.488721990 O2 O 0.267218640 0.508373000 -0.330391740 O3 O 0.139276920 0.118323560 0.539426020 N1 N -0.201220600 0.680627010 0.410890830 N2 N 0.178006100 0.414789890 -0.172457810 N3 N 0.086914220 0.136992930 0.446960620 N4 N -0.149528210 0.864614190 0.419060720 N5 N 0.229698280 0.598777700 -0.164288080 N6 N 0.138606410 0.320980770 0.455130640 #END data_T2_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 20.5479 _cell_length_b 16.8962 _cell_length_c 30.1972 _cell_angle_alpha 90.0 _cell_angle_beta 13.9891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613913150 0.650928700 0.841452100 C2 C 0.394402680 0.650165170 1.021915990 C3 C 0.436020240 0.645501220 1.039940120 C4 C 0.208839630 0.645637740 1.216885840 C5 C -0.093100260 0.643776640 1.474082730 C6 C 0.550565810 0.582016880 0.852121070 C7 C 0.723513680 0.520027870 0.727349950 C8 C 0.627697680 0.462833720 0.761461820 C9 C 0.568211110 0.355177360 0.755041460 C10 C 0.569755670 0.726465330 0.843645400 C11 C 0.758800980 0.785949160 0.711788240 C12 C 0.679080120 0.850259440 0.738820170 C13 C 0.649292170 0.966852330 0.719339600 C14 C 0.135704290 0.659483880 1.124163860 C15 C 0.134208970 0.654820100 1.175739540 C16 C -0.093248720 0.654969940 1.352838010 C17 C -0.051959040 0.650303530 1.371067050 C18 C 0.290370340 0.586671720 1.005945690 C19 C 0.194238940 0.529496690 1.040251350 C20 C 0.366898410 0.467499280 0.915643390 C21 C 0.309559980 0.731120290 0.997470150 C22 C 0.229529270 0.795417760 1.024687810 C23 C 0.418282080 0.854925280 0.893000980 H1 H 0.816013260 0.647312220 0.721974380 H2 H 0.636977210 0.641913690 0.921133980 H3 H 0.924463270 0.516436730 0.608551280 H4 H 0.959742330 0.782353590 0.592997960 H5 H 0.324649770 0.637977660 1.208975510 H6 H 0.930092080 0.373768980 0.550681300 H7 H 1.004294550 0.933758260 0.518024690 H8 H -0.066403010 0.663098730 1.243648980 H9 H -0.294192150 0.658572590 1.471631130 H10 H -0.006711710 0.533095780 1.159051770 H11 H 0.028570470 0.799012180 1.143496350 H12 H -0.431773240 0.651510240 1.656164310 H13 H 0.173671180 0.387302010 0.997867730 H14 H 0.247872880 0.947290020 0.965211770 O1 O -0.187830800 0.641460790 1.573543470 O2 O 0.607388800 0.294445600 0.708906070 O3 O 0.704836790 1.029956970 0.666027000 N1 N 0.177817970 0.641783450 1.283080730 N2 N 0.744125920 0.394640140 0.667335940 N3 N 0.813560750 0.918431260 0.636760110 N4 N -0.229570420 0.649071830 1.523924120 N5 N 0.336736750 0.401928180 0.908180010 N6 N 0.406171270 0.925719550 0.877604350 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0169 _cell_length_b 12.3974 _cell_length_c 38.3253 _cell_angle_alpha 90.0 _cell_angle_beta 125.595 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191187750 0.412050160 0.832166580 C2 C 0.250436610 0.436165660 0.813011310 C3 C 0.211707480 0.429140890 0.769821170 C4 C 0.278190480 0.454589810 0.758801040 C5 C 0.354964290 0.487359180 0.724415780 C6 C 0.252772630 0.325470670 0.866401070 C7 C 0.216012800 0.225335440 0.868111990 C8 C 0.284463370 0.157661860 0.902005470 C9 C 0.364860900 0.018582460 0.950510630 C10 C 0.198355050 0.514047750 0.856237660 C11 C 0.115839210 0.572500240 0.849390560 C12 C 0.138522180 0.663456540 0.874720870 C13 C 0.134451950 0.817146170 0.907420260 C14 C 0.378373020 0.469841000 0.889416260 C15 C 0.352284260 0.467609780 0.844160980 C16 C 0.418879230 0.493102380 0.833183650 C17 C 0.380274900 0.486107070 0.790023090 C18 C 0.354621000 0.356914830 0.897550930 C19 C 0.423186740 0.289297650 0.931475080 C20 C 0.386548090 0.189178880 0.933227610 C21 C 0.300203450 0.545492100 0.887387520 C22 C 0.323012030 0.636461860 0.912753320 C23 C 0.240606350 0.694973780 0.905942880 H1 H 0.112079080 0.387625570 0.807970340 H2 H 0.133045980 0.404865320 0.745765300 H3 H 0.137353600 0.201056100 0.844054340 H4 H 0.037182730 0.548216120 0.825330880 H5 H 0.200989860 0.437732780 0.690661070 H6 H 0.210047090 0.008571390 0.897653850 H7 H -0.000888640 0.739661180 0.858196740 H8 H 0.457483290 0.494264390 0.913610560 H9 H 0.497533420 0.517396150 0.857241860 H10 H 0.501843220 0.313587650 0.955531550 H11 H 0.401671390 0.660746770 0.936807990 H12 H 0.497076500 0.529145600 0.781217760 H13 H 0.506133360 0.099984520 0.988211270 H14 H 0.295198260 0.831072710 0.948754130 O1 O 0.369174130 0.496753380 0.696806190 O2 O 0.381066760 -0.066916020 0.968680360 O3 O 0.104017290 0.893326960 0.916851930 N1 N 0.265145850 0.456086500 0.719622110 N2 N 0.273622180 0.054648600 0.913236870 N3 N 0.076317350 0.738476360 0.876338630 N4 N 0.424609890 0.505319040 0.768393490 N5 N 0.433086500 0.103880780 0.962008140 N6 N 0.235781730 0.787708900 0.925109930 #END data_T2_01218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.2907 _cell_length_b 15.8932 _cell_length_c 11.2541 _cell_angle_alpha 48.7706 _cell_angle_beta 93.0219 _cell_angle_gamma 59.1409 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911390520 0.764505440 0.434791250 C2 C 0.988333450 0.758944710 0.509179170 C3 C 1.088374080 0.619915110 0.692912230 C4 C 1.146459940 0.640499950 0.732669400 C5 C 1.271977940 0.608804760 0.868931000 C6 C 0.806159470 0.887453460 0.380486070 C7 C 0.752986360 0.856502170 0.456002710 C8 C 0.657820280 0.985195300 0.387499920 C9 C 0.500506810 1.153015660 0.323947880 C10 C 0.888613990 0.841339200 0.239470670 C11 C 0.904813650 0.771584380 0.196446340 C12 C 0.879046510 0.861456720 0.009383540 C13 C 0.849820880 0.957626070 -0.272977330 C14 C 0.836713660 1.048520030 0.178559850 C15 C 0.947701550 0.913477460 0.369763100 C16 C 1.005723610 0.934255120 0.409321750 C17 C 1.105733650 0.795391900 0.592929240 C18 C 0.765527300 1.041987190 0.241069310 C19 C 0.670335210 1.170845330 0.172409500 C20 C 0.617093790 1.140087650 0.247759740 C21 C 0.847981900 0.995872960 0.100053740 C22 C 0.822162800 1.085925900 -0.087145210 C23 C 0.838320280 1.016348370 -0.130356440 H1 H 0.942953590 0.644471240 0.543086570 H2 H 1.119753410 0.500569720 0.800569870 H3 H 0.784369600 0.737153470 0.563672020 H4 H 0.936201200 0.652231930 0.304129330 H5 H 1.297415440 0.409335670 1.024070530 H6 H 0.591126360 0.907566460 0.525121710 H7 H 0.910947040 0.728670040 -0.021332750 H8 H 0.805155700 1.168550240 0.070274370 H9 H 0.974342920 1.053603140 0.301635740 H10 H 0.638958310 1.290190140 0.064734920 H11 H 0.790789590 1.205267550 -0.194806660 H12 H 1.179292650 0.858585560 0.618767320 H13 H 0.473001680 1.356818000 0.119815010 H14 H 0.792821950 1.177921830 -0.426637820 O1 O 1.352538390 0.548533470 0.982763370 O2 O 0.424868090 1.202932120 0.327408850 O3 O 0.844944240 0.967953860 -0.390309590 N1 N 1.246623200 0.530595860 0.897287530 N2 N 0.585978100 0.996627640 0.430599230 N3 N 0.885100640 0.829313440 -0.080565470 N4 N 1.183005430 0.772549550 0.679002070 N5 N 0.522360580 1.238581220 0.212314670 N6 N 0.821483170 1.071267170 -0.298850510 #END data_T2_01219 loop_ _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 14.3545 _cell_length_b 21.837 _cell_length_c 20.0065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014858780 0.326864910 0.500761790 C2 C -0.065323810 0.365584970 0.473373620 C3 C -0.059239330 0.407987600 0.421621580 C4 C -0.140515530 0.438692880 0.403973720 C5 C -0.252377000 0.500482380 0.356519520 C6 C 0.019986580 0.340637300 0.575639140 C7 C 0.097819640 0.362066500 0.609898580 C8 C 0.088308310 0.371786280 0.678281260 C9 C 0.108893940 0.394837740 0.789595660 C10 C -0.016371020 0.260115890 0.494769410 C11 C 0.030870970 0.213845870 0.461007230 C12 C -0.009242300 0.155852310 0.461346840 C13 C -0.045138400 0.053933780 0.447078530 C14 C -0.140561700 0.306028310 0.561449980 C15 C -0.149888180 0.354247650 0.506394170 C16 C -0.231254640 0.384926080 0.488789710 C17 C -0.225276530 0.427329190 0.437071010 C18 C -0.064578340 0.329299980 0.608659960 C19 C -0.074197560 0.339004820 0.677067320 C20 C 0.003547180 0.360422720 0.711378730 C21 C -0.100936050 0.248778510 0.527790150 C22 C -0.141145200 0.190784390 0.528175720 C23 C -0.094003100 0.144488600 0.494444050 H1 H 0.080542360 0.335672870 0.475112420 H2 H 0.006071100 0.416737000 0.396117710 H3 H 0.163128130 0.370820520 0.584394040 H4 H 0.096177400 0.222605360 0.435502110 H5 H -0.113441640 0.501410110 0.323273410 H6 H 0.217305510 0.404686040 0.719756670 H7 H 0.076277450 0.092598190 0.406171410 H8 H -0.206247750 0.297223910 0.587097560 H9 H -0.296564120 0.376163880 0.514289600 H10 H -0.139508920 0.330247170 0.702566590 H11 H -0.206458480 0.182032120 0.553674780 H12 H -0.359283270 0.468450920 0.419269050 H13 H -0.028535350 0.371725660 0.815753030 H14 H -0.169563310 0.059638680 0.502168350 O1 O -0.290746790 0.537742140 0.321174960 O2 O 0.143670700 0.410694330 0.841930670 O3 O -0.041566130 0.000791200 0.430050620 N1 N -0.158949030 0.482913100 0.355746480 N2 N 0.150423260 0.392447220 0.726609770 N3 N 0.018523250 0.100522130 0.433305940 N4 N -0.291352500 0.465162050 0.407447090 N5 N 0.018019590 0.374696580 0.778310390 N6 N -0.113880600 0.082771320 0.485006480 #END data_T2_01220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.3166 _cell_length_b 42.0871 _cell_length_c 7.1706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697411210 0.656211460 0.320070250 C2 C 0.656500430 0.664978410 0.402100300 C3 C 0.622094630 0.672341020 0.300858030 C4 C 0.587680720 0.679708380 0.401872100 C5 C 0.524169040 0.693310770 0.499999970 C6 C 0.727462700 0.679871300 0.402099770 C7 C 0.752737110 0.699763750 0.300856610 C8 C 0.778018980 0.719660370 0.401873200 C9 C 0.824679440 0.756381330 0.500000940 C10 C 0.708270560 0.623780140 0.402099740 C11 C 0.717391020 0.596505860 0.300857660 C12 C 0.726511390 0.569224120 0.401873530 C13 C 0.743341960 0.518872790 0.500000660 C14 C 0.697411180 0.656211390 0.679931120 C15 C 0.656500480 0.664978340 0.597900960 C16 C 0.622094640 0.672340910 0.699142670 C17 C 0.587680750 0.679708290 0.598127980 C18 C 0.727462730 0.679871270 0.597901690 C19 C 0.752737050 0.699763640 0.699145440 C20 C 0.778019030 0.719660380 0.598129480 C21 C 0.708270570 0.623780070 0.597901790 C22 C 0.717390990 0.596505830 0.699144270 C23 C 0.726511440 0.569224010 0.598128970 H1 H 0.697409990 0.656212070 0.167983450 H2 H 0.622095890 0.672337740 0.149639480 H3 H 0.752736260 0.699762340 0.149638080 H4 H 0.717387820 0.596506720 0.149639000 H5 H 0.538807800 0.690175380 0.215388910 H6 H 0.813928670 0.747914170 0.215389630 H7 H 0.739454050 0.530476650 0.215389790 H8 H 0.697410010 0.656211900 0.832017930 H9 H 0.622095700 0.672337520 0.850361180 H10 H 0.752736030 0.699762110 0.850363970 H11 H 0.717387860 0.596506620 0.850362940 H12 H 0.538807830 0.690175200 0.784611160 H13 H 0.813929530 0.747913640 0.784612170 H14 H 0.739454930 0.530476650 0.784612470 O1 O 0.489095770 0.700822400 0.500000070 O2 O 0.850452160 0.776655620 0.500001300 O3 O 0.752629440 0.491065760 0.500001030 N1 N 0.549056960 0.687977440 0.346716440 N2 N 0.806397070 0.741988820 0.346717360 N3 N 0.736747220 0.538604640 0.346717250 N4 N 0.549057020 0.687977280 0.653283870 N5 N 0.806396970 0.741988840 0.653284940 N6 N 0.736747110 0.538604570 0.653285090 #END data_T2_01221 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 29.0032 _cell_length_b 29.0032 _cell_length_c 13.3982 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110833340 0.465736250 0.141090650 C2 C 0.102104100 0.481833050 0.248159300 C3 C 0.075583560 0.458955000 0.319166250 C4 C 0.071859010 0.479336880 0.412813210 C5 C 0.055022990 0.498071540 0.575764560 C6 C 0.094933500 0.505116470 0.073388570 C7 C 0.062376320 0.501823250 -0.002589900 C8 C 0.052618820 0.541793140 -0.055965660 C9 C 0.024654410 0.596674230 -0.164353220 C10 C 0.163213500 0.462889090 0.129248290 C11 C 0.188070130 0.424084540 0.100279470 C12 C 0.235739840 0.428533290 0.093933380 C13 C 0.313762630 0.417856390 0.072349230 C14 C 0.151405880 0.542702460 0.181338920 C15 C 0.124179720 0.523710440 0.270058270 C16 C 0.120488250 0.544139180 0.363711890 C17 C 0.093985960 0.521311600 0.434763140 C18 C 0.117009180 0.546994150 0.095287680 C19 C 0.107281460 0.587008300 0.041956410 C20 C 0.074745700 0.583768020 -0.034015760 C21 C 0.185289250 0.504766770 0.151147500 C22 C 0.232974940 0.509269180 0.144825370 C23 C 0.257866780 0.470507910 0.115883230 H1 H 0.093685350 0.433208450 0.124083570 H2 H 0.058538850 0.426610670 0.302250890 H3 H 0.045328870 0.469479830 -0.019500440 H4 H 0.171019380 0.391742220 0.083374220 H5 H 0.029365310 0.437718650 0.508903710 H6 H 0.001566410 0.527988430 -0.168682490 H7 H 0.266241350 0.364280000 0.048043040 H8 H 0.168552030 0.575230580 0.198351630 H9 H 0.137541840 0.576479320 0.380622730 H10 H 0.124332340 0.619349360 0.058871930 H11 H 0.250022530 0.541611470 0.161745710 H12 H 0.093542410 0.559462550 0.572567630 H13 H 0.065744120 0.649732300 -0.105020540 H14 H 0.330418410 0.486024270 0.111704890 O1 O 0.039616070 0.496827500 0.659691020 O2 O 0.003108280 0.615389580 -0.230281220 O3 O 0.350740470 0.400368280 0.054386090 N1 N 0.048677720 0.466168230 0.499067240 N2 N 0.022670110 0.550606940 -0.134727950 N3 N 0.270240550 0.397481270 0.067962640 N4 N 0.083241820 0.531736120 0.533354770 N5 N 0.057233980 0.616174940 -0.100440070 N6 N 0.304804570 0.463049270 0.102250620 #END data_T2_01222 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 16.2983 _cell_length_b 16.2983 _cell_length_c 16.2983 _cell_angle_alpha 101.5335 _cell_angle_beta 101.5335 _cell_angle_gamma 101.5335 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623081560 0.968991940 0.617727710 C2 C 0.607941540 1.045463390 0.679174290 C3 C 0.561464300 1.103485640 0.655172280 C4 C 0.555055970 1.168976070 0.721091890 C5 C 0.525748070 1.286601280 0.803494420 C6 C 0.721165370 0.981846300 0.635497810 C7 C 0.769920040 0.986375710 0.574763060 C8 C 0.858761630 0.998351320 0.603941870 C9 C 1.005232540 1.017201110 0.618535050 C10 C 0.588881990 0.888717670 0.647914370 C11 C 0.526382260 0.814956440 0.597630550 C12 C 0.503937410 0.748626790 0.637264270 C13 C 0.445015880 0.622959640 0.671154670 C14 C 0.694373950 0.982242210 0.777710340 C15 C 0.646731820 1.052672710 0.766220960 C16 C 0.640368810 1.118150560 0.832236870 C17 C 0.593936360 1.176202150 0.808340940 C18 C 0.759955980 0.989055780 0.722545050 C19 C 0.848825310 1.001040920 0.751829550 C20 C 0.897642320 1.005577600 0.691191090 C21 C 0.627672490 0.895927100 0.734961690 C22 C 0.605287270 0.829621630 0.774696010 C23 C 0.542817710 0.755852790 0.724513110 H1 H 0.592951160 0.963394910 0.550115530 H2 H 0.531501250 1.097909000 0.587944620 H3 H 0.739958160 0.980805870 0.507536670 H4 H 0.496422010 0.809394550 0.530405510 H5 H 0.480598930 1.249842720 0.668027530 H6 H 0.919566690 1.003197140 0.498694980 H7 H 0.406679390 0.642286000 0.546874650 H8 H 0.724503670 0.987844820 0.845323980 H9 H 0.670321560 1.123709970 0.899463180 H10 H 0.878779250 1.006607000 0.819057100 H11 H 0.635243250 0.835195510 0.841924910 H12 H 0.593368030 1.270801550 0.921085510 H13 H 1.032336190 1.024154110 0.751752560 H14 H 0.519449960 0.663244070 0.799932280 O1 O 0.498827620 1.349562430 0.824909000 O2 O 1.075381130 1.025599230 0.602499990 O3 O 0.401731190 0.551573210 0.665783780 N1 N 0.514477520 1.236273600 0.720153800 N2 N 0.925083510 1.005577360 0.561765090 N3 N 0.445358370 0.667977240 0.606823740 N4 N 0.575211800 1.247561270 0.856443830 N5 N 0.985817970 1.016865600 0.698055270 N6 N 0.506092680 0.679265320 0.743114050 #END data_T2_01223 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 20.0142 _cell_length_b 20.0142 _cell_length_c 20.0142 _cell_angle_alpha 115.7428 _cell_angle_beta 115.7428 _cell_angle_gamma 115.7428 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110737300 0.779403740 0.168114750 C2 C 0.177299440 0.899392240 0.226413270 C3 C 0.246729550 0.997327750 0.339286550 C4 C 0.300212330 1.098820060 0.376325380 C5 C 0.405868580 1.284584510 0.477791860 C6 C -0.016093450 0.695854780 0.058593300 C7 C -0.109319850 0.622612800 0.030325740 C8 C -0.218527710 0.552882790 -0.073812600 C9 C -0.413115460 0.422645820 -0.232893070 C10 C 0.151602960 0.747262550 0.127050580 C11 C 0.199426260 0.717293520 0.156382930 C12 C 0.231311050 0.690857330 0.109867450 C13 C 0.297128620 0.640529840 0.057140460 C14 C 0.082349590 0.785689980 0.033158750 C15 C 0.161853590 0.902812400 0.152983440 C16 C 0.215310790 1.004285100 0.189920710 C17 C 0.284730660 1.102248240 0.302724890 C18 C -0.031539490 0.699274980 -0.014837000 C19 C -0.140738770 0.629570460 -0.119041480 C20 C -0.234009690 0.556310930 -0.147413330 C21 C 0.136157090 0.750682850 0.053620310 C22 C 0.168007240 0.724250980 0.007016380 C23 C 0.215829410 0.694285450 0.036267100 H1 H 0.122736210 0.776750590 0.225153300 H2 H 0.258662980 0.994682350 0.395995560 H3 H -0.097385790 0.619973610 0.087038730 H4 H 0.211360580 0.714661240 0.213100270 H5 H 0.402183930 1.237191190 0.552658640 H6 H -0.347598960 0.448075770 -0.097980520 H7 H 0.302649000 0.647578000 0.167567420 H8 H 0.070353620 0.788350100 -0.023874860 H9 H 0.203386910 1.006923360 0.133209390 H10 H -0.152662120 0.632214780 -0.175748950 H11 H 0.156083560 0.726901610 -0.049687320 H12 H 0.357280710 1.247134480 0.339187260 H13 H -0.392503340 0.458016610 -0.311453760 H14 H 0.257743400 0.657518830 -0.045906150 O1 O 0.468490400 1.386223240 0.554147340 O2 O -0.516301020 0.349762550 -0.300430550 O3 O 0.337768630 0.611810590 0.048361200 N1 N 0.373531020 1.209784050 0.481096360 N2 N -0.327803510 0.471668620 -0.127494620 N3 N 0.280392170 0.658243920 0.120864790 N4 N 0.349347400 1.215139090 0.366126480 N5 N -0.351987190 0.477024120 -0.242464300 N6 N 0.256208750 0.663599480 0.005895110 #END data_T2_01224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.9368 _cell_length_b 22.3595 _cell_length_c 11.8 _cell_angle_alpha 39.7814 _cell_angle_beta 129.6801 _cell_angle_gamma 101.9669 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494081060 0.736479140 0.833515660 C2 C 0.597483510 0.689073580 0.965813910 C3 C 0.613884940 0.715547760 0.838362980 C4 C 0.714129580 0.663220840 0.994515430 C5 C 0.862541330 0.601030390 1.158910580 C6 C 0.494361380 0.632704800 1.017034530 C7 C 0.424038220 0.611759190 0.932672990 C8 C 0.437534860 0.512009410 1.131920400 C9 C 0.425843190 0.362312740 1.375829980 C10 C 0.492390390 0.791806620 0.862737750 C11 C 0.420434530 0.904651660 0.648628080 C12 C 0.432302900 0.938727050 0.718092270 C13 C 0.417609980 1.036017930 0.722474900 C14 C 0.643230000 0.596294110 1.338091030 C15 C 0.678635470 0.612798860 1.240353810 C16 C 0.778959010 0.560394740 1.396813750 C17 C 0.795470250 0.586768830 1.269693530 C18 C 0.575513900 0.556429440 1.291576320 C19 C 0.589114170 0.456604530 1.491129640 C20 C 0.518875710 0.435556960 1.407099360 C21 C 0.573542990 0.715531330 1.137279600 C22 C 0.585509500 0.749497680 1.207081780 C23 C 0.513643350 0.862275250 0.993269730 H1 H 0.431049010 0.795723730 0.620270010 H2 H 0.551206610 0.774464360 0.626324650 H3 H 0.361364290 0.670671040 0.720639400 H4 H 0.357765530 0.963557800 0.436600060 H5 H 0.719747290 0.717425780 0.753666820 H6 H 0.319943090 0.498885440 0.952250630 H7 H 0.312422630 1.115660290 0.354107230 H8 H 0.706266460 0.537046960 1.551339310 H9 H 0.841629870 0.501496090 1.608834440 H10 H 0.651789310 0.397701190 1.703155010 H11 H 0.648189400 0.690588330 1.419113300 H12 H 0.955668590 0.495683500 1.551796020 H13 H 0.555862980 0.277143820 1.750379430 H14 H 0.548342850 0.893917160 1.152237640 O1 O 0.922039750 0.587796590 1.173713790 O2 O 0.396916600 0.300765420 1.434533650 O3 O 0.387046960 1.110859850 0.648910190 N1 N 0.756789310 0.670141800 0.933472930 N2 N 0.382826540 0.465713790 1.119234150 N3 N 0.375774160 1.042623140 0.559751140 N4 N 0.883849920 0.550717660 1.363323190 N5 N 0.509887550 0.346289140 1.549085060 N6 N 0.502835240 0.923198660 0.989602160 #END data_T2_01225 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 17.3598 _cell_length_b 9.5655 _cell_length_c 22.8912 _cell_angle_alpha 90.0 _cell_angle_beta 40.6785 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221717960 0.858569580 0.734190870 C2 C 0.345843310 0.884871280 0.686886780 C3 C 0.408513070 1.009750600 0.647134440 C4 C 0.520751000 1.012558130 0.607362180 C5 C 0.706274250 1.071032370 0.533946830 C6 C 0.232411160 0.733251040 0.686867040 C7 C 0.199693330 0.730612770 0.647085220 C8 C 0.216511080 0.605870010 0.607293940 C9 C 0.225918530 0.428948700 0.533856980 C10 C 0.147166540 0.809046540 0.828828340 C11 C 0.042799120 0.870174320 0.908412160 C12 C -0.012043550 0.809221560 0.988013960 C13 C -0.134887480 0.750034970 1.134927240 C14 C 0.309862550 0.641352550 0.734186810 C15 C 0.393802630 0.766683160 0.686884690 C16 C 0.506069020 0.769340410 0.647130080 C17 C 0.568821840 0.894095310 0.607360120 C18 C 0.280370940 0.615062160 0.686864810 C19 C 0.297250500 0.490200210 0.647080770 C20 C 0.264582210 0.487406820 0.607291620 C21 C 0.195126320 0.690857650 0.828826230 C22 C 0.140355760 0.629762970 0.908407580 C23 C 0.036027120 0.690758970 0.988011960 H1 H 0.184469570 0.950373370 0.734190310 H2 H 0.371463530 1.101027930 0.647145900 H3 H 0.162652330 0.821893060 0.647090350 H4 H 0.005767990 0.961457870 0.908409770 H5 H 0.599339760 1.215697890 0.550871870 H6 H 0.159561470 0.627864740 0.550797960 H7 H -0.170731910 0.921838220 1.101067760 H8 H 0.347118380 0.549552800 0.734182970 H9 H 0.543098920 0.678062920 0.647138120 H10 H 0.334288760 0.398925580 0.647082600 H11 H 0.177403650 0.538490950 0.908401850 H12 H 0.738765160 0.872107340 0.550865660 H13 H 0.298984430 0.284272560 0.550793180 H14 H -0.031307780 0.578245570 1.101061550 O1 O 0.795453070 1.136033310 0.493405230 O2 O 0.217820190 0.363948460 0.493317890 O3 O -0.215987750 0.750073970 1.216058020 N1 N 0.605440870 1.117433980 0.562725310 N2 N 0.194094390 0.567588900 0.562644750 N3 N -0.114875130 0.842539850 1.077356210 N4 N 0.680531330 0.932385510 0.562722150 N5 N 0.269185580 0.382540540 0.562641030 N6 N -0.039784040 0.657491440 1.077352740 #END data_T2_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 18.7484 _cell_length_b 8.0556 _cell_length_c 16.4483 _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 0.452667100 0.216691180 0.176930000 C2 C 0.431315330 0.266139570 0.090500700 C3 C 0.389537730 0.172636590 0.037633640 C4 C 0.376041970 0.239657130 -0.038783460 C5 C 0.338796620 0.293249700 -0.169549250 C6 C 0.534194060 0.222270900 0.179379960 C7 C 0.578946010 0.091862320 0.201254680 C8 C 0.651996980 0.121979340 0.199604110 C9 C 0.774470550 0.107472220 0.206832270 C10 C 0.426898390 0.356998060 0.232286270 C11 C 0.381408800 0.339883540 0.298625400 C12 C 0.364191670 0.483321610 0.341444870 C13 C 0.320064250 0.677960340 0.430743230 C14 C 0.502990340 0.502317890 0.135064070 C15 C 0.458696280 0.421549420 0.067721550 C16 C 0.445234170 0.488760900 -0.008702370 C17 C 0.403486530 0.395428330 -0.061615580 C18 C 0.561575260 0.377681640 0.156600590 C19 C 0.634642960 0.407989920 0.154918030 C20 C 0.679441760 0.277750620 0.176771830 C21 C 0.454279500 0.512409010 0.209506900 C22 C 0.437105580 0.656009220 0.252289010 C23 C 0.391636150 0.639092500 0.318612870 H1 H 0.431398650 0.095976490 0.194620890 H2 H 0.368387560 0.052619960 0.055233140 H3 H 0.557796310 -0.028158480 0.218848110 H4 H 0.360259900 0.219857560 0.316211830 H5 H 0.310743480 0.072949630 -0.108928680 H6 H 0.709603500 -0.097124750 0.235657660 H7 H 0.293585460 0.425155030 0.440629930 H8 H 0.524257790 0.623030230 0.117367800 H9 H 0.466376780 0.608792990 -0.026288400 H10 H 0.655786070 0.528017900 0.137326070 H11 H 0.458249850 0.776032080 0.234690250 H12 H 0.390343960 0.524749650 -0.175151360 H13 H 0.789204450 0.354676170 0.169436780 H14 H 0.373187240 0.876954830 0.374408280 O1 O 0.310650480 0.279834620 -0.235458020 O2 O 0.834526150 0.056459700 0.217142750 O3 O 0.288107910 0.742440040 0.486352220 N1 N 0.337328970 0.181113140 -0.104943020 N2 N 0.710417540 0.022020770 0.217366840 N3 N 0.321300230 0.510543160 0.409109200 N4 N 0.380199570 0.424440290 -0.140608570 N5 N 0.753288240 0.265347630 0.181700770 N6 N 0.364170790 0.753870480 0.373443210 #END data_T2_01227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.8301 _cell_length_b 21.7215 _cell_length_c 16.5003 _cell_angle_alpha 90.0 _cell_angle_beta 87.7347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296296450 1.060803790 0.016809900 C2 C 0.301214320 0.996796750 -0.021428300 C3 C 0.276960390 0.943233060 0.008518380 C4 C 0.286424290 0.889348530 -0.035337600 C5 C 0.289178500 0.790031940 -0.084047760 C6 C 0.353889920 1.082206440 0.030735440 C7 C 0.373942690 1.100469490 0.104558620 C8 C 0.427720610 1.118433660 0.104584530 C9 C 0.512252070 1.151722310 0.136856530 C10 C 0.274802140 1.103040180 -0.048682730 C11 C 0.228343230 1.138800920 -0.041649530 C12 C 0.215591050 1.174262230 -0.108431090 C13 C 0.177333750 1.239840400 -0.199460110 C14 C 0.356284600 1.060260010 -0.114505970 C15 C 0.333853930 0.996500990 -0.092877410 C16 C 0.343353680 0.942631290 -0.136818630 C17 C 0.319139740 0.889052070 -0.106952840 C18 C 0.386529790 1.081910630 -0.040714070 C19 C 0.440336650 1.099867600 -0.040779950 C20 C 0.460436260 1.118137150 0.032969270 C21 C 0.307441960 1.102744360 -0.120132370 C22 C 0.294736930 1.138199060 -0.186987170 C23 C 0.248306410 1.173965800 -0.180046190 H1 H 0.270943990 1.061031410 0.072307630 H2 H 0.251749010 0.943466090 0.063695550 H3 H 0.348732630 1.100698020 0.159737140 H4 H 0.203134860 1.139024310 0.013530800 H5 H 0.244869520 0.813319410 0.022782510 H6 H 0.449092200 1.144453870 0.225019240 H7 H 0.142471600 1.225110640 -0.082881630 H8 H 0.381637300 1.060028130 -0.170003420 H9 H 0.368557860 0.942407100 -0.192003090 H10 H 0.465542150 1.099639000 -0.095963050 H11 H 0.319944320 1.137965550 -0.242168420 H12 H 0.339757780 0.812459420 -0.184930910 H13 H 0.543980480 1.143595320 0.017305690 H14 H 0.237360560 1.224251670 -0.290594580 O1 O 0.281666110 0.735267930 -0.091173130 O2 O 0.549897170 1.170198160 0.174449320 O3 O 0.147168620 1.276128320 -0.229960470 N1 N 0.268953310 0.829126600 -0.023061280 N2 N 0.459982570 1.138856650 0.166110280 N3 N 0.173184770 1.214316140 -0.121885000 N4 N 0.320057460 0.828663550 -0.134930060 N5 N 0.511086880 1.138393240 0.054241610 N6 N 0.224289000 1.213852770 -0.233753920 #END data_T2_01228 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 29.6745 _cell_length_b 51.3412 _cell_length_c 7.2928 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.567744200 0.182866320 0.530246430 C2 C 0.580056600 0.159265850 0.412427320 C3 C 0.592183230 0.134754850 0.477309460 C4 C 0.602193950 0.115778960 0.347369420 C5 C 0.621603860 0.078340040 0.192607660 C6 C 0.599850860 0.204706920 0.472903950 C7 C 0.628631410 0.218412570 0.588647070 C8 C 0.655294950 0.237663300 0.509578940 C9 C 0.705431640 0.270773650 0.448709920 C10 C 0.520735920 0.191366940 0.468375550 C11 C 0.482989460 0.193845320 0.580295840 C12 C 0.443109640 0.201863680 0.497402470 C13 C 0.370434120 0.214242220 0.429470880 C14 C 0.563967230 0.192723540 0.183627590 C15 C 0.578001490 0.164629220 0.223831730 C16 C 0.588002920 0.145664590 0.093680820 C17 C 0.600134060 0.121154780 0.158335360 C18 C 0.597795810 0.210070320 0.284307120 C19 C 0.624451090 0.229322370 0.205014310 C20 C 0.653235180 0.243039150 0.320544460 C21 C 0.518680810 0.196730320 0.279778580 C22 C 0.478809250 0.204755100 0.196665270 C23 C 0.441049720 0.207239510 0.308368830 H1 H 0.569341290 0.178699610 0.676735570 H2 H 0.593765630 0.130613440 0.622965380 H3 H 0.630216520 0.214269860 0.734300670 H4 H 0.484577840 0.189701140 0.725946940 H5 H 0.619879550 0.079792820 0.480631500 H6 H 0.696620540 0.255968040 0.715097050 H7 H 0.389932680 0.204207090 0.697473820 H8 H 0.562371770 0.196888730 0.037136060 H9 H 0.586411010 0.149807350 -0.051971520 H10 H 0.622861840 0.233463850 0.059359730 H11 H 0.477223340 0.208895260 0.051008090 H12 H 0.613905110 0.095384860 -0.067644640 H13 H 0.690645600 0.271560620 0.166821480 H14 H 0.383958490 0.219799690 0.149198010 O1 O 0.632891320 0.056180670 0.159338350 O2 O 0.733681400 0.287577230 0.467296720 O3 O 0.330867230 0.219589300 0.444145590 N1 N 0.615198690 0.089865510 0.363859150 N2 N 0.686985930 0.254654800 0.583170230 N3 N 0.400119620 0.206246470 0.566696520 N4 N 0.611980950 0.098262980 0.068572770 N5 N 0.683768440 0.263052180 0.287883550 N6 N 0.396901970 0.214643850 0.271409560 #END data_T2_01229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.886 _cell_length_b 18.5302 _cell_length_c 9.4641 _cell_angle_alpha 90.0 _cell_angle_beta 95.8925 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167362010 0.953912540 0.775770000 C2 C 0.164823200 0.961226690 0.936200430 C3 C 0.141656300 1.021936050 1.006538820 C4 C 0.143456570 1.017819760 1.153623400 C5 C 0.135892860 1.038533130 1.391588710 C6 C 0.248321570 0.933593660 0.754348590 C7 C 0.295387560 0.971068200 0.671753570 C8 C 0.367431590 0.943706030 0.665860760 C9 C 0.489496230 0.921514230 0.621488370 C10 C 0.119305630 0.888026260 0.730096670 C11 C 0.057871480 0.887192360 0.627152830 C12 C 0.021385710 0.821515050 0.600915620 C13 C -0.056853560 0.728610020 0.519002400 C14 C 0.211777790 0.838555380 0.912266100 C15 C 0.188989840 0.898460660 1.010467860 C16 C 0.190814470 0.894261680 1.157608990 C17 C 0.167679350 0.954907810 1.228063540 C18 C 0.272488480 0.870827280 0.828616590 C19 C 0.344546210 0.843392540 0.822825580 C20 C 0.391654650 0.880794040 0.740301130 C21 C 0.143472440 0.825259810 0.804364750 C22 C 0.107030030 0.759517450 0.778223920 C23 C 0.045608420 0.758603210 0.675355510 H1 H 0.148590980 1.002666900 0.718087440 H2 H 0.122986320 1.070406600 0.949173010 H3 H 0.276719840 1.019541920 0.614396450 H4 H 0.039206640 0.935669880 0.569805550 H5 H 0.105299190 1.117743500 1.237365150 H6 H 0.429021030 1.010608230 0.532324700 H7 H -0.071166590 0.834011990 0.438530150 H8 H 0.230549320 0.789803610 0.969957070 H9 H 0.209472530 0.845782940 1.214958780 H10 H 0.363206520 0.794916920 0.880183850 H11 H 0.125693520 0.711045450 0.835591620 H12 H 0.175555270 0.935273240 1.453272270 H13 H 0.499277080 0.828137020 0.748229000 H14 H -0.000909440 0.651541270 0.654435220 O1 O 0.125027460 1.067342640 1.502446860 O2 O 0.550211340 0.926622530 0.576409390 O3 O -0.106756090 0.694678330 0.453231160 N1 N 0.124677530 1.067223390 1.254778840 N2 N 0.427486190 0.967016360 0.595310400 N3 N -0.040365020 0.801827060 0.507545360 N4 N 0.162515440 0.968949850 1.371060240 N5 N 0.465324370 0.868743050 0.711592540 N6 N -0.002527030 0.703553560 0.623827540 #END data_T2_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 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 20.7719 _cell_length_b 19.8949 _cell_length_c 16.0109 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674881770 0.460917990 0.998427130 C2 C 0.637302490 0.484291980 1.075286870 C3 C 0.604784700 0.545107650 1.083398580 C4 C 0.573332730 0.557018920 1.158670000 C5 C 0.514828190 0.600363140 1.268279870 C6 C 0.743123160 0.445472500 1.028784240 C7 C 0.799608280 0.473646220 0.997792670 C8 C 0.857177330 0.452901610 1.033946670 C9 C 0.962959810 0.435972660 1.071354960 C10 C 0.645514820 0.393466310 0.972901930 C11 C 0.619902930 0.377920380 0.894933980 C12 C 0.595350410 0.313448590 0.884102690 C13 C 0.549566810 0.215818500 0.834797410 C14 C 0.676784310 0.373884020 1.117895180 C15 C 0.638337700 0.436936610 1.140289460 C16 C 0.606890380 0.448780650 1.215622620 C17 C 0.574370300 0.509553460 1.223823700 C18 C 0.744158440 0.398116890 1.093787320 C19 C 0.801713890 0.377318280 1.130018210 C20 C 0.858215060 0.405436160 1.099100640 C21 C 0.646549980 0.346110650 1.037905020 C22 C 0.622008680 0.281593010 1.027158790 C23 C 0.596387970 0.265983200 0.949256220 H1 H 0.674076980 0.497702550 0.947938650 H2 H 0.603982350 0.581675560 1.033190930 H3 H 0.798805860 0.510218070 0.947589440 H4 H 0.619100680 0.414496860 0.844735870 H5 H 0.526927390 0.653736850 1.156037980 H6 H 0.937193210 0.503231750 0.975746780 H7 H 0.558721650 0.301690490 0.759189980 H8 H 0.677587680 0.337102710 1.168387350 H9 H 0.607686700 0.412202880 1.265819360 H10 H 0.802510170 0.340744400 1.180219290 H11 H 0.622805460 0.245023580 1.077364960 H12 H 0.529936790 0.516067760 1.345010520 H13 H 0.940203170 0.365561490 1.164718180 H14 H 0.561732330 0.164020820 0.948162100 O1 O 0.482233420 0.637405120 1.310820000 O2 O 1.021090670 0.439720470 1.074012680 O3 O 0.523986890 0.175013600 0.789584260 N1 N 0.537142810 0.611146780 1.187201720 N2 N 0.920899140 0.470373630 1.018568160 N3 N 0.566902600 0.281849310 0.815997100 N4 N 0.538763570 0.537001890 1.288977010 N5 N 0.922519940 0.396229060 1.120343870 N6 N 0.568523250 0.207704550 0.917772790 #END data_T2_01231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.613 _cell_length_b 12.6336 _cell_length_c 15.7431 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068505860 0.300090880 0.368537140 C2 C 0.089302230 0.402828030 0.404777890 C3 C 0.073056500 0.504651920 0.386704540 C4 C 0.096884980 0.588164130 0.426337450 C5 C 0.123373730 0.750298740 0.474276760 C6 C 0.110840850 0.242729980 0.326009060 C7 C 0.112713930 0.209914100 0.241681070 C8 C 0.154662850 0.158747200 0.215050220 C9 C 0.214588180 0.072318810 0.140703780 C10 C 0.054124460 0.232399390 0.445048980 C11 C 0.008303750 0.190934580 0.460832330 C12 C 0.002546400 0.131125540 0.534339560 C13 C -0.025574900 0.028752770 0.644809510 C14 C 0.139800260 0.267465790 0.471215540 C15 C 0.128093550 0.385076490 0.460645340 C16 C 0.151963250 0.468543200 0.500346380 C17 C 0.135766490 0.570371360 0.482334820 C18 C 0.149632470 0.224978400 0.381876770 C19 C 0.191621500 0.173805230 0.355324130 C20 C 0.193544520 0.140954450 0.271047500 C21 C 0.092916060 0.214647840 0.500916850 C22 C 0.087210950 0.154825840 0.574474610 C23 C 0.041427800 0.113332750 0.590336840 H1 H 0.038375390 0.313882750 0.325142300 H2 H 0.043094490 0.518354920 0.343562980 H3 H 0.082753540 0.223624260 0.198537480 H4 H -0.021654680 0.204652890 0.417686130 H5 H 0.065362850 0.736680670 0.388473580 H6 H 0.148867750 0.115978780 0.083089220 H7 H -0.071000950 0.076120740 0.544602520 H8 H 0.169931590 0.253681000 0.514610000 H9 H 0.181918970 0.454827590 0.543498800 H10 H 0.221578830 0.160096600 0.398474560 H11 H 0.117170380 0.141124870 0.617622230 H12 H 0.178135150 0.685074610 0.550888760 H13 H 0.261639850 0.064370240 0.245504510 H14 H 0.041771680 0.024512700 0.707016850 O1 O 0.127265820 0.844747650 0.485288860 O2 O 0.236941560 0.029485570 0.084189780 O3 O -0.051842100 -0.022852410 0.690360660 N1 N 0.090240870 0.697171520 0.422732410 N2 N 0.168353080 0.116589220 0.137076920 N3 N -0.037304080 0.079279200 0.568753640 N4 N 0.150976870 0.669377720 0.510204830 N5 N 0.229089260 0.088795990 0.224549150 N6 N 0.023432050 0.051485890 0.656226150 #END data_T2_01232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 7.5403 _cell_length_b 15.4082 _cell_length_c 24.8226 _cell_angle_alpha 58.3552 _cell_angle_beta 70.896 _cell_angle_gamma 53.9981 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260776130 0.739612200 0.312708140 C2 C 0.100447150 0.819515750 0.346295730 C3 C 0.156908060 0.842182950 0.383666320 C4 C -0.013926510 0.917793480 0.410187180 C5 C -0.229989090 1.034209960 0.463884930 C6 C 0.199861750 0.646348670 0.336039600 C7 C 0.339929210 0.523368610 0.364793380 C8 C 0.252721620 0.453303950 0.382687920 C9 C 0.191005980 0.300878750 0.420456370 C10 C 0.205486480 0.817394700 0.242563690 C11 C 0.350258890 0.838276430 0.192722260 C12 C 0.267754000 0.912115490 0.132004150 C13 C 0.214713400 1.025283180 0.024686500 C14 C -0.143607780 0.833802970 0.293380570 C15 C -0.119578420 0.870765010 0.335779490 C16 C -0.290653420 0.946430860 0.362275000 C17 C -0.234463630 0.969161940 0.399646480 C18 C -0.020165280 0.697598140 0.325523380 C19 C -0.107637100 0.627617750 0.343401900 C20 C 0.032184000 0.504672250 0.372147370 C21 C -0.014540730 0.868644370 0.232047400 C22 C -0.097304870 0.942524730 0.171330970 C23 C 0.047217400 0.963483870 0.121463420 H1 H 0.431677300 0.699805680 0.320878200 H2 H 0.326839780 0.802608170 0.391781230 H3 H 0.509856530 0.483793450 0.372912890 H4 H 0.520181350 0.798700360 0.200847210 H5 H 0.114219400 0.938803010 0.465579020 H6 H 0.499647510 0.267436790 0.425813980 H7 H 0.521334670 0.930645170 0.063494930 H8 H -0.314513310 0.873611470 0.285213850 H9 H -0.460577420 0.986017060 0.354146520 H10 H -0.277565420 0.667203510 0.335277930 H11 H -0.267238060 0.982109130 0.163212440 H12 H -0.525428560 1.087792540 0.435006840 H13 H -0.139999240 0.416425550 0.395240700 H14 H -0.118312550 1.079632680 0.032922600 O1 O -0.288412200 1.084315580 0.496448910 O2 O 0.217828740 0.202520890 0.444213090 O3 O 0.246305960 1.073611370 -0.031666310 N1 N -0.016282120 0.958541860 0.449004430 N2 N 0.344233290 0.330555370 0.411817120 N3 N 0.364536480 0.950877400 0.072909300 N4 N -0.360778770 1.038783550 0.432538960 N5 N -0.000263860 0.410796960 0.395352050 N6 N 0.020039040 1.031119340 0.056444030 #END data_T2_01233 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 16.0475 _cell_length_b 16.0475 _cell_length_c 41.5672 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.025806380 0.112411790 0.727332280 C2 C -0.042989510 0.080971890 0.761433910 C3 C -0.023175190 0.122436230 0.789829350 C4 C -0.044093950 0.083230410 0.818566250 C5 C -0.064901870 0.046084200 0.871456710 C6 C 0.026015740 0.044717820 0.710869270 C7 C 0.103875180 0.055686800 0.696740450 C8 C 0.141007320 -0.014019320 0.682940950 C9 C 0.227325570 -0.107448180 0.657326560 C10 C -0.110024360 0.113401730 0.710098660 C11 C -0.146568190 0.182130420 0.695333710 C12 C -0.223868990 0.170199940 0.680900660 C13 C -0.348749070 0.183401980 0.654118740 C14 C -0.098291940 -0.031113450 0.727926380 C15 C -0.082429020 0.002879690 0.761757100 C16 C -0.103400380 -0.036413720 0.790486850 C17 C -0.083625190 0.004956670 0.818890210 C18 C -0.013423900 -0.033374960 0.711192490 C19 C 0.023649130 -0.103164820 0.697398020 C20 C 0.101476230 -0.092293350 0.683264920 C21 C -0.149464160 0.035308980 0.710421890 C22 C -0.226793640 0.023279610 0.695991240 C23 C -0.263400170 0.091926400 0.681224600 H1 H 0.004828630 0.173069080 0.727082320 H2 H 0.007277390 0.182750940 0.789577820 H3 H 0.134330930 0.115999970 0.696491060 H4 H -0.116108470 0.242441710 0.695086750 H5 H -0.007333910 0.159138600 0.858833450 H6 H 0.260196940 0.018581400 0.662793890 H7 H -0.267201080 0.284855590 0.659865380 H8 H -0.128925630 -0.091771340 0.728178510 H9 H -0.133866850 -0.096721520 0.790734740 H10 H -0.006814190 -0.163474140 0.697648010 H11 H -0.257252810 -0.037031820 0.696243530 H12 H -0.121990540 -0.067887300 0.859773110 H13 H 0.145539890 -0.208444460 0.663732810 H14 H -0.381856940 0.057829080 0.660804440 O1 O -0.065477690 0.047183540 0.900575110 O2 O 0.285901540 -0.137426830 0.643086760 O3 O -0.406803500 0.212308400 0.639244370 N1 N -0.033624970 0.106442510 0.850540430 N2 N 0.216625070 -0.025035480 0.667171870 N3 N -0.276680630 0.224025970 0.664423880 N4 N -0.095375970 -0.015827330 0.851046460 N5 N 0.154874350 -0.147305540 0.667678060 N6 N -0.338431620 0.101755930 0.664930060 #END data_T2_01234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 9.5378 _cell_length_b 30.8814 _cell_length_c 19.9336 _cell_angle_alpha 90.0 _cell_angle_beta 150.9101 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209652790 0.626167550 0.926470180 C2 C 0.070818270 0.604487880 0.807447490 C3 C -0.220234340 0.605884840 0.668840800 C4 C -0.304216750 0.583967790 0.575966290 C5 C -0.549647340 0.553687780 0.384583720 C6 C 0.362642150 0.590124860 1.029225990 C7 C 0.317002170 0.579436810 1.077135310 C8 C 0.478511840 0.545435730 1.170828330 C9 C 0.686162330 0.492860320 1.323769010 C10 C 0.447523720 0.655535920 0.998418100 C11 C 0.473187760 0.699850800 1.020371550 C12 C 0.706000270 0.720866290 1.088090360 C13 C 1.045237040 0.769829120 1.193085930 C14 C 0.578174020 0.584697210 1.007889740 C15 C 0.271331500 0.581923880 0.851748190 C16 C 0.187635670 0.559986610 0.758954000 C17 C -0.103237450 0.561351350 0.620369930 C18 C 0.563156450 0.567560650 1.073526920 C19 C 0.724876010 0.533538080 1.167249180 C20 C 0.679491360 0.522819130 1.215232090 C21 C 0.648038150 0.632971750 1.042718980 C22 C 0.881059400 0.653952240 1.110485060 C23 C 0.906979270 0.698249920 1.132493960 H1 H 0.053898180 0.643693270 0.892055760 H2 H -0.375075660 0.623315240 0.634633080 H3 H 0.162144860 0.596864880 1.042919700 H4 H 0.318311960 0.717276090 0.986147030 H5 H -0.761376330 0.590859400 0.369418590 H6 H 0.370031710 0.535174770 1.229255660 H7 H 0.698711670 0.788737360 1.109581580 H8 H 0.733913700 0.567170060 1.042295760 H9 H 0.342509040 0.542564230 0.793172980 H10 H 0.879733770 0.516113400 1.201460450 H11 H 1.035899780 0.636524710 1.144688140 H12 H -0.178454740 0.525262360 0.498207020 H13 H 0.952958720 0.469578150 1.358047100 H14 H 1.281637240 0.723140110 1.238372800 O1 O -0.740675580 0.543211010 0.266635380 O2 O 0.745379210 0.470076440 1.395986970 O3 O 1.177053290 0.803114020 1.238785930 N1 N -0.571056670 0.578790140 0.433600500 N2 N 0.487216740 0.526699360 1.237864920 N3 N 0.794707560 0.763874340 1.125962360 N4 N -0.257110740 0.543461450 0.502962590 N5 N 0.801161520 0.491370450 1.307226460 N6 N 1.108652830 0.728545520 1.195323950 #END data_T2_01235 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 32.1223 _cell_length_b 13.7388 _cell_length_c 9.9204 _cell_angle_alpha 90.0 _cell_angle_beta 130.6891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768949060 0.786175140 0.258751610 C2 C 0.809996160 0.869766400 0.330649700 C3 C 0.857117160 0.868943710 0.350777500 C4 C 0.889264700 0.952640790 0.418792790 C5 C 0.955143360 1.070207660 0.523453990 C6 C 0.765670820 0.763840790 0.402680470 C7 C 0.775519530 0.673929860 0.483412580 C8 C 0.770380030 0.668519470 0.612028000 C9 C 0.767437410 0.621634590 0.828502420 C10 C 0.712940120 0.827748590 0.101133280 C11 C 0.678461430 0.791598630 -0.071701740 C12 C 0.628986870 0.839966520 -0.196716070 C13 C 0.544221550 0.892338040 -0.448339550 C14 C 0.742284500 0.936541660 0.343906810 C15 C 0.795487840 0.951580910 0.376982530 C16 C 0.827605440 1.035365450 0.445024810 C17 C 0.874722660 1.034645550 0.465233250 C18 C 0.751162500 0.845655810 0.449013870 C19 C 0.746007580 0.840353440 0.577660970 C20 C 0.755838060 0.750524310 0.658469100 C21 C 0.698431750 0.909563750 0.147466480 C22 C 0.648949670 0.958021170 0.022546440 C23 C 0.614444820 0.921971110 -0.150275800 H1 H 0.780220020 0.722627500 0.222766050 H2 H 0.868316750 0.805758160 0.314975970 H3 H 0.786723310 0.610745890 0.447621480 H4 H 0.689670120 0.728416230 -0.107480270 H5 H 0.959371670 0.933636880 0.437332940 H6 H 0.787520840 0.522964840 0.716591790 H7 H 0.583177610 0.770806710 -0.452347320 H8 H 0.731017040 1.000091780 0.379898720 H9 H 0.816395500 1.098552380 0.480789900 H10 H 0.734801770 0.903541900 0.613436330 H11 H 0.637748630 1.021210990 0.058334700 H12 H 0.917193950 1.171484260 0.572029690 H13 H 0.745341900 0.760811430 0.851286640 H14 H 0.540999310 1.008652980 -0.317649590 O1 O 0.995538940 1.112489270 0.568427980 O2 O 0.769817690 0.573096280 0.935200140 O3 O 0.501430980 0.898627060 -0.600123830 N1 N 0.937832700 0.976157950 0.455251570 N2 N 0.777093580 0.592024480 0.716485020 N3 N 0.585947350 0.823832470 -0.376905090 N4 N 0.915116820 1.104255960 0.527795220 N5 N 0.754378050 0.720122640 0.789029670 N6 N 0.563231700 0.951930840 -0.304360910 #END data_T2_01236 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 28.204 _cell_length_b 28.204 _cell_length_c 12.935 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863877410 -0.019539110 0.038684140 C2 C 0.816634160 -0.040380550 0.074860520 C3 C 0.774742160 -0.015250660 0.090062790 C4 C 0.735407710 -0.040806150 0.123326720 C5 C 0.661694360 -0.065840790 0.176856380 C6 C 0.900324590 -0.032651690 0.121462960 C7 C 0.928817380 -0.001020470 0.175873620 C8 C 0.959886110 -0.020074720 0.248344140 C9 C 1.016106000 -0.033110910 0.374215610 C10 C 0.877797000 -0.047256830 -0.058328370 C11 C 0.887328330 -0.027908180 -0.155102820 C12 C 0.899426700 -0.059247780 -0.233854870 C13 C 0.920632270 -0.094958090 -0.387079220 C14 C 0.868444880 -0.109721360 0.070792470 C15 C 0.819119390 -0.089448820 0.092330590 C16 C 0.779797360 -0.115062020 0.125599330 C17 C 0.737898700 -0.089988490 0.140837340 C18 C 0.902809840 -0.081720250 0.138933300 C19 C 0.933872530 -0.100832890 0.211410570 C20 C 0.962377140 -0.069257140 0.265855130 C21 C 0.880282220 -0.096325450 -0.040858170 C22 C 0.892383520 -0.127720030 -0.119565890 C23 C 0.901917710 -0.108430020 -0.216344330 H1 H 0.861945630 0.018574380 0.025116180 H2 H 0.772824330 0.022644450 0.076559750 H3 H 0.926897060 0.036874970 0.162376650 H4 H 0.885405240 0.009987700 -0.168592480 H5 H 0.675359170 0.005585790 0.141141420 H6 H 0.999827280 0.035549680 0.321816320 H7 H 0.912409100 -0.021071730 -0.375143920 H8 H 0.870373830 -0.147834730 0.084364060 H9 H 0.781717940 -0.152958610 0.139080890 H10 H 0.935790680 -0.138729140 0.224898130 H11 H 0.894299150 -0.165615880 -0.106070810 H12 H 0.682583990 -0.137063090 0.191929640 H13 H 1.007053090 -0.107099290 0.372603430 H14 H 0.919634940 -0.163720620 -0.324355100 O1 O 0.620299600 -0.066085740 0.201582010 O2 O 1.046470920 -0.026730710 0.438877300 O3 O 0.931646760 -0.101099380 -0.476534010 N1 N 0.689122480 -0.027254410 0.145624480 N2 N 0.992620560 0.000773900 0.314636050 N3 N 0.910865750 -0.052187260 -0.337278750 N4 N 0.693013630 -0.104081170 0.172977430 N5 N 0.996511510 -0.076052880 0.341989570 N6 N 0.914756700 -0.129014110 -0.309925500 #END data_T2_01237 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 41.0373 _cell_length_b 10.538 _cell_length_c 22.4245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.562174970 0.564062130 0.693321490 C2 C 0.596783260 0.613937040 0.683692360 C3 C 0.605734990 0.711940890 0.645449470 C4 C 0.638634080 0.743371810 0.643032290 C5 C 0.688900230 0.830433880 0.622918560 C6 C 0.563373230 0.421922420 0.679656530 C7 C 0.544228140 0.358430280 0.638012180 C8 C 0.549022260 0.228329480 0.632199120 C9 C 0.547416820 0.017286320 0.605824770 C10 C 0.555496920 0.575323760 0.760223740 C11 C 0.529737160 0.640860930 0.786324020 C12 C 0.527916630 0.639830040 0.848271050 C13 C 0.514104540 0.667002950 0.946954100 C14 C 0.604772320 0.445596930 0.757080470 C15 C 0.619960460 0.549479920 0.718383750 C16 C 0.652880600 0.580826700 0.716016330 C17 C 0.661865190 0.678764910 0.677804360 C18 C 0.586550610 0.357464800 0.714348070 C19 C 0.591374290 0.227314870 0.708579730 C20 C 0.572253430 0.163722200 0.666971110 C21 C 0.578674320 0.510866260 0.794915360 C22 C 0.576883020 0.509746000 0.856891100 C23 C 0.551147670 0.575223290 0.883043080 H1 H 0.544173040 0.614130400 0.666374040 H2 H 0.587833250 0.761725210 0.618662460 H3 H 0.526328150 0.408215780 0.611221750 H4 H 0.511839130 0.690647440 0.759529470 H5 H 0.646301720 0.896615080 0.581135730 H6 H 0.516770950 0.152174790 0.565490810 H7 H 0.486279580 0.747010530 0.877789740 H8 H 0.622775890 0.395531990 0.784025590 H9 H 0.670778920 0.531050070 0.742814130 H10 H 0.609274340 0.177539340 0.735374180 H11 H 0.594784990 0.459970810 0.883681450 H12 H 0.713681480 0.709228690 0.681988800 H13 H 0.584150170 -0.035212990 0.666344690 H14 H 0.553658990 0.559621660 0.978642840 O1 O 0.710244380 0.896351610 0.602210090 O2 O 0.540111590 -0.081423640 0.581666820 O3 O 0.500065930 0.699866060 0.991849430 N1 N 0.655609040 0.834125410 0.610459740 N2 N 0.534451100 0.137789220 0.595819580 N3 N 0.505924280 0.694153750 0.887937080 N4 N 0.691897880 0.733204250 0.664776530 N5 N 0.570740090 0.036868020 0.650136090 N6 N 0.542213290 0.593232700 0.942253770 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.2036 _cell_length_b 13.5191 _cell_length_c 13.2812 _cell_angle_alpha 90.0 _cell_angle_beta 82.089 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162278280 0.800854570 0.042289150 C2 C 0.132105590 0.897622900 0.059774310 C3 C 0.150405600 0.991522250 0.030998200 C4 C 0.116807430 1.070558850 0.053857930 C5 C 0.077459990 1.222928020 0.073523040 C6 C 0.161368310 0.753300750 0.147032900 C7 C 0.204280900 0.725828540 0.191655100 C8 C 0.195299130 0.683457350 0.287922760 C9 C 0.201381730 0.611756000 0.443052020 C10 C 0.130214030 0.733522160 -0.017134730 C11 C 0.146923950 0.689453130 -0.110570080 C12 C 0.111732390 0.630489250 -0.152396850 C13 C 0.069441380 0.528169530 -0.252135620 C14 C 0.069940180 0.774368020 0.134147880 C15 C 0.081864330 0.883211360 0.109754680 C16 C 0.048208190 0.962207500 0.132664960 C17 C 0.066449360 1.056113830 0.103954440 C18 C 0.111126750 0.738889200 0.197013730 C19 C 0.102082380 0.696513680 0.293322900 C20 C 0.144941010 0.669012380 0.338019660 C21 C 0.079972400 0.719110610 0.032845990 C22 C 0.044726060 0.660138390 -0.008902640 C23 C 0.061374430 0.616044210 -0.102300490 H1 H 0.201302700 0.812051940 0.003467950 H2 H 0.189206280 1.002645660 -0.007610240 H3 H 0.243081730 0.736958870 0.153050330 H4 H 0.185725100 0.700591370 -0.149170300 H5 H 0.153755010 1.207091640 0.002112830 H6 H 0.267205520 0.647552880 0.340412750 H7 H 0.146411480 0.571054250 -0.296034010 H8 H 0.030915510 0.763177360 0.172970500 H9 H 0.009405270 0.951071290 0.171256920 H10 H 0.063279650 0.685384210 0.331918490 H11 H 0.005923640 0.649016400 0.029697870 H12 H 0.007696040 1.165195450 0.147413370 H13 H 0.121146600 0.605654350 0.485712980 H14 H 0.000352750 0.529156250 -0.150732310 O1 O 0.069635640 1.311059770 0.070550090 O2 O 0.218645100 0.576131810 0.514879180 O3 O 0.059988550 0.475667760 -0.321055280 N1 N 0.122342330 1.171668410 0.036496790 N2 N 0.228462460 0.648296770 0.352944110 N3 N 0.115479220 0.576716570 -0.242360580 N4 N 0.043678990 1.149104090 0.114751520 N5 N 0.149799100 0.625732990 0.431199270 N6 N 0.036815750 0.554152710 -0.164105630 #END data_T2_01239 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 33.0781 _cell_length_b 21.6375 _cell_length_c 12.6433 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511421320 0.713114530 0.362779500 C2 C 0.480195260 0.738789900 0.285107180 C3 C 0.465807110 0.799215490 0.282548940 C4 C 0.437317520 0.813512330 0.205393560 C5 C 0.390885370 0.860038130 0.095574860 C6 C 0.491309960 0.657954380 0.417170190 C7 C 0.486264290 0.650395680 0.525686690 C8 C 0.467123610 0.596690230 0.559627430 C9 C 0.437951170 0.517715470 0.654836800 C10 C 0.545616420 0.686463900 0.295295380 C11 C 0.586230670 0.702895580 0.301304350 C12 C 0.612759920 0.673190790 0.232707530 C13 C 0.667874900 0.638513940 0.138670170 C14 C 0.486346520 0.631025850 0.230061710 C15 C 0.466552080 0.694125290 0.212895340 C16 C 0.438055030 0.708361860 0.135660330 C17 C 0.423642650 0.768743920 0.133013780 C18 C 0.477666660 0.613289490 0.344957940 C19 C 0.458511880 0.559541170 0.378796420 C20 C 0.453448600 0.551921680 0.487247690 C21 C 0.531973130 0.641799030 0.223082980 C22 C 0.558478360 0.612041520 0.154415090 C23 C 0.599085110 0.628422460 0.160327900 H1 H 0.522017480 0.747808680 0.418868680 H2 H 0.476348030 0.833709320 0.338315210 H3 H 0.496802330 0.684891630 0.581452860 H4 H 0.596765290 0.737393860 0.357070790 H5 H 0.419843230 0.909078450 0.217510540 H6 H 0.462935910 0.595678380 0.729516520 H7 H 0.673425420 0.706280380 0.256953030 H8 H 0.475748190 0.596334210 0.173970760 H9 H 0.427522350 0.673866290 0.079886520 H10 H 0.447976380 0.525047670 0.323022580 H11 H 0.547939450 0.577550060 0.098641820 H12 H 0.380180410 0.779231820 0.007579590 H13 H 0.423273780 0.465830780 0.519586190 H14 H 0.633762700 0.576432680 0.047023520 O1 O 0.369019940 0.898092520 0.054914370 O2 O 0.425623750 0.486458860 0.727400570 O3 O 0.702085860 0.631733220 0.106711840 N1 N 0.417085130 0.868001080 0.180953670 N2 N 0.457388150 0.574855110 0.659876100 N3 N 0.654277800 0.678296150 0.217872440 N4 N 0.395723920 0.798069200 0.067890630 N5 N 0.436026660 0.504923370 0.546813070 N6 N 0.632916390 0.608364370 0.104809110 #END data_T2_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 11.7082 _cell_length_b 7.3063 _cell_length_c 34.6634 _cell_angle_alpha 90.0 _cell_angle_beta 63.5111 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274795980 0.153038600 0.873537870 C2 C 0.131984240 0.171834620 0.903285540 C3 C 0.049069010 0.029720100 0.925077890 C4 C -0.078040450 0.075238920 0.950715430 C5 C -0.293353840 0.077319260 0.996348230 C6 C 0.296295610 0.235094070 0.830223010 C7 C 0.351560380 0.146175580 0.790564970 C8 C 0.362672880 0.244911990 0.754739250 C9 C 0.402465990 0.345210180 0.686941820 C10 C 0.342380610 0.280507700 0.891783330 C11 C 0.436356470 0.229760690 0.903904290 C12 C 0.486180490 0.366672280 0.919873390 C13 C 0.597413240 0.537424530 0.947670290 C14 C 0.196217570 0.486908370 0.880373780 C15 C 0.089229880 0.353493630 0.907004940 C16 C -0.037899350 0.399238580 0.932643700 C17 C -0.120894230 0.257320240 0.954443500 C18 C 0.253540860 0.416754170 0.833942400 C19 C 0.264590860 0.515697820 0.798130910 C20 C 0.319818900 0.426993610 0.758467230 C21 C 0.299625830 0.462167960 0.895502790 C22 C 0.349387460 0.599280860 0.911470110 C23 C 0.443326860 0.548753250 0.923601470 H1 H 0.308001000 0.011934210 0.870649420 H2 H 0.082097880 -0.110571200 0.922206930 H3 H 0.384580330 0.005879610 0.787694310 H4 H 0.469366190 0.089459180 0.901033840 H5 H -0.186517720 -0.166231030 0.980853730 H6 H 0.450519050 0.079029840 0.697590920 H7 H 0.628963250 0.254988980 0.936295350 H8 H 0.163004190 0.628008680 0.883263380 H9 H -0.070910410 0.539540540 0.935518030 H10 H 0.231571090 0.655995210 0.801005520 H11 H 0.316357890 0.739573130 0.914344690 H12 H -0.310811520 0.361879090 0.991666670 H13 H 0.326228030 0.607141620 0.708403410 H14 H 0.504671330 0.783100270 0.947107410 O1 O -0.400424320 0.028192660 1.020518860 O2 O 0.436295170 0.350334100 0.648471330 O3 O 0.670656010 0.581438400 0.961998360 N1 N -0.183900830 -0.030029350 0.976287540 N2 N 0.411957580 0.199375770 0.711328330 N3 N 0.578899170 0.363975140 0.934595110 N4 N -0.250841820 0.254396330 0.982111090 N5 N 0.345015830 0.483801200 0.717151880 N6 N 0.511957470 0.648400920 0.940418770 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 20.0875 _cell_length_b 12.7406 _cell_length_c 9.7134 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101420480 0.201001110 0.480496630 C2 C 0.043833900 0.242096320 0.568315920 C3 C -0.017220710 0.192627570 0.587745900 C4 C -0.063276680 0.242983740 0.671879990 C5 C -0.154836100 0.292349120 0.798889690 C6 C 0.116891210 0.287308270 0.375798010 C7 C 0.117272920 0.275870460 0.233304230 C8 C 0.132674280 0.364263230 0.155484340 C9 C 0.154543860 0.483817490 -0.016389090 C10 C 0.161811050 0.195044840 0.576111010 C11 C 0.199945790 0.106018920 0.602092210 C12 C 0.253104800 0.116802430 0.692795830 C13 C 0.344656940 0.093120890 0.831953940 C14 C 0.128135650 0.378604200 0.595613920 C15 C 0.058369770 0.338730320 0.630951310 C16 C 0.012347030 0.389194000 0.715154760 C17 C -0.048707030 0.339842370 0.734661090 C18 C 0.131427100 0.383942970 0.438433680 C19 C 0.146840850 0.472438940 0.360714560 C20 C 0.147243870 0.461122200 0.218265240 C21 C 0.176346960 0.291679520 0.638746920 C22 C 0.229513560 0.302586420 0.729501540 C23 C 0.267674480 0.213660810 0.755576800 H1 H 0.090127630 0.125941810 0.431845950 H2 H -0.028441070 0.117991580 0.539378820 H3 H 0.106047500 0.201236700 0.184936260 H4 H 0.188714520 0.031387830 0.553722690 H5 H -0.153182130 0.151668140 0.685805860 H6 H 0.130062730 0.326954940 -0.060582960 H7 H 0.304096240 -0.030728410 0.716092290 H8 H 0.139424030 0.453664470 0.644266480 H9 H 0.023578660 0.463820460 0.763535950 H10 H 0.158067540 0.547067600 0.409094820 H11 H 0.240734600 0.377218050 0.777879730 H12 H -0.110924330 0.432597840 0.867896650 H13 H 0.172322070 0.607884500 0.121507100 H14 H 0.346354960 0.250202040 0.898180880 O1 O -0.209421070 0.292865990 0.851694070 O2 O 0.162610190 0.523090360 -0.128637060 O3 O 0.391184990 0.053294980 0.891485560 N1 N -0.127478230 0.216327150 0.712394310 N2 N 0.137455620 0.380291920 0.014231940 N3 N 0.300255710 0.045729670 0.740685270 N4 N -0.104719210 0.367628060 0.810463460 N5 N 0.160214230 0.531593130 0.112300940 N6 N 0.323014440 0.197030860 0.838754710 #END data_T2_01242 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 32.93 _cell_length_b 15.3617 _cell_length_c 11.6256 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.898396760 0.073229270 0.417445040 C2 C 0.919414200 0.161396070 0.431448260 C3 C 0.946874250 0.198365540 0.354666140 C4 C 0.962703550 0.279528030 0.383085050 C5 C 0.997004610 0.410024280 0.389614690 C6 C 0.908835860 0.020687690 0.525236120 C7 C 0.927404730 -0.060683570 0.527337560 C8 C 0.934336020 -0.097889520 0.634656730 C9 C 0.952209910 -0.185847230 0.786791810 C10 C 0.852773390 0.091362620 0.423645720 C11 C 0.824205550 0.069450280 0.340305350 C12 C 0.783989950 0.091724100 0.362157060 C13 C 0.714850530 0.113546450 0.356551710 C14 C 0.877687820 0.151837540 0.604624200 C15 C 0.908146390 0.204166810 0.533292650 C16 C 0.923954070 0.285367090 0.561831140 C17 C 0.951409530 0.322398260 0.485166170 C18 C 0.897568030 0.063458690 0.627081230 C19 C 0.904484370 0.026319040 0.734504670 C20 C 0.923042080 -0.055019300 0.736738220 C21 C 0.841505510 0.134133740 0.525490810 C22 C 0.801285350 0.156452260 0.547471430 C23 C 0.772695920 0.134594210 0.464237930 H1 H 0.907150030 0.040009230 0.338337720 H2 H 0.955572190 0.165333020 0.276007270 H3 H 0.936105610 -0.093713360 0.448679300 H4 H 0.832909910 0.036423370 0.261647970 H5 H 1.004175290 0.322716380 0.251835130 H6 H 0.963161750 -0.222809230 0.615450960 H7 H 0.745864890 0.051303610 0.221558320 H8 H 0.868936740 0.185061320 0.683730710 H9 H 0.915247690 0.318399520 0.640482580 H10 H 0.895780870 0.059354100 0.813156750 H11 H 0.792585300 0.189489850 0.626124830 H12 H 0.971418130 0.447057650 0.547912130 H13 H 0.930403840 -0.098469250 0.911528470 H14 H 0.713107560 0.175643260 0.517636690 O1 O 1.019065150 0.470251560 0.365034240 O2 O 0.965192040 -0.246264560 0.842618910 O3 O 0.679788960 0.113774110 0.325261340 N1 N 0.990167970 0.333805750 0.327323000 N2 N 0.951809820 -0.176465700 0.667445010 N3 N 0.748552830 0.079909670 0.299021700 N4 N 0.972525780 0.400772480 0.486781890 N5 N 0.934167880 -0.109498770 0.826904080 N6 N 0.730910770 0.146876770 0.458480740 #END data_T2_01243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5125 _cell_length_b 16.3939 _cell_length_c 29.2208 _cell_angle_alpha 90.0 _cell_angle_beta 30.659 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.792541050 0.317097310 0.916953530 C2 C 0.963114810 0.369478290 0.840818290 C3 C 1.059358710 0.386516860 0.759912240 C4 C 1.211682120 0.435675110 0.699057760 C5 C 1.468359650 0.512367110 0.577975940 C6 C 0.834484490 0.249870530 0.933748390 C7 C 0.822568450 0.166309230 0.930989440 C8 C 0.866688370 0.114848450 0.948309530 C9 C 0.923647550 0.005849740 0.971511890 C10 C 0.648186330 0.371028130 1.000725870 C11 C 0.479655210 0.389368170 1.054262110 C12 C 0.367130470 0.439838320 1.127885150 C13 C 0.134993020 0.518966200 1.254996330 C14 C 0.892244490 0.374241000 0.952669130 C15 C 1.017363210 0.400570210 0.860251360 C16 C 1.169707610 0.449762030 0.799441470 C17 C 1.266056670 0.466839350 0.718535990 C18 C 0.888733490 0.280962570 0.953181490 C19 C 0.932918790 0.229555150 0.970518920 C20 C 0.921063390 0.146012560 0.967787680 C21 C 0.702435270 0.402120300 1.020159000 C22 C 0.590005040 0.452613560 1.093791360 C23 C 0.421504760 0.471002520 1.147363410 H1 H 0.750409520 0.292947510 0.901856060 H2 H 1.017444480 0.362508290 0.744912020 H3 H 0.780667900 0.142300250 0.915982340 H4 H 0.437770600 0.365358410 1.039247050 H5 H 1.336609060 0.453087880 0.579881940 H6 H 0.837905540 -0.010629650 0.940174210 H7 H 0.115926470 0.459139370 1.199684450 H8 H 0.934387260 0.398392080 0.967760600 H9 H 1.211587260 0.473778910 0.814457390 H10 H 0.974811850 0.253571600 0.985528120 H11 H 0.631913780 0.476628900 1.108792860 H12 H 1.494317930 0.543476900 0.636376550 H13 H 0.995610740 0.079758900 0.996670890 H14 H 0.273633910 0.549527020 1.256180230 O1 O 1.595091500 0.546114210 0.505732430 O2 O 0.940056320 -0.062947570 0.978963200 O3 O -0.008201660 0.554069910 1.319803980 N1 N 1.335948890 0.464085140 0.614032160 N2 N 0.869493920 0.030330060 0.951031740 N3 N 0.194146740 0.469722010 1.193788480 N4 N 1.420886160 0.512766200 0.644458780 N5 N 0.954432410 0.079011060 0.981457800 N6 N 0.279084940 0.518403250 1.224214720 #END data_T2_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 16.9273 _cell_length_b 21.6027 _cell_length_c 12.5905 _cell_angle_alpha 90.0 _cell_angle_beta 95.8559 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302400140 0.397524890 0.363240930 C2 C 0.333864030 0.463765120 0.376088340 C3 C 0.411632810 0.482577000 0.367801580 C4 C 0.428442760 0.545235230 0.382168960 C5 C 0.486089560 0.641735930 0.398817560 C6 C 0.265769090 0.382301080 0.466284780 C7 C 0.286273820 0.332600910 0.533869560 C8 C 0.245800050 0.326729620 0.624116310 C9 C 0.197722880 0.296753550 0.780788440 C10 C 0.233376010 0.399844650 0.274886260 C11 C 0.226659200 0.364914960 0.181516040 C12 C 0.158961820 0.373821550 0.110765740 C13 C 0.060643290 0.371122290 -0.029699140 C14 C 0.193915230 0.475520130 0.403529270 C15 C 0.274837160 0.506202330 0.398009200 C16 C 0.291564440 0.568900070 0.412391560 C17 C 0.369278680 0.587771130 0.404140720 C18 C 0.206741900 0.424738580 0.488205950 C19 C 0.166204300 0.418924990 0.578459990 C20 C 0.186635900 0.369265590 0.646088460 C21 C 0.174348770 0.442282210 0.296807270 C22 C 0.106590340 0.451238500 0.226106470 C23 C 0.099797830 0.416357330 0.132737400 H1 H 0.348250780 0.364563480 0.346215120 H2 H 0.457214990 0.449800580 0.350861960 H3 H 0.331860290 0.299827100 0.516934690 H4 H 0.272250650 0.332144050 0.164587050 H5 H 0.551783910 0.562709770 0.365647880 H6 H 0.287777820 0.246873980 0.715336960 H7 H 0.162294670 0.314970620 -0.026665490 H8 H 0.148068470 0.508484400 0.420557240 H9 H 0.245973050 0.601673230 0.429311160 H10 H 0.120617110 0.451700690 0.595384310 H11 H 0.061007870 0.484016920 0.243036980 H12 H 0.380184030 0.686081350 0.429375180 H13 H 0.116176530 0.370244610 0.779063690 H14 H -0.009306160 0.438341310 0.037062950 O1 O 0.534260110 0.683281980 0.401944450 O2 O 0.187498820 0.268448480 0.861230730 O3 O 0.022691180 0.357894920 -0.113343750 N1 N 0.498114180 0.579032440 0.379427790 N2 N 0.251174540 0.283609190 0.706530320 N3 N 0.133788400 0.347291340 0.012491460 N4 N 0.405695100 0.645476920 0.413749400 N5 N 0.158755770 0.350053900 0.740852410 N6 N 0.041369480 0.413736110 0.046813270 #END data_T2_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 12.7955 _cell_length_b 22.7497 _cell_length_c 14.7217 _cell_angle_alpha 90.0 _cell_angle_beta 51.0187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219721940 0.196028550 0.363472150 C2 C 0.198309970 0.255992820 0.419908360 C3 C 0.140086740 0.304996780 0.411054480 C4 C 0.129606290 0.355697270 0.469143170 C5 C 0.089442260 0.448537740 0.547106760 C6 C 0.370140840 0.182925230 0.288866320 C7 C 0.456445500 0.170483020 0.169791590 C8 C 0.590518490 0.159717570 0.117642030 C9 C 0.817118770 0.139113990 -0.007834030 C10 C 0.148786930 0.151209370 0.463106720 C11 C 0.048930170 0.112116560 0.490569920 C12 C -0.003210730 0.074698290 0.584998450 C13 C -0.120290020 0.004907160 0.730049680 C14 C 0.304663590 0.199020860 0.482582550 C15 C 0.244526800 0.257620810 0.484716450 C16 C 0.234097860 0.308308500 0.542882830 C17 C 0.175930460 0.357329080 0.534102010 C18 C 0.416358130 0.184553300 0.353674700 C19 C 0.550457500 0.173794900 0.301621400 C20 C 0.636843150 0.161349430 0.182600710 C21 C 0.195004040 0.152837450 0.527915310 C22 C 0.142941940 0.115428400 0.622398760 C23 C 0.043113320 0.076330040 0.649957170 H1 H 0.183823180 0.194766020 0.313132960 H2 H 0.104384080 0.303734540 0.361009880 H3 H 0.420745530 0.169225250 0.119744690 H4 H 0.013233770 0.110863930 0.440519940 H5 H 0.036857780 0.424960270 0.442420330 H6 H 0.703044010 0.141676100 -0.065626500 H7 H -0.155165890 0.018823850 0.609915120 H8 H 0.340562010 0.200287470 0.532921840 H9 H 0.269782070 0.309561270 0.592942250 H10 H 0.586144410 0.175052040 0.351678530 H11 H 0.178633040 0.116690500 0.672452480 H12 H 0.171217010 0.429693320 0.630827390 H13 H 0.837403600 0.146407750 0.122780490 H14 H -0.020804470 0.023556010 0.798320720 O1 O 0.054471220 0.499356690 0.572224930 O2 O 0.929458940 0.127274710 -0.095057520 O3 O -0.197752280 -0.034077190 0.792228400 N1 N 0.078066040 0.411199060 0.478556010 N2 N 0.701211540 0.146227400 0.003332620 N3 N -0.101511410 0.031301210 0.635198150 N4 N 0.150428120 0.413748030 0.580026950 N5 N 0.773573970 0.148776740 0.104803330 N6 N -0.029149280 0.033850490 0.736669250 #END data_T2_01246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7573 _cell_length_b 26.712 _cell_length_c 11.7736 _cell_angle_alpha 90.0 _cell_angle_beta 63.9279 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412616920 0.366971340 0.500847330 C2 C 0.432749350 0.392872230 0.602325370 C3 C 0.518443200 0.413957280 0.584668050 C4 C 0.522436620 0.435886660 0.689387500 C5 C 0.565486570 0.475983430 0.829239150 C6 C 0.377095460 0.314465550 0.551176180 C7 C 0.415989530 0.269604180 0.490507530 C8 C 0.373164970 0.225574280 0.552201510 C9 C 0.329805340 0.143944870 0.612637880 C10 C 0.328576650 0.394606610 0.497915440 C11 C 0.326687150 0.417148740 0.392476060 C12 C 0.243073330 0.440542070 0.409390720 C13 C 0.124435270 0.483350750 0.387185130 C14 C 0.267227620 0.368470710 0.718558730 C15 C 0.353642780 0.393688020 0.720782250 C16 C 0.357530020 0.415616750 0.825625260 C17 C 0.443146140 0.436704370 0.808119770 C18 C 0.297988440 0.315281290 0.669633900 C19 C 0.255074780 0.271263720 0.731467360 C20 C 0.293874420 0.226391860 0.670934150 C21 C 0.249469560 0.395422420 0.616373210 C22 C 0.165773310 0.418808150 0.633434580 C23 C 0.163782990 0.441359800 0.528122700 H1 H 0.474064290 0.366338080 0.408838660 H2 H 0.579532430 0.413329910 0.493177180 H3 H 0.477083270 0.268976500 0.399021170 H4 H 0.387786150 0.416520520 0.300994870 H5 H 0.661413190 0.465650250 0.638501630 H6 H 0.445640530 0.161668430 0.440196530 H7 H 0.257636510 0.472401580 0.233806850 H8 H 0.205784090 0.369104770 0.810571220 H9 H 0.296430230 0.416249680 0.917105230 H10 H 0.193979370 0.271896320 0.822951750 H11 H 0.104682900 0.419439980 0.724924180 H12 H 0.431438550 0.468021910 0.982873930 H13 H 0.215664470 0.164039760 0.784567730 H14 H 0.027661040 0.474772300 0.578178790 O1 O 0.611153430 0.497900520 0.873685910 O2 O 0.327743240 0.098640870 0.613218440 O3 O 0.080818000 0.506772900 0.342144060 N1 N 0.595006510 0.459796010 0.704961190 N2 N 0.393184020 0.175455470 0.519477910 N3 N 0.217319300 0.466095570 0.326416100 N4 N 0.471148390 0.461073350 0.890430510 N5 N 0.269326210 0.176732740 0.704947670 N6 N 0.093461280 0.467372970 0.511885940 #END data_T2_01247 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 51.0162 _cell_length_b 15.0728 _cell_length_c 12.5132 _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 0.201021770 0.307573930 0.463078960 C2 C 0.218302980 0.390120970 0.453425390 C3 C 0.245154340 0.393902830 0.472547670 C4 C 0.257374490 0.475675060 0.459275370 C5 C 0.286316680 0.592551920 0.448945610 C6 C 0.179230930 0.331466140 0.541966350 C7 C 0.173222360 0.285922970 0.635567690 C8 C 0.152573640 0.318354820 0.696781270 C9 C 0.120854500 0.344164380 0.823904820 C10 C 0.187723400 0.296006620 0.354403520 C11 C 0.188864640 0.220662080 0.290275120 C12 C 0.175369600 0.223288190 0.193718230 C13 C 0.156854490 0.194090980 0.029659590 C14 C 0.174981080 0.446313580 0.405423300 C15 C 0.204134190 0.465609250 0.422054820 C16 C 0.216333170 0.547456190 0.408735780 C17 C 0.243172760 0.551338860 0.427831800 C18 C 0.165062040 0.406954960 0.510595730 C19 C 0.144400950 0.439478040 0.571755120 C20 C 0.138371880 0.394018840 0.665337960 C21 C 0.173554520 0.371495490 0.323032720 C22 C 0.160043350 0.374216300 0.226463140 C23 C 0.161167890 0.298951780 0.162274670 H1 H 0.212027970 0.248940700 0.487446890 H2 H 0.256096160 0.335597950 0.496765690 H3 H 0.184165450 0.227622100 0.659790370 H4 H 0.199809130 0.162365840 0.314503590 H5 H 0.298604530 0.464604630 0.493301470 H6 H 0.147121800 0.237199770 0.836571530 H7 H 0.180085490 0.099819750 0.109438830 H8 H 0.163976270 0.504950400 0.381057480 H9 H 0.205389780 0.605752120 0.384498140 H10 H 0.133458780 0.497777910 0.547522100 H11 H 0.149102450 0.432520720 0.202236150 H12 H 0.257413750 0.684060700 0.402102480 H13 H 0.105930500 0.456654740 0.745371890 H14 H 0.138894210 0.319275270 0.018240830 O1 O 0.306220850 0.636203170 0.451922970 O2 O 0.107256330 0.337515780 0.902778380 O3 O 0.150554910 0.157081360 -0.052265490 N1 N 0.283284700 0.502477600 0.471381590 N2 N 0.141592290 0.289773920 0.792479610 N3 N 0.172419160 0.161261130 0.112349410 N4 N 0.261100450 0.620670480 0.422264180 N5 N 0.119408130 0.407967180 0.743362620 N6 N 0.150234980 0.279454440 0.063232060 #END data_T2_01248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.5371 _cell_length_b 7.2852 _cell_length_c 34.8715 _cell_angle_alpha 90.0 _cell_angle_beta 85.2376 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141721100 1.072899120 0.827923140 C2 C 0.197161770 1.153638420 0.826193160 C3 C 0.243783350 1.053989570 0.824726340 C4 C 0.290417030 1.153414120 0.823262600 C5 C 0.376482690 1.249997980 0.820567900 C6 C 0.112046070 1.153637990 0.863943640 C7 C 0.087085900 1.053988390 0.894230940 C8 C 0.062117780 1.153415460 0.924525160 C9 C 0.016036210 1.249999380 0.980435970 C10 C 0.115953760 1.153637200 0.793627330 C11 C 0.094299220 1.053988040 0.764781600 C12 C 0.072642050 1.153413770 0.735927160 C13 C 0.032674090 1.249995930 0.682672700 C14 C 0.141721140 1.427096730 0.827922990 C15 C 0.197161710 1.346357700 0.826193050 C16 C 0.243783330 1.446006260 0.824726130 C17 C 0.290416980 1.346581440 0.823262460 C18 C 0.112046030 1.346358510 0.863943590 C19 C 0.087086000 1.446009180 0.894230720 C20 C 0.062117740 1.346583180 0.924525160 C21 C 0.115953750 1.346357870 0.793627220 C22 C 0.094299270 1.446006650 0.764781470 C23 C 0.072641980 1.346580670 0.735927010 H1 H 0.141722870 0.923205760 0.827923520 H2 H 0.243780520 0.905150830 0.824722930 H3 H 0.087086460 0.905149630 0.894229090 H4 H 0.094303600 0.905149150 0.764781700 H5 H 0.356645380 0.969865880 0.821188830 H6 H 0.026651190 0.969867000 0.967546430 H7 H 0.041896710 0.969864240 0.694943000 H8 H 0.141722840 1.576790090 0.827923200 H9 H 0.243780760 1.594845020 0.824722490 H10 H 0.087086730 1.594847950 0.894228630 H11 H 0.094303570 1.594845530 0.764781450 H12 H 0.356645350 1.530130080 0.821188520 H13 H 0.026649940 1.530131490 0.967545970 H14 H 0.041895630 1.530128860 0.694943150 O1 O 0.424011000 1.249998250 0.819079740 O2 O -0.009419850 1.250000000 1.011308430 O3 O 0.010610780 1.249995860 0.653260260 N1 N 0.342755550 1.099126630 0.821620350 N2 N 0.034090070 1.099127910 0.958523850 N3 N 0.048335730 1.099125070 0.703542520 N4 N 0.342755450 1.400869490 0.821620130 N5 N 0.034090230 1.400870920 0.958523790 N6 N 0.048335880 1.400868360 0.703542350 #END data_T2_01249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6774 _cell_length_b 11.2714 _cell_length_c 37.4817 _cell_angle_alpha 90.0 _cell_angle_beta 31.5071 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064634170 0.687965010 0.211632520 C2 C 0.054793430 0.610182170 0.180841600 C3 C 0.086001290 0.487923470 0.171422570 C4 C 0.070237240 0.433185110 0.142442420 C5 C 0.061697610 0.302676530 0.097481740 C6 C 0.237217130 0.783163050 0.158275410 C7 C 0.421877010 0.806382030 0.129868190 C8 C 0.559578930 0.897161600 0.081902480 C9 C 0.834238320 1.035215020 0.001913560 C10 C -0.155315770 0.752731070 0.272002590 C11 C -0.300753110 0.750321790 0.339226030 C12 C -0.493233730 0.815457270 0.386914360 C13 C -0.827961120 0.906176620 0.483463910 C14 C -0.018978590 0.808138040 0.176847960 C15 C 0.009299490 0.675568620 0.161915360 C16 C -0.006539360 0.620927950 0.132924010 C17 C 0.024637400 0.498723520 0.123472210 C18 C 0.191723220 0.848549880 0.139348940 C19 C 0.329335360 0.939387710 0.091369200 C20 C 0.513979670 0.962700170 0.062932040 C21 C -0.200810070 0.818117900 0.253076220 C22 C -0.393293770 0.883326830 0.300727110 C23 C -0.538833560 0.880995580 0.367944240 H1 H 0.099973510 0.637173410 0.226332070 H2 H 0.121116150 0.437429270 0.186046530 H3 H 0.457001740 0.755881960 0.144488030 H4 H -0.265616160 0.699815090 0.353840910 H5 H 0.124537900 0.245266420 0.133169770 H6 H 0.831788040 0.915915090 0.045682310 H7 H -0.689957510 0.797754650 0.486537240 H8 H -0.054313410 0.858923300 0.162145830 H9 H -0.041695470 0.671430060 0.118314130 H10 H 0.294189040 0.989884080 0.076755230 H11 H -0.428427350 0.933817200 0.286108100 H12 H -0.007719840 0.435354420 0.078148260 H13 H 0.699528950 1.106005420 -0.009338420 H14 H -0.822213120 0.987844890 0.431515400 O1 O 0.069571990 0.212509180 0.077891120 O2 O 0.998483250 1.093371180 -0.037011590 O3 O -1.000235310 0.938161990 0.542021740 N1 N 0.091704350 0.315472100 0.126206210 N2 N 0.753273250 0.942776230 0.044364280 N3 N -0.670105840 0.832281050 0.456727380 N4 N 0.020473650 0.417848400 0.096573270 N5 N 0.682043500 1.045152130 0.014730940 N6 N -0.741336330 0.934657030 0.427094210 #END data_T2_01250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.4131 _cell_length_b 11.225 _cell_length_c 22.1684 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158208910 0.822659850 0.438972970 C2 C 0.201136730 0.797076360 0.382578460 C3 C 0.261338690 0.855695000 0.365810590 C4 C 0.292924000 0.819081990 0.312618180 C5 C 0.363707910 0.793104620 0.230339100 C6 C 0.085344010 0.850246790 0.416728870 C7 C 0.048159450 0.953594570 0.428676070 C8 C -0.017664920 0.961711110 0.404210460 C9 C -0.126652240 1.018274540 0.374955530 C10 C 0.153320140 0.704762570 0.473313610 C11 C 0.173319010 0.685769570 0.532830890 C12 C 0.164697720 0.571515200 0.555944780 C13 C 0.161287480 0.402230370 0.614500620 C14 C 0.107277890 0.653202510 0.374186790 C15 C 0.173425040 0.704874380 0.347328330 C16 C 0.204969530 0.668143930 0.294107000 C17 C 0.265147930 0.726665600 0.277286090 C18 C 0.057632110 0.758044330 0.381478430 C19 C -0.008210180 0.766041540 0.356971660 C20 C -0.045441150 0.869294780 0.368878200 C21 C 0.125608300 0.612559930 0.438063190 C22 C 0.116949550 0.498217750 0.461126840 C23 C 0.136921690 0.479098960 0.520612810 H1 H 0.179735130 0.894278240 0.466351690 H2 H 0.282741100 0.926895250 0.393039770 H3 H 0.069563660 1.024799080 0.455901300 H4 H 0.194725120 0.756979350 0.560051520 H5 H 0.384473090 0.922463510 0.296470860 H6 H -0.064455340 1.128601640 0.428872820 H7 H 0.199167400 0.564614650 0.648166750 H8 H 0.085754410 0.581586400 0.346804880 H9 H 0.183568390 0.596927380 0.266887980 H10 H -0.029609580 0.694829200 0.329748770 H11 H 0.095551670 0.427010730 0.433899400 H12 H 0.303911140 0.654418370 0.193993220 H13 H -0.145018330 0.860555680 0.326396210 H14 H 0.118604000 0.296569970 0.545689450 O1 O 0.410466630 0.804276440 0.194657710 O2 O -0.179174110 1.075018630 0.368565000 O3 O 0.167084790 0.334258000 0.656589310 N1 N 0.352224430 0.857349930 0.283258280 N2 N -0.067693220 1.050175990 0.407097910 N3 N 0.178874320 0.522643050 0.612227040 N4 N 0.308835950 0.712988050 0.228066770 N5 N -0.111081600 0.905814480 0.351906020 N6 N 0.135486000 0.378281150 0.557035220 #END data_T2_01251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.3948 _cell_length_b 15.4027 _cell_length_c 28.0966 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874101220 0.382102520 0.148539580 C2 C 0.900483500 0.303861370 0.118751050 C3 C 0.949760280 0.235855840 0.134147490 C4 C 0.966837300 0.170447930 0.101488210 C5 C 1.012430130 0.048600210 0.062189150 C6 C 0.901788880 0.462596460 0.121045580 C7 C 0.952174510 0.528092640 0.138369400 C8 C 0.970351240 0.596218570 0.107639200 C9 C 1.017962930 0.720811990 0.071904040 C10 C 0.780824750 0.383023750 0.147358530 C11 C 0.729499370 0.381575530 0.186806330 C12 C 0.645941930 0.382733080 0.178205480 C13 C 0.505794250 0.383725150 0.183311730 C14 C 0.816783990 0.386748390 0.063043740 C15 C 0.869297010 0.306389300 0.072232720 C16 C 0.886322950 0.240997800 0.039522970 C17 C 0.935578300 0.172981680 0.054861730 C18 C 0.870602320 0.465124430 0.074526920 C19 C 0.888736580 0.533234500 0.043743870 C20 C 0.939092390 0.598752440 0.061012570 C21 C 0.749638080 0.385551620 0.100839850 C22 C 0.666061910 0.386717510 0.092181300 C23 C 0.614682950 0.385266850 0.131579120 H1 H 0.898326930 0.380136900 0.184671910 H2 H 0.973837500 0.233903860 0.170075910 H3 H 0.976257070 0.526137580 0.174296560 H4 H 0.753588320 0.379617160 0.222732010 H5 H 1.043650270 0.073302220 0.133491780 H6 H 1.048708550 0.688718000 0.142387510 H7 H 0.579826390 0.380094870 0.244378920 H8 H 0.792561980 0.388709800 0.026910490 H9 H 0.862229180 0.242949920 0.003598320 H10 H 0.864648060 0.535183630 0.007817980 H11 H 0.641979760 0.388663810 0.056253870 H12 H 0.952986580 0.080651040 -0.001744120 H13 H 0.958043610 0.696068360 0.007151830 H14 H 0.489162650 0.387445630 0.109142940 O1 O 1.046238920 -0.019387840 0.053361250 O2 O 1.052874390 0.788925030 0.065047090 O3 O 0.437031100 0.383557990 0.199005460 N1 N 1.012846650 0.094863240 0.104872130 N2 N 1.017587680 0.670508310 0.113190700 N3 N 0.579004870 0.381855740 0.208591920 N4 N 0.964017530 0.098821180 0.032037830 N5 N 0.968759020 0.674466060 0.040356260 N6 N 0.530175950 0.385813380 0.135757450 #END data_T2_01252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0392 _cell_length_b 15.4422 _cell_length_c 26.8011 _cell_angle_alpha 90.0 _cell_angle_beta 153.0105 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041580910 0.849359210 0.888377160 C2 C 0.133036070 0.866017030 0.959272870 C3 C 0.153730120 0.844251610 0.932191240 C4 C 0.241220110 0.865013180 1.008117050 C5 C 0.373540590 0.884747090 1.103285980 C6 C 0.064665820 0.796309240 0.959514200 C7 C 0.027866230 0.715907440 0.932643270 C8 C 0.057843150 0.678027060 1.008775100 C9 C 0.084011180 0.589544410 1.104313490 C10 C 0.008285320 0.937514090 0.871654630 C11 C -0.075904440 0.975858430 0.770909060 C12 C -0.093325510 1.056754850 0.773148330 C13 C -0.154631970 1.187487580 0.732311960 C14 C 0.160395860 0.925037460 1.071631880 C15 C 0.197683250 0.907193690 1.058981860 C16 C 0.285231310 0.928010410 1.135012710 C17 C 0.306017610 0.906285630 1.108057840 C18 C 0.129313520 0.837486040 1.059223940 C19 C 0.159368910 0.799667120 1.135466930 C20 C 0.122640890 0.719299340 1.108716260 C21 C 0.072933040 0.978691060 0.971364360 C22 C 0.055597520 1.059617470 0.973731660 C23 C -0.028528200 1.098027240 0.873088860 H1 H -0.008631050 0.817374810 0.810930230 H2 H 0.103796090 0.812457750 0.855179030 H3 H -0.022062440 0.684110190 0.855634970 H4 H -0.125826930 0.944056950 0.693905330 H5 H 0.256539620 0.825102300 0.947933140 H6 H -0.008532480 0.554847860 0.948868580 H7 H -0.226995070 1.102266260 0.608307550 H8 H 0.210612460 0.957020420 1.149081530 H9 H 0.335152820 0.959818820 1.212012850 H10 H 0.209295680 0.831472190 1.212470920 H11 H 0.105530380 1.091418150 1.050740390 H12 H 0.444479050 0.944809090 1.237802430 H13 H 0.179405460 0.674555110 1.238737130 H14 H -0.039056330 1.221972300 0.898177080 O1 O 0.428720640 0.884249050 1.128246050 O2 O 0.080557710 0.529292890 1.129468830 O3 O -0.206372070 1.248293320 0.682165950 N1 N 0.283771010 0.852872560 1.007511390 N2 N 0.035836350 0.600074580 1.008393580 N3 N -0.168521110 1.112106830 0.689839450 N4 N 0.384989860 0.917343460 1.163626890 N5 N 0.137055690 0.664545170 1.164509500 N6 N -0.067301790 1.176577710 0.845955370 #END data_T2_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 13.9584 _cell_length_b 10.9296 _cell_length_c 16.7871 _cell_angle_alpha 90.0 _cell_angle_beta 57.2238 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800574440 0.295478890 0.749573840 C2 C 0.784817820 0.357302900 0.675661920 C3 C 0.847209740 0.456234810 0.618905810 C4 C 0.819750910 0.499386410 0.555701880 C5 C 0.808286400 0.603403410 0.441876530 C6 C 0.684535960 0.300989760 0.843152400 C7 C 0.662579540 0.352575840 0.927264940 C8 C 0.550757100 0.348356810 1.004960720 C9 C 0.383607210 0.364934940 1.151167100 C10 C 0.823058930 0.160230130 0.722067370 C11 C 0.917600040 0.093473840 0.704328530 C12 C 0.922308110 -0.029111200 0.680140530 C13 C 0.970228470 -0.230986080 0.638305840 C14 C 0.640713420 0.196186870 0.738118940 C15 C 0.697837300 0.303277800 0.669429400 C16 C 0.670279790 0.346340810 0.606227840 C17 C 0.732568220 0.445235720 0.549454790 C18 C 0.597554760 0.246964490 0.836919890 C19 C 0.485647780 0.242680830 0.914586700 C20 C 0.463573990 0.294206260 0.998713800 C21 C 0.736077800 0.106204730 0.715834720 C22 C 0.740669090 -0.016420450 0.691650560 C23 C 0.835125630 -0.083261890 0.673893470 H1 H 0.868135910 0.337445850 0.754413290 H2 H 0.914391460 0.497946990 0.623717040 H3 H 0.729759270 0.394296640 0.932074590 H4 H 0.984777220 0.135204820 0.709136670 H5 H 0.927314820 0.651716660 0.476451310 H6 H 0.538522560 0.433386780 1.125810880 H7 H 1.075580620 -0.112159940 0.656267750 H8 H 0.573151860 0.154226670 0.733276190 H9 H 0.603110130 0.304605350 0.601411650 H10 H 0.418476140 0.200953830 0.909768970 H11 H 0.673494460 -0.058137470 0.686831830 H12 H 0.674449280 0.494657790 0.458332160 H13 H 0.285656800 0.276325610 1.107692970 H14 H 0.822713670 -0.269219600 0.638150630 O1 O 0.826028030 0.675796660 0.380743160 O2 O 0.315377910 0.389021430 1.233636670 O3 O 1.020773540 -0.327510700 0.616912020 N1 N 0.863796800 0.594317590 0.490131280 N2 N 0.500122670 0.390110650 1.097529540 N3 N 1.002458960 -0.120192600 0.658357120 N4 N 0.727610470 0.509729770 0.480372840 N5 N 0.363936050 0.305523530 1.087771030 N6 N 0.866272430 -0.204780040 0.648598400 #END data_T2_01254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 8.8428 _cell_length_b 23.4195 _cell_length_c 29.5827 _cell_angle_alpha 90.0 _cell_angle_beta 117.9526 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047199150 0.368989950 0.074492220 C2 C 0.086221440 0.329845560 0.120050720 C3 C 0.191630370 0.281944950 0.133974620 C4 C 0.210837840 0.251846480 0.176890640 C5 C 0.283898900 0.188513840 0.243434930 C6 C -0.147724350 0.369604750 0.042222130 C7 C -0.239083410 0.355135750 -0.009311950 C8 C -0.416683190 0.358483090 -0.031868040 C9 C -0.706822280 0.356882960 -0.086153970 C10 C 0.098228240 0.429202000 0.096476100 C11 C 0.213728250 0.464835050 0.090578890 C12 C 0.243048500 0.518293680 0.113674080 C13 C 0.334805910 0.609176960 0.143644320 C14 C -0.106180250 0.400687710 0.126067470 C15 C 0.002767500 0.347092450 0.148112810 C16 C 0.021874100 0.317027290 0.191056750 C17 C 0.127190010 0.269133460 0.205018010 C18 C -0.231178980 0.386851680 0.070284390 C19 C -0.408841300 0.390218380 0.047770840 C20 C -0.500331610 0.375769980 -0.003740690 C21 C 0.014773800 0.446448970 0.124538450 C22 C 0.043970970 0.499917450 0.147661280 C23 C 0.159400870 0.535580670 0.141801380 H1 H 0.112022490 0.355591800 0.052695970 H2 H 0.256090960 0.268630650 0.112302890 H3 H -0.174624020 0.341817130 -0.030982850 H4 H 0.278185750 0.451511370 0.068908790 H5 H 0.378726560 0.180034350 0.190548440 H6 H -0.528279750 0.334182410 -0.111192220 H7 H 0.425351270 0.565146960 0.099196960 H8 H -0.171001390 0.414082330 0.147865320 H9 H -0.042569010 0.330352560 0.212730490 H10 H -0.473285660 0.403539410 0.069445390 H11 H -0.020476130 0.513233570 0.169336410 H12 H 0.136113530 0.230173520 0.272129330 H13 H -0.770893860 0.384322800 -0.029611870 H14 H 0.182735210 0.615286640 0.180776980 O1 O 0.347342480 0.148766360 0.272416540 O2 O -0.843948900 0.351236360 -0.123901180 O3 O 0.408596150 0.654588630 0.152436090 N1 N 0.304222770 0.203221060 0.200903070 N2 N -0.544179530 0.347401070 -0.081339050 N3 N 0.347787780 0.563447560 0.115441350 N4 N 0.173558150 0.230224750 0.244840280 N5 N -0.674844430 0.374404400 -0.037401780 N6 N 0.217123160 0.590451040 0.159378740 #END data_T2_01255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4694 _cell_length_b 14.5177 _cell_length_c 19.3937 _cell_angle_alpha 90.0 _cell_angle_beta 65.5166 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094786490 0.133350430 0.204880580 C2 C 0.132295850 0.089928570 0.127025660 C3 C 0.108486680 0.128792780 0.067801270 C4 C 0.150483360 0.078103220 0.001132730 C5 C 0.199235710 0.023639930 -0.118660870 C6 C 0.000727890 0.063761090 0.262968730 C7 C -0.133749540 0.080612210 0.318075300 C8 C -0.202434540 0.007907290 0.365766620 C9 C -0.357934740 -0.087178320 0.457030150 C10 C 0.231430930 0.137412110 0.215606370 C11 C 0.290967170 0.216197030 0.230857320 C12 C 0.416346960 0.205442320 0.238676590 C13 C 0.619014830 0.224691810 0.256348120 C14 C 0.211886730 -0.025977010 0.191660980 C15 C 0.196010260 0.003238390 0.119832980 C16 C 0.238090290 -0.047546630 0.053170220 C17 C 0.214345960 -0.008788470 -0.006076720 C18 C 0.064442530 -0.022929710 0.255776000 C19 C -0.004144540 -0.095729050 0.303443940 C20 C -0.138572180 -0.078984730 0.358557220 C21 C 0.295145830 0.050721310 0.208413580 C22 C 0.420571170 0.039856670 0.216226160 C23 C 0.480209510 0.118550840 0.231467200 H1 H 0.045295960 0.200685830 0.210465340 H2 H 0.059290630 0.195748480 0.073357980 H3 H -0.182950380 0.147565740 0.323628450 H4 H 0.241760290 0.283147950 0.236406550 H5 H 0.102745880 0.152190410 -0.081425400 H6 H -0.407338910 0.050738970 0.445626010 H7 H 0.487063600 0.336254940 0.261882880 H8 H 0.261375630 -0.093313600 0.186071960 H9 H 0.287308880 -0.114494040 0.047616460 H10 H 0.045069290 -0.162678630 0.297886740 H11 H 0.469778610 -0.027095730 0.210665430 H12 H 0.287973380 -0.099831130 -0.102335840 H13 H -0.222110920 -0.201282340 0.424717060 H14 H 0.672289630 0.084232900 0.240974070 O1 O 0.208525230 0.017555760 -0.182824260 O2 O -0.461430120 -0.115690790 0.509428530 O3 O 0.713314030 0.259316370 0.268084310 N1 N 0.142776540 0.095827060 -0.067500400 N2 N -0.334357650 0.000926850 0.425489070 N3 N 0.502225940 0.267988430 0.253642870 N4 N 0.242535140 -0.039904720 -0.078762120 N5 N -0.234599510 -0.134805200 0.414227100 N6 N 0.601984570 0.132256370 0.242380820 #END data_T2_01256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.72 _cell_length_b 7.1845 _cell_length_c 24.7155 _cell_angle_alpha 90.0 _cell_angle_beta 109.7556 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119830380 0.296275510 0.182798320 C2 C 0.114652040 0.177967810 0.232092640 C3 C 0.124804820 0.237234820 0.288409130 C4 C 0.117706260 0.107878350 0.327072930 C5 C 0.112148050 -0.048524890 0.406145180 C6 C 0.158291830 0.192027610 0.159692650 C7 C 0.205153620 0.263110320 0.155123790 C8 C 0.234767420 0.145576980 0.132882840 C9 C 0.296956720 0.011007980 0.099547900 C10 C 0.065544070 0.289355480 0.135110750 C11 C 0.034410280 0.442270270 0.109889480 C12 C -0.013991660 0.406588760 0.066995430 C13 C -0.095788670 0.423083200 -0.004454170 C14 C 0.089127230 -0.039304060 0.151365690 C15 C 0.097946400 -0.004621270 0.214990000 C16 C 0.090823350 -0.134175810 0.253620220 C17 C 0.100961760 -0.075135190 0.309930550 C18 C 0.141586150 0.009437250 0.142589960 C19 C 0.171171770 -0.108304270 0.120334640 C20 C 0.218023040 -0.037437140 0.115740480 C21 C 0.048838310 0.106765080 0.118008040 C22 C 0.000428730 0.070857680 0.075100500 C23 C -0.030736160 0.223575650 0.049853040 H1 H 0.132806880 0.438098510 0.196084560 H2 H 0.137701900 0.378257210 0.301613240 H3 H 0.218053030 0.404127790 0.168332030 H4 H 0.047312540 0.583282050 0.123102460 H5 H 0.135781950 0.231840670 0.410803960 H6 H 0.304971740 0.286349830 0.130107910 H7 H -0.054587210 0.663595150 0.034907460 H8 H 0.076151770 -0.181130680 0.138083260 H9 H 0.077916540 -0.275183830 0.240407660 H10 H 0.158267270 -0.249317140 0.107126100 H11 H -0.012472790 -0.070161130 0.061896490 H12 H 0.087216130 -0.298973630 0.361084180 H13 H 0.256405600 -0.244463560 0.080386800 H14 H -0.103152550 0.132780620 -0.014813250 O1 O 0.113701910 -0.084362880 0.454544700 O2 O 0.335918000 -0.012761360 0.085862560 O3 O -0.136340470 0.482722820 -0.039170660 N1 N 0.124118640 0.119852500 0.385187130 N2 N 0.282380380 0.170830410 0.122635690 N3 N -0.053936400 0.523700890 0.033574600 N4 N 0.097962340 -0.166029310 0.358409310 N5 N 0.256224300 -0.115051960 0.095858200 N6 N -0.080092660 0.237818430 0.006797030 #END data_T2_01257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.6699 _cell_length_b 12.0457 _cell_length_c 33.2743 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495243490 0.117189600 0.360085170 C2 C 0.396530730 0.085139400 0.336294260 C3 C 0.385772950 0.088725630 0.294688500 C4 C 0.289162770 0.055993930 0.278738830 C5 C 0.148329160 0.011461600 0.238098770 C6 C 0.460529770 0.206732520 0.389883640 C7 C 0.503588900 0.312594680 0.393346330 C8 C 0.460814200 0.382153260 0.422478030 C9 C 0.419346870 0.526389570 0.465038660 C10 C 0.524239970 0.015487470 0.385303710 C11 C 0.620853240 -0.039484010 0.384903040 C12 C 0.631642300 -0.130802250 0.410167400 C13 C 0.689029030 -0.283482320 0.445588750 C14 C 0.342523100 0.052561230 0.405746400 C15 C 0.313435560 0.049975000 0.361138640 C16 C 0.216746120 0.017196540 0.345225180 C17 C 0.205874410 0.020747700 0.303640960 C18 C 0.377433960 0.171568050 0.414728170 C19 C 0.334560160 0.241064780 0.443883490 C20 C 0.377525520 0.346907290 0.447380210 C21 C 0.441144140 -0.019677210 0.410148230 C22 C 0.451825430 -0.111013250 0.435439970 C23 C 0.548354160 -0.166048430 0.435069500 H1 H 0.559784790 0.144503710 0.340786420 H2 H 0.449954870 0.115874630 0.275502620 H3 H 0.567765320 0.339747100 0.374158430 H4 H 0.685023300 -0.012327150 0.365712840 H5 H 0.291976920 0.068777240 0.214222630 H6 H 0.540101720 0.540190680 0.421989380 H7 H 0.786980680 -0.201253340 0.404174660 H8 H 0.277977130 0.025247940 0.425043020 H9 H 0.152577420 -0.009970260 0.364414150 H10 H 0.270386060 0.213901420 0.463070480 H11 H 0.387645010 -0.138171870 0.454624820 H12 H 0.050406390 -0.033451070 0.286448910 H13 H 0.298532650 0.437962190 0.494216420 H14 H 0.545410750 -0.303480230 0.476401650 O1 O 0.093553520 -0.003398850 0.208780120 O2 O 0.419457470 0.615766330 0.481671220 O3 O 0.743710530 -0.358077030 0.458268570 N1 N 0.252254230 0.049525600 0.239454310 N2 N 0.484336370 0.490484820 0.433792560 N3 N 0.715273220 -0.203026190 0.417138240 N4 N 0.122151170 -0.005531850 0.278353450 N5 N 0.354232760 0.435427700 0.472691560 N6 N 0.585169620 -0.258083680 0.456037280 #END data_T2_01258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.6621 _cell_length_b 25.4411 _cell_length_c 12.5627 _cell_angle_alpha 90.0 _cell_angle_beta 29.9853 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123311540 0.604094120 0.144751890 C2 C 0.148484340 0.631840740 0.216840100 C3 C 0.049770270 0.655157300 0.414547240 C4 C 0.093486530 0.678486170 0.449421220 C5 C 0.111986470 0.721548480 0.584870910 C6 C 0.213669310 0.631845440 -0.059426630 C7 C 0.169777760 0.655173510 -0.094069020 C8 C 0.268332090 0.678507730 -0.291603150 C9 C 0.388034240 0.721572010 -0.585066700 C10 C 0.181084140 0.548591340 0.078696600 C11 C 0.109779460 0.501916670 0.160256410 C12 C 0.180909590 0.455232080 0.078967500 C13 C 0.249996260 0.369070600 0.000053480 C14 C 0.376738000 0.604097590 -0.145008040 C15 C 0.286373980 0.631842560 0.059181220 C16 C 0.330256080 0.655161080 0.093848430 C17 C 0.231696720 0.678487970 0.291395920 C18 C 0.351559850 0.631847340 -0.217086550 C19 C 0.450266450 0.655177310 -0.414770910 C20 C 0.406542620 0.678509680 -0.449628980 C21 C 0.318974740 0.548593180 -0.078963250 C22 C 0.390266660 0.501920570 -0.160443970 C23 C 0.319119490 0.455233840 -0.079057490 H1 H 0.016205860 0.604093990 0.267215950 H2 H -0.056722940 0.655150120 0.536307890 H3 H 0.063283280 0.655170030 0.027697020 H4 H 0.003283540 0.501917620 0.282028310 H5 H -0.076782640 0.711620190 0.764608820 H6 H 0.175941420 0.711636830 -0.306479220 H7 H 0.049559670 0.388927670 0.229233040 H8 H 0.483841950 0.604100320 -0.267464760 H9 H 0.436749350 0.655156810 -0.027912510 H10 H 0.556758500 0.655176710 -0.536526640 H11 H 0.496757630 0.501924380 -0.282194870 H12 H 0.324083400 0.711625550 0.306270980 H13 H 0.576808270 0.711641360 -0.764819950 H14 H 0.450426760 0.388933020 -0.229108480 O1 O 0.084040710 0.745328300 0.703304130 O2 O 0.415979250 0.745344460 -0.703508000 O3 O 0.249980320 0.321488980 0.000134140 N1 N 0.023868320 0.704667900 0.624258610 N2 N 0.260260460 0.704690190 -0.377611470 N3 N 0.142056530 0.402834430 0.123435710 N4 N 0.239763740 0.704670680 0.377410370 N5 N 0.476155900 0.704693300 -0.624459480 N6 N 0.357952120 0.402837380 -0.123412320 #END data_T2_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,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.8377 _cell_length_b 15.2508 _cell_length_c 14.5282 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.976408970 0.295485390 0.068296100 C2 C 0.920375100 0.323570610 0.160326380 C3 C 0.851831440 0.399288840 0.175975740 C4 C 0.808699430 0.413100900 0.264992180 C5 C 0.718017620 0.465633720 0.397258580 C6 C 1.114610920 0.283521030 0.085617020 C7 C 1.209434630 0.325565300 0.038439830 C8 C 1.329702890 0.305686970 0.064610350 C9 C 1.540572430 0.296034980 0.080883650 C10 C 0.925154230 0.204015100 0.048187880 C11 C 0.860631370 0.179217270 -0.030443040 C12 C 0.821505730 0.092484160 -0.035730130 C13 C 0.738193470 -0.040552910 -0.077511740 C14 C 1.021631300 0.185311910 0.198805240 C15 C 0.944980660 0.263624990 0.231336420 C16 C 0.901882300 0.277351600 0.320419750 C17 C 0.833362120 0.353015910 0.336167300 C18 C 1.139216770 0.223575110 0.156627580 C19 C 1.259485890 0.203626880 0.182885510 C20 C 1.354365950 0.245601990 0.135785710 C21 C 0.949759900 0.144069100 0.119198480 C22 C 0.910682620 0.057279580 0.114001800 C23 C 0.846168350 0.032399240 0.035444800 H1 H 0.957295630 0.342049790 0.013141680 H2 H 0.832822410 0.445578340 0.121128700 H3 H 1.190425920 0.371860030 -0.016402400 H4 H 0.841623480 0.225518150 -0.085279810 H5 H 0.705994410 0.533735950 0.271756280 H6 H 1.459045120 0.378461000 -0.017892210 H7 H 0.724449120 0.070326780 -0.162888260 H8 H 1.040742340 0.138751670 0.253963980 H9 H 0.920878860 0.231048360 0.375256420 H10 H 1.278482820 0.157328760 0.237726860 H11 H 0.929681020 0.010987440 0.168848530 H12 H 0.777526340 0.359465100 0.478193440 H13 H 1.530578020 0.204188670 0.188543590 H14 H 0.795983450 -0.103944690 0.043548140 O1 O 0.661130100 0.511234360 0.450647820 O2 O 1.650212160 0.307282840 0.070206340 O3 O 0.685357260 -0.097426170 -0.120229920 N1 N 0.739114070 0.480198800 0.303779630 N2 N 1.443506990 0.334966300 0.032855530 N3 N 0.756413930 0.046736830 -0.102783900 N4 N 0.777639150 0.386341180 0.414960850 N5 N 1.482032210 0.241109090 0.144037210 N6 N 0.794938880 -0.047120640 0.008397810 #END data_T2_01260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.1927 _cell_length_b 11.988 _cell_length_c 22.6045 _cell_angle_alpha 90.0 _cell_angle_beta 138.2706 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268546900 0.425569090 0.064939250 C2 C 0.316667110 0.438408680 0.155019940 C3 C 0.303500220 0.362145710 0.193488030 C4 C 0.354090950 0.389305490 0.276281470 C5 C 0.419605540 0.394286610 0.409729950 C6 C 0.192964010 0.528602070 0.010652900 C7 C 0.075747630 0.528199000 -0.072296780 C8 C 0.022273670 0.631235080 -0.110949570 C9 C -0.104256850 0.776241550 -0.201635220 C10 C 0.373602370 0.435529120 0.083064140 C11 C 0.408301820 0.356846800 0.061034190 C12 C 0.506784700 0.381579850 0.083322500 C13 C 0.660708140 0.382068580 0.105114050 C14 C 0.381993890 0.609585190 0.143782360 C15 C 0.378393760 0.538532050 0.197918450 C16 C 0.429060480 0.565809930 0.280749500 C17 C 0.415961170 0.489661590 0.319279770 C18 C 0.254690920 0.628726140 0.053551660 C19 C 0.201309280 0.731865280 0.014965750 C20 C 0.084143720 0.731591540 -0.067951300 C21 C 0.435329490 0.535653180 0.125963050 C22 C 0.533862520 0.560512070 0.148296090 C23 C 0.568654820 0.481935720 0.126320670 H1 H 0.220600940 0.347798500 0.031620020 H2 H 0.255836160 0.284816450 0.160356810 H3 H 0.028080690 0.450870110 -0.105425200 H4 H 0.360631110 0.279518520 0.027908740 H5 H 0.321911690 0.259166820 0.321570630 H6 H -0.157682000 0.608847030 -0.238139570 H7 H 0.542650900 0.247973820 0.042707780 H8 H 0.429939430 0.687354860 0.177105420 H9 H 0.476740750 0.643132680 0.313880600 H10 H 0.248986660 0.809188440 0.048099560 H11 H 0.581535840 0.637836240 0.181432490 H12 H 0.501360490 0.550240580 0.446283370 H13 H 0.021766890 0.899921300 -0.113428180 H14 H 0.722098330 0.539048880 0.167418840 O1 O 0.438701760 0.369327310 0.471552190 O2 O -0.191208460 0.828608800 -0.263594570 O3 O 0.728638490 0.354620180 0.105289710 N1 N 0.357740770 0.333611500 0.332279660 N2 N -0.090869060 0.660697900 -0.191259710 N3 N 0.564187030 0.323159690 0.071414370 N4 N 0.454387050 0.490375770 0.399446450 N5 N 0.005776950 0.817462330 -0.124092710 N6 N 0.660833430 0.479924110 0.138581520 #END data_T2_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 16.7432 _cell_length_b 25.6733 _cell_length_c 16.6297 _cell_angle_alpha 90.0 _cell_angle_beta 91.2615 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099920410 0.886538420 0.843370380 C2 C 0.124906990 0.939531000 0.877623000 C3 C 0.081388040 0.985571700 0.870893990 C4 C 0.114531730 1.029864510 0.906407460 C5 C 0.142238780 1.112380980 0.953494950 C6 C 0.167690510 0.869129520 0.789323810 C7 C 0.160158000 0.855965170 0.708324690 C8 C 0.229294660 0.841034580 0.669556880 C9 C 0.323421820 0.814247020 0.579562460 C10 C 0.100433300 0.848808890 0.914573360 C11 C 0.036339170 0.818574770 0.938908950 C12 C 0.048898210 0.786574270 1.005504460 C13 C 0.038605300 0.728285170 1.109970330 C14 C 0.236317350 0.883405540 0.918534050 C15 C 0.199120690 0.937826300 0.918519630 C16 C 0.232348580 0.982104230 0.954083220 C17 C 0.188917930 1.028155850 0.947399230 C18 C 0.241904750 0.867424860 0.830220620 C19 C 0.311120100 0.852497780 0.791514840 C20 C 0.303681140 0.839325970 0.710548520 C21 C 0.174647520 0.847104220 0.955470300 C22 C 0.187300510 0.815107370 1.022098480 C23 C 0.123284250 0.784865600 1.046496150 H1 H 0.042275580 0.887864320 0.811604120 H2 H 0.024069080 0.986884240 0.839314590 H3 H 0.102840250 0.857281550 0.676743400 H4 H -0.020977100 0.819895560 0.907325170 H5 H 0.036549710 1.095642530 0.887919980 H6 H 0.202421630 0.822695010 0.545586250 H7 H -0.058329920 0.744009790 1.031180230 H8 H 0.293962470 0.882083250 0.950300140 H9 H 0.289661280 0.980784000 0.985673680 H10 H 0.368434010 0.851181290 0.823103420 H11 H 0.244616150 0.813795110 1.053684330 H12 H 0.252300180 1.090686860 1.006812770 H13 H 0.418172150 0.817738110 0.664479060 H14 H 0.157421220 0.739053270 1.150072020 O1 O 0.137000230 1.158421040 0.968179910 O2 O 0.354860310 0.799916520 0.518550050 O3 O 0.012378160 0.696574660 1.156349980 N1 N 0.087854140 1.081043150 0.911064500 N2 N 0.243010510 0.825739100 0.590847320 N3 N -0.000884040 0.752126360 1.045047010 N4 N 0.204051360 1.078374070 0.975096950 N5 N 0.359207920 0.823070330 0.654879580 N6 N 0.115313350 0.749457520 1.109079550 #END data_T2_01262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.2441 _cell_length_b 17.0962 _cell_length_c 12.4833 _cell_angle_alpha 90.0 _cell_angle_beta 81.7383 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089192110 0.277755220 0.758152950 C2 C 0.113791840 0.195994360 0.758348750 C3 C 0.087548160 0.125834170 0.745017920 C4 C 0.117070690 0.057327860 0.747690600 C5 C 0.147207290 -0.069836820 0.745658820 C6 C 0.097326780 0.315497850 0.865693900 C7 C 0.057233620 0.345838030 0.942656910 C8 C 0.072905620 0.377861310 1.035634930 C9 C 0.077481120 0.436233830 1.200250820 C10 C 0.124312540 0.323812120 0.669863270 C11 C 0.106914020 0.361115250 0.582140570 C12 C 0.145286280 0.400096650 0.510389100 C13 C 0.191757810 0.471306870 0.370978830 C14 C 0.188414710 0.280731110 0.786611780 C15 C 0.167778960 0.197613690 0.773833170 C16 C 0.197365170 0.129127890 0.776515320 C17 C 0.171183330 0.058950920 0.763210960 C18 C 0.151314230 0.317117130 0.881178590 C19 C 0.167051780 0.349131630 0.974154600 C20 C 0.127018330 0.379484340 1.051155650 C21 C 0.178300050 0.325431370 0.685347790 C22 C 0.216731530 0.364408900 0.613638330 C23 C 0.199398800 0.401719750 0.525909360 H1 H 0.047257920 0.276494810 0.746126310 H2 H 0.045854710 0.124588550 0.733049550 H3 H 0.015539650 0.344587040 0.930692780 H4 H 0.065219360 0.359858170 0.570181740 H5 H 0.068023070 -0.042693150 0.725407150 H6 H 0.004189200 0.420623000 1.141581750 H7 H 0.108810390 0.452712370 0.382379690 H8 H 0.230348760 0.281986230 0.798639990 H9 H 0.239061180 0.130382990 0.788464250 H10 H 0.208747280 0.350381480 0.986107760 H11 H 0.258426370 0.365652990 0.625597150 H12 H 0.224971830 -0.037985770 0.770422710 H13 H 0.161138070 0.425332190 1.186596930 H14 H 0.265759070 0.457421200 0.427396600 O1 O 0.148908420 -0.140509480 0.740251110 O2 O 0.065067700 0.468034020 1.286862550 O3 O 0.202481320 0.510171680 0.289696260 N1 N 0.103737480 -0.020952810 0.737364000 N2 N 0.044027370 0.412416420 1.126655130 N3 N 0.141885050 0.442452820 0.416531080 N4 N 0.188265780 -0.018417410 0.761608000 N5 N 0.128555660 0.414951400 1.150899580 N6 N 0.226413470 0.444987840 0.440775200 #END data_T2_01263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.641 _cell_length_b 27.5142 _cell_length_c 10.1812 _cell_angle_alpha 90.0 _cell_angle_beta 72.6033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717832780 0.412323310 0.481720820 C2 C 0.843807040 0.431432450 0.362695290 C3 C 0.871942450 0.479992570 0.326116010 C4 C 0.992559780 0.489956000 0.214077840 C5 C 1.174783180 0.525197550 0.040220060 C6 C 0.635471400 0.376221900 0.418338980 C7 C 0.488384890 0.378350050 0.428541620 C8 C 0.433743150 0.341868140 0.363308800 C9 C 0.292522350 0.291392070 0.275850890 C10 C 0.786737840 0.382344490 0.572363920 C11 C 0.766890260 0.389633420 0.712062220 C12 C 0.839527100 0.358316780 0.776352540 C13 C 0.933217410 0.317375430 0.927938570 C14 C 0.882358180 0.343637740 0.347510690 C15 C 0.933325370 0.394060500 0.289671650 C16 C 1.054034870 0.403973140 0.177575930 C17 C 1.082286310 0.452497200 0.140884430 C18 C 0.724990230 0.338849730 0.345314690 C19 C 0.670479400 0.302329890 0.279999830 C20 C 0.523469620 0.304409240 0.290114950 C21 C 0.876256910 0.344972310 0.499339660 C22 C 0.948983510 0.313613650 0.563521160 C23 C 0.929253430 0.320858030 0.703159370 H1 H 0.648302040 0.441352760 0.538437900 H2 H 0.802809460 0.508853620 0.382525560 H3 H 0.419253850 0.407213140 0.484941990 H4 H 0.697761010 0.418498820 0.768451830 H5 H 1.013001790 0.567080670 0.178003680 H6 H 0.205286950 0.353028460 0.393736530 H7 H 0.791866590 0.376824690 0.990702740 H8 H 0.951893000 0.314610410 0.290786470 H9 H 1.123174140 0.375109070 0.121191430 H10 H 0.739620520 0.273467810 0.223606310 H11 H 1.018125920 0.284753670 0.507116910 H12 H 1.273245460 0.458434850 -0.034287460 H13 H 0.465529220 0.244381850 0.181447660 H14 H 1.052107910 0.268178120 0.778412130 O1 O 1.250638260 0.555002050 -0.035579860 O2 O 0.189755080 0.273855400 0.247785060 O3 O 0.960201860 0.305114500 1.031853400 N1 N 1.050882400 0.533304550 0.151184710 N2 N 0.295361750 0.333086990 0.352961290 N3 N 0.844000650 0.355336030 0.911361340 N4 N 1.191042440 0.474790860 0.036850830 N5 N 0.435521940 0.274573420 0.238626530 N6 N 0.984161200 0.296822410 0.797026790 #END data_T2_01264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0597 _cell_length_b 12.339 _cell_length_c 32.0055 _cell_angle_alpha 90.0 _cell_angle_beta 122.9619 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025046330 1.011939540 0.844538920 C2 C -0.084766200 0.988010430 0.822419440 C3 C -0.160670340 0.995519070 0.772347770 C4 C -0.256125420 0.970165310 0.759659470 C5 C -0.423772520 0.937741360 0.719919180 C6 C 0.054718570 1.098611900 0.884447760 C7 C 0.096117230 1.199152430 0.886542290 C8 C 0.117999940 1.266842480 0.926034730 C9 C 0.166913340 1.406122070 0.982596660 C10 C 0.081433400 0.909189470 0.872244300 C11 C 0.145262020 0.850431460 0.864063480 C12 C 0.189572510 0.758780700 0.893274510 C13 C 0.279873430 0.603979130 0.930859240 C14 C -0.009696750 0.953456860 0.911066150 C15 C -0.103669740 0.956189910 0.858617030 C16 C -0.199122940 0.930791890 0.845978430 C17 C -0.275072950 0.938270740 0.795941210 C18 C 0.035814820 1.066791330 0.920645590 C19 C 0.057664020 1.134424530 0.960173630 C20 C 0.099052310 1.234948170 0.962316540 C21 C 0.062529620 0.877368690 0.908442130 C22 C 0.106809080 0.785704170 0.937694450 C23 C 0.170625080 0.726886170 0.929556180 H1 H 0.039726210 1.036656510 0.816421570 H2 H -0.146063930 1.020085280 0.744393510 H3 H 0.110716620 1.223722440 0.858585980 H4 H 0.159853400 0.875006320 0.836104850 H5 H -0.359837020 0.987791800 0.680644310 H6 H 0.180946780 1.416590580 0.921128920 H7 H 0.284337180 0.682224110 0.873754190 H8 H -0.024383350 0.928741130 0.939181260 H9 H -0.213715940 0.906207370 0.873935340 H10 H 0.043064170 1.109843790 0.988128550 H11 H 0.092201580 0.761128570 0.965647280 H12 H -0.414792850 0.895284690 0.785876100 H13 H 0.125993220 1.324083150 1.026361550 H14 H 0.229383010 0.589718280 0.978986820 O1 O -0.511121030 0.928642110 0.687955300 O2 O 0.199173650 1.491835170 1.003819220 O3 O 0.334958580 0.527288500 0.941590900 N1 N -0.346987480 0.969099380 0.714263530 N2 N 0.158840810 1.370198170 0.939205560 N3 N 0.255574240 0.683305450 0.894902840 N4 N -0.376585000 0.919277470 0.770938530 N5 N 0.129242720 1.320376640 0.995880430 N6 N 0.225976200 0.633483550 0.951577750 #END data_T2_01265 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 12.336 _cell_length_b 14.7802 _cell_length_c 63.7417 _cell_angle_alpha 90.0 _cell_angle_beta 165.8412 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013507060 0.722000220 0.628345660 C2 C 0.077000750 0.824470030 0.641782820 C3 C 0.481061750 0.869878290 0.717549010 C4 C 0.468509670 0.963737400 0.716719710 C5 C 0.627255800 1.115815540 0.748638910 C6 C -0.255317880 0.694509660 0.597222400 C7 C -0.130729450 0.630621540 0.635517940 C8 C -0.422842870 0.615154820 0.597202810 C9 C -0.780045920 0.565462230 0.559936020 C10 C -0.288138030 0.705948210 0.552816970 C11 C -0.191070380 0.651708640 0.553784980 C12 C -0.510689310 0.645899290 0.478136820 C13 C -0.918646180 0.614034800 0.371970000 C14 C -0.727838580 0.808173850 0.492043050 C15 C -0.326366610 0.871357040 0.567620350 C16 C -0.339440580 0.965252940 0.566692770 C17 C 0.064204640 1.010733470 0.642384830 C18 C -0.658687650 0.741397020 0.523059520 C19 C -0.951239940 0.725997360 0.484660200 C20 C -0.827148620 0.662150990 0.522867850 C21 C -0.691508030 0.752835650 0.478654000 C22 C -1.011576410 0.747083850 0.402928100 C23 C -0.914993580 0.692895200 0.403802060 H1 H 0.326827260 0.685583570 0.685952450 H2 H 0.792571180 0.833663020 0.774820590 H3 H 0.180795350 0.594411180 0.692793360 H4 H 0.120472190 0.615503820 0.611064920 H5 H 1.130396450 1.018025100 0.840515580 H6 H -0.158012010 0.514168620 0.667752580 H7 H -0.284845150 0.558657190 0.495679900 H8 H -1.041143750 0.844595610 0.434439510 H9 H -0.650977730 1.001460720 0.509411960 H10 H -1.262762090 0.762209940 0.427383170 H11 H -1.323082310 0.783301640 0.345655360 H12 H -0.042252880 1.154333040 0.624914150 H13 H -1.330667130 0.650474850 0.452149930 H14 H -1.457499380 0.694963660 0.280077760 O1 O 0.826555510 1.186821750 0.786790690 O2 O -0.865708350 0.525031930 0.559871840 O3 O -1.032267260 0.583474670 0.333870370 N1 N 0.801603460 1.028722440 0.779621450 N2 N -0.403527190 0.557431640 0.618028390 N3 N -0.522221180 0.599022880 0.457067420 N4 N 0.170046440 1.102134020 0.663504360 N5 N -1.035083290 0.630843630 0.501911560 N6 N -1.153777960 0.672434940 0.340950400 #END data_T2_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 12.3462 _cell_length_b 13.6372 _cell_length_c 18.2221 _cell_angle_alpha 90.0 _cell_angle_beta 101.7254 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.988161900 0.889195780 0.738323140 C2 C 1.078702090 0.967539820 0.752056210 C3 C 1.168985270 0.972690650 0.717249420 C4 C 1.242464590 1.050026380 0.737503900 C5 C 1.385434690 1.161233720 0.750857280 C6 C 0.986689440 0.843619290 0.814819790 C7 C 0.999600800 0.744545040 0.832805390 C8 C 0.995678040 0.717634630 0.905860870 C9 C 0.995785760 0.636454240 1.016652470 C10 C 0.878604150 0.944255590 0.715076590 C11 C 0.800655350 0.929828950 0.649180540 C12 C 0.705856640 0.987591660 0.638331200 C13 C 0.538248070 1.062687310 0.594267250 C14 C 0.958215850 1.017619070 0.836284350 C15 C 1.062408200 1.037415000 0.805356990 C16 C 1.135841590 1.114826200 0.825670280 C17 C 1.226132820 1.120064070 0.790928550 C18 C 0.970395580 0.913494860 0.868120980 C19 C 0.966456950 0.886682180 0.941227380 C20 C 0.979346460 0.787672300 0.959285810 C21 C 0.862310220 1.014131330 0.768377730 C22 C 0.767511730 1.071965120 0.757602040 C23 C 0.689524840 1.057629180 0.691755720 H1 H 1.000821640 0.834921750 0.696922360 H2 H 1.181558260 0.918727850 0.676080170 H3 H 1.012182440 0.690582920 0.791637960 H4 H 0.813247100 0.875867310 0.608015410 H5 H 1.374283030 1.042104460 0.676459250 H6 H 1.017546960 0.561666470 0.919793030 H7 H 0.598693730 0.951895980 0.533096340 H8 H 0.945563340 1.071895190 0.877685590 H9 H 1.123247320 1.168794200 0.866830200 H10 H 0.953871170 0.940650820 0.982389110 H11 H 0.754935800 1.125933970 0.798766340 H12 H 1.326914540 1.245242390 0.831412680 H13 H 0.970176010 0.764803690 1.074746460 H14 H 0.551324100 1.155032550 0.688050650 O1 O 1.468896800 1.203307720 0.743479930 O2 O 1.000334120 0.572283050 1.063080090 O3 O 0.450207600 1.084831320 0.555176470 N1 N 1.338957780 1.076680000 0.714360480 N2 N 1.005287870 0.627286860 0.941974590 N3 N 0.613485010 0.992278350 0.580276930 N4 N 1.313446180 1.186084500 0.797814060 N5 N 0.979776990 0.736691400 1.025428400 N6 N 0.587973880 1.101683150 0.663730640 #END data_T2_01267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9994 _cell_length_b 28.687 _cell_length_c 23.7129 _cell_angle_alpha 90.0 _cell_angle_beta 148.5706 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107908830 0.687279920 0.648134520 C2 C -0.011632640 0.684256930 0.658368870 C3 C -0.033270470 0.720423130 0.688574510 C4 C -0.148715380 0.710603620 0.693091260 C5 C -0.320787770 0.712556300 0.712666870 C6 C 0.295595830 0.649396030 0.722192450 C7 C 0.532367550 0.656242630 0.806090300 C8 C 0.675376840 0.617096090 0.864300100 C9 C 0.980272010 0.564926320 0.982953660 C10 C -0.074398850 0.672233480 0.532554000 C11 C -0.148802940 0.698290430 0.456982680 C12 C -0.317056710 0.678360970 0.355683450 C13 C -0.586635270 0.661659000 0.179947010 C14 C -0.058996760 0.605456570 0.602402840 C15 C -0.102446110 0.639736730 0.633486110 C16 C -0.217997340 0.629863180 0.637959750 C17 C -0.239740150 0.665979930 0.668150610 C18 C 0.204782020 0.604875550 0.697309710 C19 C 0.347638540 0.565681750 0.755475030 C20 C 0.584352510 0.572472270 0.839359720 C21 C -0.165213090 0.627712990 0.507671090 C22 C -0.333530400 0.607730030 0.406367920 C23 C -0.408081320 0.633737390 0.330742790 H1 H 0.178446870 0.721861050 0.667463620 H2 H 0.036851260 0.754806750 0.707780870 H3 H 0.602492940 0.690626680 0.825302440 H4 H -0.078672410 0.732674960 0.476201880 H5 H -0.159614080 0.771677090 0.741448690 H6 H 1.031504940 0.636520910 0.988889350 H7 H -0.403022570 0.725083620 0.253739760 H8 H -0.129536240 0.570876220 0.583076960 H9 H -0.288148500 0.595480270 0.618731770 H10 H 0.277491070 0.531299260 0.736252760 H11 H -0.403671890 0.573347840 0.387152900 H12 H -0.423622920 0.642250190 0.669110810 H13 H 0.767496760 0.507093660 0.916550480 H14 H -0.667027860 0.595656210 0.181402620 O1 O -0.390678980 0.725955950 0.730363400 O2 O 1.173771710 0.548436470 1.055351500 O3 O -0.710401950 0.664760150 0.089779970 N1 N -0.200116620 0.737901550 0.719578590 N2 N 0.914044640 0.611479230 0.951041290 N3 N -0.427730820 0.694313090 0.263407980 N4 N -0.342304670 0.668195790 0.680619230 N5 N 0.771857030 0.541773450 0.912082460 N6 N -0.569919200 0.624607280 0.224448780 #END data_T2_01268 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 13.3269 _cell_length_b 23.4507 _cell_length_c 11.9551 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359263070 0.702888110 0.766238240 C2 C 0.384059290 0.665399950 0.867234720 C3 C 0.318136670 0.628511030 0.921238570 C4 C 0.355322070 0.597975410 1.011987560 C5 C 0.378927890 0.538851040 1.163452620 C6 C 0.384240880 0.764058970 0.800865620 C7 C 0.318466180 0.810148180 0.799065110 C8 C 0.355804970 0.862608710 0.833985170 C9 C 0.379696350 0.956653760 0.882400180 C10 C 0.434954520 0.686937390 0.675279460 C11 C 0.411822000 0.668157250 0.567897770 C12 C 0.491811850 0.655728160 0.497215670 C13 C 0.594419790 0.630010420 0.350735130 C14 C 0.542727320 0.714201010 0.831571090 C15 C 0.483882420 0.671555370 0.902782170 C16 C 0.521190180 0.641031840 0.993547090 C17 C 0.455377290 0.604145080 1.047617650 C18 C 0.484064600 0.770214450 0.836413480 C19 C 0.521521790 0.822669030 0.871374530 C20 C 0.455860310 0.868778510 0.869615600 C21 C 0.534778350 0.693092790 0.710827250 C22 C 0.614876430 0.680678170 0.640206890 C23 C 0.591866860 0.661897820 0.532845610 H1 H 0.281725360 0.698106070 0.738630300 H2 H 0.241045950 0.623755460 0.893773780 H3 H 0.241373180 0.805391920 0.771608670 H4 H 0.334726230 0.663400400 0.540451130 H5 H 0.239917640 0.544242060 1.080975910 H6 H 0.240624080 0.926742480 0.823660570 H7 H 0.437199980 0.627689950 0.336940930 H8 H 0.620263440 0.718981280 0.859185730 H9 H 0.598287890 0.645783700 1.020990010 H10 H 0.598617270 0.827420240 0.898825660 H11 H 0.691969260 0.685429100 0.667667690 H12 H 0.530118580 0.562136640 1.184318080 H13 H 0.530825670 0.944637730 0.927000550 H14 H 0.727401140 0.645585740 0.440282380 O1 O 0.364337070 0.504496970 1.237258400 O2 O 0.365268550 1.006887140 0.899278820 O3 O 0.623456700 0.614095160 0.260012450 N1 N 0.311137590 0.558406820 1.083242940 N2 N 0.311794420 0.916190720 0.842569210 N3 N 0.495667510 0.636479940 0.387289820 N4 N 0.467431900 0.568044350 1.138899950 N5 N 0.468088580 0.925828240 0.898226980 N6 N 0.651961910 0.646117340 0.442947370 #END data_T2_01269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4435 _cell_length_b 7.2742 _cell_length_c 29.0522 _cell_angle_alpha 90.0 _cell_angle_beta 130.5534 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347352890 0.458464000 0.705103530 C2 C 0.398384040 0.590610350 0.750278390 C3 C 0.451188340 0.544955070 0.807676100 C4 C 0.492259440 0.685584710 0.842017160 C5 C 0.573181650 0.863812550 0.915472670 C6 C 0.291121970 0.540209680 0.689928630 C7 C 0.253715760 0.452173870 0.696576780 C8 C 0.204553980 0.550408920 0.680150310 C9 C 0.118948040 0.650382840 0.659906200 C10 C 0.338265980 0.471201580 0.647027620 C11 C 0.340525020 0.325154360 0.617617230 C12 C 0.331043480 0.365365700 0.565127380 C13 C 0.318674480 0.358254270 0.478327170 C14 C 0.326459040 0.789879480 0.664055070 C15 C 0.387015590 0.770933720 0.727943750 C16 C 0.428063530 0.911756980 0.762244650 C17 C 0.480864600 0.866327300 0.819630620 C18 C 0.279753430 0.720534310 0.667593930 C19 C 0.230590830 0.818979730 0.651144940 C20 C 0.193159060 0.731152040 0.657763810 C21 C 0.326897510 0.651526310 0.624692900 C22 C 0.317400120 0.691958210 0.572185670 C23 C 0.319648640 0.546107870 0.542740860 H1 H 0.356184760 0.318401180 0.722453710 H2 H 0.459967590 0.405683110 0.824920110 H3 H 0.262497390 0.312907090 0.713825220 H4 H 0.349309240 0.185893510 0.634870820 H5 H 0.569741650 0.581448360 0.928426700 H6 H 0.153886420 0.386045910 0.694449060 H7 H 0.336750020 0.118615640 0.528226260 H8 H 0.317630220 0.929946580 0.646708770 H9 H 0.419283290 1.051015930 0.744990530 H10 H 0.221812880 0.958243780 0.633895180 H11 H 0.308624430 0.831228290 0.554940860 H12 H 0.536692010 1.105675980 0.863496740 H13 H 0.120835670 0.910272350 0.629517760 H14 H 0.303699070 0.642843030 0.463295520 O1 O 0.621015920 0.912329870 0.962218420 O2 O 0.074813760 0.655673890 0.654897360 O3 O 0.315000600 0.304426820 0.436580390 N1 N 0.548139440 0.688212740 0.899783110 N2 N 0.159159000 0.505445810 0.680931940 N3 N 0.330187510 0.255287890 0.525440030 N4 N 0.530339770 0.970547130 0.864813500 N5 N 0.141359480 0.787780790 0.645962680 N6 N 0.312388030 0.537622990 0.490470650 #END data_T2_01270 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 12.8221 _cell_length_b 7.3912 _cell_length_c 43.0421 _cell_angle_alpha 90.0 _cell_angle_beta 135.2683 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654725680 0.775440370 0.197297870 C2 C 0.623965250 0.818025870 0.156612580 C3 C 0.651952870 0.703889030 0.137496050 C4 C 0.615911780 0.767891600 0.100427470 C5 C 0.577377670 0.808253150 0.039854440 C6 C 0.755359970 0.926957020 0.230467070 C7 C 0.893871750 0.904441400 0.273465720 C8 C 0.968366880 1.060084720 0.298526180 C9 C 1.133815260 1.269561150 0.352613820 C10 C 0.506914590 0.798075280 0.182975140 C11 C 0.436494460 0.667167310 0.186023680 C12 C 0.302003110 0.714385860 0.171121010 C13 C 0.081744140 0.723751910 0.151450640 C14 C 0.540783360 1.092391710 0.165365900 C15 C 0.561969060 0.990479410 0.139238390 C16 C 0.525844360 1.054682480 0.102154590 C17 C 0.553771360 0.940746030 0.083012870 C18 C 0.693363570 1.099411770 0.213092810 C19 C 0.767761890 1.255238470 0.238123820 C20 C 0.906226770 1.232939720 0.281111620 C21 C 0.444917930 0.970530050 0.165600800 C22 C 0.310385600 1.017962580 0.150682050 C23 C 0.239862780 0.887239880 0.153706460 H1 H 0.702881880 0.641488000 0.210792340 H2 H 0.699820680 0.570696760 0.150913720 H3 H 0.941745150 0.771250340 0.286882420 H4 H 0.484374860 0.533977770 0.199439390 H5 H 0.669213120 0.568196070 0.077063540 H6 H 1.178625920 0.990523050 0.363396880 H7 H 0.215450910 0.490826470 0.179223320 H8 H 0.492629360 1.226343510 0.151869810 H9 H 0.477951560 1.187864620 0.088735550 H10 H 0.719874620 1.388421830 0.224703860 H11 H 0.262505680 1.151148080 0.137261310 H12 H 0.488980750 1.069544630 0.026554070 H13 H 0.998392890 1.491872180 0.312887990 H14 H 0.035220020 0.992176750 0.128714730 O1 O 0.573255470 0.782814170 0.011212400 O2 O 1.242326980 1.337511270 0.387293870 O3 O -0.022744930 0.681186380 0.145389240 N1 N 0.628823930 0.691292600 0.073778600 N2 N 1.105331010 1.086333290 0.341608720 N3 N 0.204418940 0.618945550 0.169349200 N4 N 0.531755570 0.961305080 0.046575610 N5 N 1.008263140 1.356346060 0.314405670 N6 N 0.107350590 0.888958350 0.142146050 #END data_T2_01271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6533 _cell_length_b 18.5682 _cell_length_c 13.2743 _cell_angle_alpha 90.0 _cell_angle_beta 48.6935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387680970 0.717893620 0.754734160 C2 C 0.299498530 0.767007350 0.762309410 C3 C 0.237585560 0.825610040 0.847886520 C4 C 0.161135820 0.863679430 0.839334870 C5 C 0.026360610 0.942900140 0.864671380 C6 C 0.338623110 0.641306660 0.778320220 C7 C 0.309598220 0.594189290 0.877377800 C8 C 0.266058110 0.526514050 0.882296410 C9 C 0.192036970 0.410581480 0.932479570 C10 C 0.507282200 0.720376780 0.609007680 C11 C 0.620062060 0.739773400 0.565697590 C12 C 0.718357320 0.738634400 0.428215760 C13 C 0.906104220 0.745504440 0.215585750 C14 C 0.361864260 0.681344590 0.587224070 C15 C 0.285451840 0.747120920 0.671166850 C16 C 0.209012490 0.785158520 0.662490570 C17 C 0.147056490 0.843746810 0.747980380 C18 C 0.324576140 0.621420070 0.687177250 C19 C 0.281024700 0.553737450 0.691979970 C20 C 0.251978440 0.506581270 0.790942040 C21 C 0.493235330 0.700490270 0.517864520 C22 C 0.591488570 0.699321650 0.380300960 C23 C 0.704278100 0.718701810 0.336861410 H1 H 0.398588240 0.733341670 0.825530780 H2 H 0.248447110 0.840969330 0.918265520 H3 H 0.320450620 0.609550310 0.947763680 H4 H 0.630903650 0.755136190 0.636091760 H5 H 0.076221270 0.951250050 0.980785150 H6 H 0.227910510 0.463908620 1.042854720 H7 H 0.881620780 0.770545370 0.386547600 H8 H 0.350950110 0.665899380 0.516432050 H9 H 0.198176850 0.769801310 0.592089400 H10 H 0.270180080 0.538381920 0.621585570 H11 H 0.580633200 0.683967480 0.309914810 H12 H 0.035385120 0.893437340 0.715820070 H13 H 0.187076620 0.406094830 0.777888050 H14 H 0.840785080 0.712731080 0.121582530 O1 O -0.044178920 0.992152230 0.903887170 O2 O 0.155068970 0.352058650 0.985400790 O3 O 1.013667720 0.754814150 0.123387160 N1 N 0.087422740 0.923521810 0.908185270 N2 N 0.229294030 0.467673070 0.966256530 N3 N 0.840768430 0.754473350 0.352362740 N4 N 0.065429780 0.892385440 0.765482170 N5 N 0.207300250 0.436536780 0.823553990 N6 N 0.818774950 0.723337140 0.209659770 #END data_T2_01272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.6273 _cell_length_b 24.3705 _cell_length_c 13.205 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167998790 0.067714100 0.321028390 C2 C 0.188462400 0.016299380 0.342271900 C3 C 0.206900980 -0.012811650 0.271534520 C4 C 0.223889650 -0.058706120 0.306073220 C5 C 0.255872960 -0.136091630 0.323848960 C6 C 0.132963620 0.054500850 0.355752160 C7 C 0.104723970 0.057511670 0.296347930 C8 C 0.075024660 0.043752140 0.342227490 C9 C 0.020845650 0.025680420 0.380934950 C10 C 0.180806310 0.111942800 0.393164090 C11 C 0.192807320 0.163243620 0.365214410 C12 C 0.203360910 0.197783300 0.442554110 C13 C 0.223474020 0.268850530 0.539323860 C14 C 0.165415090 0.037875230 0.508350720 C15 C 0.187056580 0.000064110 0.444194230 C16 C 0.204041390 -0.045836460 0.478858040 C17 C 0.222480590 -0.074979130 0.408232500 C18 C 0.131557760 0.038265410 0.457675100 C19 C 0.101864410 0.024486430 0.503673590 C20 C 0.073615520 0.027478980 0.444386920 C21 C 0.179400510 0.095707360 0.495087110 C22 C 0.189947700 0.130218530 0.572538880 C23 C 0.201951850 0.181510360 0.544713180 H1 H 0.169091190 0.080323050 0.241860080 H2 H 0.207987970 -0.000267610 0.192822130 H3 H 0.105811150 0.070051560 0.217633310 H4 H 0.193894590 0.175778660 0.286497090 H5 H 0.250382360 -0.096530870 0.183373590 H6 H 0.035213970 0.051577380 0.235638840 H7 H 0.220725870 0.274189330 0.380639260 H8 H 0.164323550 0.025262870 0.587517290 H9 H 0.202957120 -0.058369940 0.557576510 H10 H 0.100780280 0.011948870 0.582389870 H11 H 0.188863490 0.117676200 0.651252640 H12 H 0.246295490 -0.143729400 0.479677170 H13 H 0.031126770 0.004379960 0.531943160 H14 H 0.216638320 0.226991230 0.676943240 O1 O 0.273924330 -0.174333140 0.305457590 O2 O -0.008685470 0.020203660 0.374108120 O3 O 0.234975580 0.312585610 0.564554510 N1 N 0.244166270 -0.096241540 0.257111570 N2 N 0.042901340 0.042289150 0.305995810 N3 N 0.216415910 0.250522570 0.441628520 N4 N 0.241965190 -0.121661250 0.416692590 N5 N 0.040700250 0.016869070 0.465576700 N6 N 0.214214900 0.225102580 0.601209630 #END data_T2_01273 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 22.7353 _cell_length_b 7.4936 _cell_length_c 26.8242 _cell_angle_alpha 90.0 _cell_angle_beta 148.307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683997580 0.976484590 0.245920250 C2 C 0.572222490 0.894063630 0.149671750 C3 C 0.494034890 0.971010920 0.061381970 C4 C 0.397058090 0.874153660 -0.018194080 C5 C 0.226262140 0.771291590 -0.168871090 C6 C 0.682730840 0.982986340 0.302001560 C7 C 0.697471330 1.134729920 0.341819960 C8 C 0.693455470 1.112676850 0.390388270 C9 C 0.694236440 1.147863180 0.476212560 C10 C 0.774222550 0.840916950 0.296719420 C11 C 0.865866250 0.873182250 0.332060870 C12 C 0.938765490 0.731620200 0.376142880 C13 C 1.081496080 0.546238720 0.453682130 C14 C 0.650616520 0.667238010 0.261462850 C15 C 0.554060030 0.725802220 0.158128670 C16 C 0.457089760 0.628744810 0.078584210 C17 C 0.378853390 0.705501020 -0.009717560 C18 C 0.664568130 0.814723960 0.310458480 C19 C 0.660525610 0.792460160 0.359022190 C20 C 0.675250540 0.944024100 0.398864810 C21 C 0.756059860 0.672654310 0.305176300 C22 C 0.828920700 0.530914590 0.349263070 C23 C 0.920560920 0.562967900 0.384619460 H1 H 0.698101450 1.107180790 0.239348320 H2 H 0.508072370 1.100954090 0.054855910 H3 H 0.711500120 1.264675690 0.335287780 H4 H 0.879884950 1.003131470 0.325521730 H5 H 0.289932080 1.020143990 -0.145457190 H6 H 0.718375320 1.364892980 0.445126740 H7 H 1.072887090 0.814101060 0.424475810 H8 H 0.636505160 0.536542480 0.268028530 H9 H 0.443072570 0.498788330 0.085120170 H10 H 0.646499900 0.662506280 0.365552170 H11 H 0.814885200 0.400964200 0.355786550 H12 H 0.237130710 0.530982500 -0.120872000 H13 H 0.665576460 0.875731140 0.469714130 H14 H 1.020087020 0.324940290 0.449062870 O1 O 0.136969710 0.761055170 -0.254420420 O2 O 0.699715050 1.213856040 0.521282130 O3 O 1.165332270 0.490423530 0.494146540 N1 N 0.303849840 0.910272400 -0.114783750 N2 N 0.704593460 1.232749930 0.437628480 N3 N 1.036215840 0.717565650 0.418338300 N4 N 0.275412710 0.646823410 -0.101542690 N5 N 0.676155580 0.969301110 0.450869080 N6 N 1.007778120 0.454116340 0.431578910 #END data_T2_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 18.9407 _cell_length_b 9.9856 _cell_length_c 13.754 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.952812850 0.375771290 0.585897620 C2 C 0.915565300 0.346185460 0.489581400 C3 C 0.884240440 0.440354140 0.428718410 C4 C 0.852927950 0.393082130 0.343903690 C5 C 0.795116180 0.367587800 0.197830310 C6 C 0.915539080 0.290582760 0.662770860 C7 C 0.884182040 0.337987940 0.747566220 C8 C 0.852845590 0.243938840 0.808444500 C9 C 0.795000260 0.132119090 0.931253020 C10 C 1.027375810 0.318447400 0.576212820 C11 C 1.090054700 0.389294290 0.588186750 C12 C 1.152775810 0.318696540 0.576217760 C13 C 1.268521810 0.250159720 0.564574280 C14 C 0.952859570 0.124107100 0.543308340 C15 C 0.915590820 0.209254680 0.466408660 C16 C 0.884292250 0.161818770 0.381581760 C17 C 0.852953560 0.255833030 0.320677020 C18 C 0.915564490 0.153651100 0.639597990 C19 C 0.884233780 0.059449700 0.700428890 C20 C 0.852870990 0.106689410 0.785217910 C21 C 1.027401300 0.181515680 0.553039820 C22 C 1.090106340 0.110757560 0.541049870 C23 C 1.152801460 0.181447730 0.552991160 H1 H 0.952791320 0.482132030 0.603894610 H2 H 0.884228500 0.546106830 0.446615330 H3 H 0.884165110 0.443741710 0.765459750 H4 H 1.090031850 0.495049300 0.606076690 H5 H 0.808407660 0.556686010 0.262505190 H6 H 0.808308110 0.341112440 0.933960160 H7 H 1.241809190 0.449185410 0.598243740 H8 H 0.952877620 0.017747830 0.525306740 H9 H 0.884319560 0.056066030 0.363685030 H10 H 0.884256190 -0.046301990 0.682528900 H11 H 1.090122790 0.005006760 0.523146760 H12 H 0.808481720 0.158607540 0.195138230 H13 H 0.808383300 -0.056966760 0.866594840 H14 H 1.241883250 0.051105980 0.530878840 O1 O 0.763183710 0.391405660 0.123576910 O2 O 0.763060610 0.108262120 1.005493950 O3 O 1.332433370 0.250213010 0.564540750 N1 N 0.817762200 0.457884340 0.268658940 N2 N 0.817660080 0.256241850 0.896721650 N3 N 1.223148400 0.357321750 0.582729090 N4 N 0.817802250 0.243490220 0.232377030 N5 N 0.817699660 0.041847700 0.860439520 N6 N 1.223188190 0.142927460 0.546446790 #END data_T2_01275 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 23.3347 _cell_length_b 12.0785 _cell_length_c 21.4888 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837309530 0.987958880 0.459981930 C2 C 0.890579040 0.992216490 0.418563360 C3 C 0.936304750 0.918288560 0.420166670 C4 C 0.980929240 0.936429560 0.378463790 C5 C 1.063778800 0.929725080 0.320411350 C6 C 0.834091150 1.100173360 0.492797070 C7 C 0.832315510 1.117046360 0.556837200 C8 C 0.829421590 1.226007040 0.577582510 C9 C 0.824567060 1.386905280 0.634777510 C10 C 0.785895530 0.983503070 0.415890760 C11 C 0.743608710 0.902251190 0.415247970 C12 C 0.700197320 0.913057800 0.371291890 C13 C 0.620566260 0.892800830 0.309072170 C14 C 0.835324690 1.151773410 0.382932700 C15 C 0.889498970 1.081348160 0.376640810 C16 C 0.934107900 1.099594170 0.334890580 C17 C 0.979846670 1.025768380 0.336443750 C18 C 0.833011140 1.189305680 0.450874310 C19 C 0.830118740 1.298353800 0.471560160 C20 C 0.828339120 1.315346260 0.535562500 C21 C 0.784815520 1.072635330 0.373967880 C22 C 0.741411960 1.083557780 0.329971520 C23 C 0.699114710 1.002396420 0.329271920 H1 H 0.838150370 0.918726030 0.492544620 H2 H 0.937133440 0.849447300 0.452541220 H3 H 0.833148720 1.048205800 0.589212080 H4 H 0.744447150 0.833411640 0.447623450 H5 H 1.046127640 0.812006210 0.389886590 H6 H 0.827122700 1.230554930 0.677689260 H7 H 0.640372520 0.778193220 0.379499320 H8 H 0.834487730 1.221005340 0.350369280 H9 H 0.933268640 1.168426910 0.302510630 H10 H 0.829283900 1.367187250 0.439180550 H11 H 0.740582200 1.152392710 0.297592670 H12 H 1.042987910 1.071125390 0.268011300 H13 H 0.823981650 1.489674660 0.555814230 H14 H 0.637232110 1.037313910 0.257624850 O1 O 1.109829900 0.901354650 0.299955160 O2 O 0.822174390 1.451089910 0.677964470 O3 O 0.576895840 0.856936280 0.286307510 N1 N 1.031942680 0.880074310 0.367742860 N2 N 0.827096910 1.271579830 0.636949690 N3 N 0.652404740 0.848468160 0.358041610 N4 N 1.030251590 1.019628730 0.302104180 N5 N 0.825406190 1.411134430 0.571311030 N6 N 0.650713930 0.988022700 0.292402760 #END data_T2_01276 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 27.7695 _cell_length_b 27.7695 _cell_length_c 12.0418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.094605100 0.426993950 0.299955260 C2 C -0.044821130 0.450188440 0.290193650 C3 C -0.028886490 0.490459870 0.348358680 C4 C 0.017870070 0.506055730 0.327687200 C5 C 0.090706720 0.545621320 0.323939620 C6 C -0.115635310 0.426430280 0.182552090 C7 C -0.159257400 0.446726120 0.150178440 C8 C -0.172071780 0.442336470 0.038952150 C9 C -0.209176570 0.445012630 -0.131906510 C10 C -0.085864610 0.374322660 0.331211550 C11 C -0.104437800 0.350810160 0.423860300 C12 C -0.092194000 0.302603590 0.437691670 C13 C -0.083049180 0.224412580 0.497641100 C14 C -0.039777790 0.383072620 0.159691420 C15 C -0.014989600 0.426290720 0.213875970 C16 C 0.031794920 0.441848830 0.193118400 C17 C 0.047770990 0.482102460 0.251192150 C18 C -0.085803580 0.402532480 0.106233820 C19 C -0.098575270 0.398114650 -0.005063440 C20 C -0.142170840 0.418383250 -0.037543310 C21 C -0.056032830 0.350424800 0.254893370 C22 C -0.043756080 0.302198980 0.268619100 C23 C -0.062293150 0.278650350 0.361196810 H1 H -0.117775530 0.445557620 0.359234430 H2 H -0.051926220 0.508911770 0.407305820 H3 H -0.182295480 0.465181340 0.209123430 H4 H -0.127474120 0.369269300 0.482802560 H5 H 0.034002160 0.568478180 0.426921840 H6 H -0.240543990 0.476366270 0.009596340 H7 H -0.125064930 0.274414430 0.585953990 H8 H -0.016605310 0.364511570 0.100412160 H9 H 0.054833780 0.423388100 0.134184190 H10 H -0.075534820 0.379657160 -0.063999770 H11 H -0.020714040 0.283745330 0.209679580 H12 H 0.120727100 0.499004010 0.205054820 H13 H -0.153819750 0.406891210 -0.212270870 H14 H -0.038340780 0.204939920 0.364085500 O1 O 0.122673450 0.574084550 0.342991770 O2 O -0.237927310 0.453096510 -0.205134640 O3 O -0.086248260 0.187849090 0.551878740 N1 N 0.044670050 0.544128750 0.370173100 N2 N -0.212133300 0.457974630 -0.020190830 N3 N -0.104128730 0.269068790 0.518904210 N4 N 0.091377680 0.506711780 0.250681720 N5 N -0.165425550 0.420557930 -0.139682510 N6 N -0.057420880 0.231651970 0.399412680 #END data_T2_01277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6043 _cell_length_b 12.3154 _cell_length_c 19.7989 _cell_angle_alpha 90.0 _cell_angle_beta 86.7571 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379137100 0.295942990 0.640937810 C2 C 0.537871320 0.308148050 0.635345630 C3 C 0.614330130 0.368220770 0.586622280 C4 C 0.758569540 0.369143440 0.590209260 C5 C 0.995197520 0.396654810 0.573980360 C6 C 0.349898210 0.173920060 0.638938820 C7 C 0.268275140 0.121094130 0.593230580 C8 C 0.254387540 0.009096830 0.599839760 C9 C 0.199174560 -0.171779190 0.589194410 C10 C 0.332069160 0.333802550 0.712194070 C11 C 0.235499190 0.415442010 0.728080650 C12 C 0.206670780 0.437948790 0.796298150 C13 C 0.123889930 0.505316040 0.899356320 C14 C 0.499681180 0.190701460 0.734027120 C15 C 0.603459230 0.250886020 0.685995670 C16 C 0.747745000 0.251742230 0.689651160 C17 C 0.824309980 0.311748350 0.640977070 C18 C 0.415486640 0.116657550 0.689589120 C19 C 0.401691680 0.004614450 0.696260490 C20 C 0.320128180 -0.048298640 0.650607570 C21 C 0.397657670 0.276540150 0.762844470 C22 C 0.368914900 0.298962760 0.831109920 C23 C 0.272411000 0.380553840 0.847065900 H1 H 0.328196330 0.340421210 0.601594540 H2 H 0.563667790 0.412450860 0.547510020 H3 H 0.217621460 0.165322700 0.554114910 H4 H 0.184855320 0.459668490 0.688960880 H5 H 0.852895980 0.466934520 0.509948390 H6 H 0.124123320 -0.053466300 0.523881360 H7 H 0.055232140 0.566424750 0.807828940 H8 H 0.550630420 0.146223920 0.773367960 H9 H 0.798391750 0.207524760 0.728773740 H10 H 0.452346860 -0.039604560 0.735379710 H11 H 0.419579450 0.254741160 0.870225110 H12 H 1.043570420 0.300465190 0.657195700 H13 H 0.314794930 -0.219936060 0.671129540 H14 H 0.245904450 0.399953670 0.955076410 O1 O 1.107719280 0.427695400 0.551000550 O2 O 0.150511180 -0.255814550 0.569305910 O3 O 0.060042240 0.558378890 0.942250380 N1 N 0.864002240 0.419463750 0.550639670 N2 N 0.182335000 -0.067314150 0.563666250 N3 N 0.117863040 0.512496570 0.829265740 N4 N 0.966694020 0.329808020 0.629943110 N5 N 0.285027520 -0.156970120 0.642969420 N6 N 0.220555570 0.422840790 0.908569120 #END data_T2_01278 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 24.0928 _cell_length_b 47.573 _cell_length_c 7.1032 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749826570 0.142036240 0.318362910 C2 C 0.749853430 0.112354100 0.401169440 C3 C 0.749893550 0.087394060 0.298967260 C4 C 0.749928520 0.062427300 0.400937810 C5 C 0.749983370 0.016349280 0.499994240 C6 C 0.699059520 0.156869540 0.401169980 C7 C 0.656373320 0.169346500 0.298967850 C8 C 0.613677320 0.181827380 0.400941820 C9 C 0.534877930 0.204862370 0.499999860 C10 C 0.800574280 0.156885960 0.401170040 C11 C 0.843256830 0.169366330 0.298969070 C12 C 0.885951920 0.181848210 0.400942380 C13 C 0.964750960 0.204883530 0.499999930 C14 C 0.749826520 0.142035960 0.681633440 C15 C 0.749853440 0.112354000 0.598825310 C16 C 0.749893540 0.087393780 0.701025620 C17 C 0.749928560 0.062427190 0.599053200 C18 C 0.699059450 0.156869420 0.598827120 C19 C 0.656373350 0.169346170 0.701030430 C20 C 0.613677170 0.181827260 0.599057640 C21 C 0.800574300 0.156885840 0.598827310 C22 C 0.843256720 0.169366020 0.701029410 C23 C 0.885952000 0.181848120 0.599057330 H1 H 0.749826060 0.142035380 0.164835090 H2 H 0.749898700 0.087395790 0.146315940 H3 H 0.656376090 0.169346360 0.146316520 H4 H 0.843256600 0.169364090 0.146317600 H5 H 0.749971160 0.026970010 0.212686770 H6 H 0.553044710 0.199556720 0.212691760 H7 H 0.946594540 0.199568860 0.212692230 H8 H 0.749826020 0.142034930 0.835161270 H9 H 0.749898810 0.087395170 0.853676930 H10 H 0.656376220 0.169345730 0.853681750 H11 H 0.843256440 0.169363600 0.853680860 H12 H 0.749971180 0.026969630 0.787302390 H13 H 0.553045010 0.199556990 0.787307650 H14 H 0.946593960 0.199569020 0.787308270 O1 O 0.750013810 -0.009096500 0.499993720 O2 O 0.491367560 0.217587640 0.500000530 O3 O 1.008271220 0.217600070 0.500000640 N1 N 0.749967080 0.034406370 0.345258820 N2 N 0.565760710 0.195838010 0.345263730 N3 N 0.933870640 0.195857050 0.345263910 N4 N 0.749967180 0.034406220 0.654730960 N5 N 0.565760550 0.195837720 0.654736010 N6 N 0.933870680 0.195856760 0.654736480 #END data_T2_01279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.3701 _cell_length_b 18.2668 _cell_length_c 21.1863 _cell_angle_alpha 90.0 _cell_angle_beta 119.0832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073659660 0.265955930 0.165928790 C2 C 0.210299840 0.251672200 0.246790170 C3 C 0.141085890 0.229950110 0.294432430 C4 C 0.290653140 0.219742110 0.366272460 C5 C 0.471175700 0.195888880 0.488304300 C6 C 0.121136230 0.344271480 0.152852700 C7 C -0.023066920 0.400436000 0.121496790 C8 C 0.051495960 0.468127480 0.114314730 C9 C 0.093589440 0.588032290 0.090501210 C10 C 0.155728060 0.215921860 0.127560240 C11 C 0.040632890 0.164144300 0.074959710 C12 C 0.144313310 0.123863770 0.046533000 C13 C 0.240149530 0.044493820 -0.016486020 C14 C 0.462906230 0.286438100 0.208951980 C15 C 0.422089210 0.262816570 0.270199000 C16 C 0.571893810 0.252619200 0.342049270 C17 C 0.502934920 0.230912330 0.389735720 C18 C 0.332926960 0.355416010 0.176261730 C19 C 0.407745620 0.423105280 0.169114270 C20 C 0.263778150 0.479297930 0.137778100 C21 C 0.367519000 0.227066280 0.150969290 C22 C 0.471442940 0.186813610 0.122576910 C23 C 0.356594610 0.135033950 0.069996180 H1 H -0.090844940 0.257299670 0.147748490 H2 H -0.022481760 0.221337750 0.276348340 H3 H -0.186632390 0.391825480 0.103417750 H4 H -0.122930330 0.155536190 0.056886460 H5 H 0.146179610 0.186474430 0.428854410 H6 H -0.199504680 0.545480350 0.064657910 H7 H -0.065316460 0.047864930 -0.033271840 H8 H 0.627413510 0.295094460 0.227137030 H9 H 0.735460000 0.261220390 0.360123320 H10 H 0.571313940 0.431708300 0.187193260 H11 H 0.635013520 0.195419360 0.140661440 H12 H 0.761883630 0.218872730 0.496907650 H13 H 0.416198680 0.577878730 0.132709540 H14 H 0.550386930 0.080264380 0.034780310 O1 O 0.512251940 0.179631880 0.549215700 O2 O 0.058215300 0.651159690 0.070859840 O3 O 0.234468460 -0.002430020 -0.057756520 N1 N 0.276228400 0.198694160 0.426752870 N2 N -0.047115260 0.534506260 0.086098110 N3 N 0.078386060 0.069062620 -0.005519660 N4 N 0.607829580 0.216142930 0.463404340 N5 N 0.284486210 0.551955230 0.122750000 N6 N 0.409987890 0.086511410 0.031132190 #END data_T2_01280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.2085 _cell_length_b 16.1901 _cell_length_c 16.5728 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071802130 0.706047940 0.077926640 C2 C 0.073137150 0.799514080 0.091337380 C3 C 0.077812330 0.839265010 0.165601250 C4 C 0.078286700 0.925188890 0.165033380 C5 C 0.080981550 1.063617110 0.196660930 C6 C 0.005075820 0.687896690 0.030768110 C7 C -0.047499340 0.633778610 0.054094950 C8 C -0.104282290 0.625807470 0.002573570 C9 C -0.207248850 0.590942810 -0.059837410 C10 C 0.132098590 0.686889520 0.020610540 C11 C 0.186344160 0.631950930 0.035410330 C12 C 0.236410190 0.623164740 -0.024636120 C13 C 0.330645000 0.586799750 -0.102779050 C14 C 0.064338140 0.788170760 -0.055234510 C15 C 0.069076010 0.844197060 0.018884170 C16 C 0.069551440 0.930156330 0.018221900 C17 C 0.074216180 0.969975780 0.092411760 C18 C 0.001014560 0.732580010 -0.041685530 C19 C -0.055760300 0.724671030 -0.093285870 C20 C -0.108353040 0.670594490 -0.070048180 C21 C 0.128037450 0.731572900 -0.051843140 C22 C 0.178083090 0.722842800 -0.111969680 C23 C 0.232339700 0.667951480 -0.097257610 H1 H 0.074956060 0.671343080 0.134205580 H2 H 0.080955070 0.804751740 0.221554530 H3 H -0.044359420 0.599270050 0.110051210 H4 H 0.189480560 0.597447700 0.091370050 H5 H 0.085795010 0.971921960 0.286317880 H6 H -0.178076980 0.539181100 0.051489060 H7 H 0.314366900 0.535406400 0.012186400 H8 H 0.061183150 0.822880350 -0.111510590 H9 H 0.066421420 0.964661650 -0.037737000 H10 H -0.058893120 0.759180950 -0.149241850 H11 H 0.174946530 0.757357780 -0.167922470 H12 H 0.073988700 1.101822420 0.075685560 H13 H -0.189883020 0.669079970 -0.159144350 H14 H 0.302559760 0.665305600 -0.198446810 O1 O 0.083593850 1.127695380 0.234178650 O2 O -0.262980310 0.559311560 -0.074258200 O3 O 0.383814990 0.554362480 -0.125874480 N1 N 0.082313700 0.983165090 0.226757100 N2 N -0.164513290 0.578394370 0.007107080 N3 N 0.296097220 0.574844270 -0.029666210 N4 N 0.075955240 1.053125780 0.113316270 N5 N -0.170872040 0.648355450 -0.106333570 N6 N 0.289738690 0.644805390 -0.143106990 #END data_T2_01281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4675 _cell_length_b 9.8114 _cell_length_c 32.0732 _cell_angle_alpha 90.0 _cell_angle_beta 125.3696 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771294570 0.107438400 0.876523240 C2 C 0.784171160 0.139593300 0.832931500 C3 C 0.881484710 0.219568280 0.836580480 C4 C 0.876070710 0.236627590 0.792336450 C5 C 0.910916800 0.295609030 0.731584990 C6 C 0.633551870 0.154165850 0.858339110 C7 C 0.604183970 0.246414650 0.883353760 C8 C 0.472060930 0.275735310 0.860482250 C9 C 0.273069520 0.357328430 0.839178910 C10 C 0.771172200 -0.048039720 0.880037130 C11 C 0.857554540 -0.125815610 0.923289950 C12 C 0.841217400 -0.266558980 0.918659890 C13 C 0.855923680 -0.498834390 0.931021650 C14 C 0.588509340 -0.004544050 0.791321940 C15 C 0.684717480 0.078663360 0.786573440 C16 C 0.679182810 0.095628850 0.742281940 C17 C 0.776385890 0.175555950 0.745870600 C18 C 0.534097480 0.093235720 0.811980720 C19 C 0.401880060 0.122474020 0.789054170 C20 C 0.372375680 0.214663920 0.814016260 C21 C 0.671717870 -0.108970040 0.833678710 C22 C 0.655251560 -0.249755360 0.828990890 C23 C 0.741532810 -0.327630550 0.872194150 H1 H 0.848545540 0.154768120 0.912530690 H2 H 0.958297610 0.266611490 0.872385660 H3 H 0.680997020 0.293466250 0.919156910 H4 H 0.934367500 -0.078753920 0.959090780 H5 H 1.035960840 0.363541440 0.807617750 H6 H 0.452009800 0.420034670 0.906123000 H7 H 0.985627290 -0.363770600 0.990199270 H8 H 0.511260450 -0.051868070 0.755312750 H9 H 0.602378330 0.048558860 0.706481510 H10 H 0.325075680 0.075412300 0.753251760 H11 H 0.578446480 -0.296807000 0.793186160 H12 H 0.746834100 0.186409060 0.672847740 H13 H 0.162882070 0.242900390 0.771353510 H14 H 0.696498490 -0.540902920 0.855429460 O1 O 0.957684700 0.345043070 0.710866000 O2 O 0.190703060 0.419230220 0.840249220 O3 O 0.891583750 -0.610243100 0.950675510 N1 N 0.955593970 0.308217990 0.782580510 N2 N 0.409375130 0.361076030 0.874717100 N3 N 0.908484490 -0.372077300 0.953364820 N4 N 0.799878290 0.212819120 0.709997130 N5 N 0.253659310 0.265677870 0.802133530 N6 N 0.752768750 -0.467475900 0.880781240 #END data_T2_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 7.4128 _cell_length_b 27.2016 _cell_length_c 13.824 _cell_angle_alpha 90.0 _cell_angle_beta 88.9871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880260690 0.388423470 0.365479700 C2 C 1.004750070 0.412061920 0.289293120 C3 C 0.961557430 0.451607110 0.230164440 C4 C 1.094100310 0.467800050 0.165171220 C5 C 1.261987440 0.507877030 0.047760090 C6 C 0.868852180 0.333915320 0.339067990 C7 C 0.711360360 0.307734960 0.321788410 C8 C 0.729582730 0.258187460 0.298665060 C9 C 0.686487640 0.176940490 0.258540310 C10 C 0.980999420 0.390877670 0.460981640 C11 C 0.917837350 0.412611240 0.546199290 C12 C 1.030416910 0.410993090 0.625594120 C13 C 1.161471450 0.418206500 0.774673790 C14 C 1.192923940 0.346866460 0.355085350 C15 C 1.174870420 0.389450660 0.283637710 C16 C 1.307604970 0.405612890 0.218660390 C17 C 1.264616200 0.445136270 0.159502670 C18 C 1.038973550 0.311303900 0.333412400 C19 C 1.057411660 0.261740330 0.310284090 C20 C 0.900098820 0.235523530 0.292996270 C21 C 1.151121030 0.368266300 0.455326120 C22 C 1.263886530 0.366616760 0.534694970 C23 C 1.200932440 0.388329360 0.619925660 H1 H 0.748122000 0.405987360 0.369869590 H2 H 0.830174780 0.469071030 0.234542480 H3 H 0.579978400 0.325199610 0.326158940 H4 H 0.786455740 0.430076570 0.550561000 H5 H 0.995659810 0.528895120 0.082390210 H6 H 0.468787150 0.225920880 0.275369990 H7 H 0.903649310 0.446808520 0.747873490 H8 H 1.325064860 0.329304100 0.350689570 H9 H 1.438993560 0.388151350 0.214302590 H10 H 1.188800860 0.244279480 0.305918920 H11 H 1.395275930 0.349156350 0.530321070 H12 H 1.490225610 0.463160880 0.065948830 H13 H 0.963352340 0.160186040 0.258930570 H14 H 1.398213820 0.381073290 0.731432710 O1 O 1.307618300 0.536266760 -0.015512850 O2 O 0.615604930 0.138328900 0.237964940 O3 O 1.186775670 0.428455300 0.858560660 N1 N 1.096432900 0.505435180 0.097094050 N2 N 0.603605610 0.222038930 0.277590840 N3 N 1.010343370 0.428639400 0.719569860 N4 N 1.362792430 0.470032540 0.088239380 N5 N 0.869965240 0.186636280 0.268735530 N6 N 1.276703430 0.393236810 0.710714760 #END data_T2_01283 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 22.5577 _cell_length_b 24.756 _cell_length_c 15.2706 _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 0.209121810 0.619656020 0.633437970 C2 C 0.268666850 0.594548790 0.608124620 C3 C 0.319481750 0.593570860 0.659792030 C4 C 0.369422760 0.568651910 0.624788610 C5 C 0.461983770 0.533122900 0.598019520 C6 C 0.194510520 0.660710460 0.561750570 C7 C 0.182963590 0.715381630 0.574412350 C8 C 0.170522720 0.746120850 0.500395420 C9 C 0.147949340 0.813306420 0.401631420 C10 C 0.163102230 0.574572330 0.624990300 C11 C 0.125163530 0.556800210 0.690836450 C12 C 0.086328820 0.515076110 0.670019420 C13 C 0.015045890 0.448522020 0.669441650 C14 C 0.207540540 0.577057710 0.479232320 C15 C 0.267806360 0.571371000 0.524221180 C16 C 0.317731550 0.546424120 0.489121270 C17 C 0.368560280 0.545420200 0.540690130 C18 C 0.193650080 0.637532580 0.477846540 C19 C 0.181213480 0.668234360 0.403739810 C20 C 0.169660320 0.722889230 0.416296670 C21 C 0.162241780 0.551394360 0.541086280 C22 C 0.123413420 0.509653320 0.520164800 C23 C 0.085466310 0.491844440 0.585921130 H1 H 0.209792220 0.637659160 0.698609370 H2 H 0.320141390 0.611467730 0.724594040 H3 H 0.183627730 0.733279590 0.639213490 H4 H 0.125832830 0.574699620 0.755636490 H5 H 0.441800480 0.572324970 0.716457850 H6 H 0.154295180 0.828832340 0.536665240 H7 H 0.032636320 0.494867530 0.781848390 H8 H 0.206874230 0.559054460 0.414060900 H9 H 0.317062430 0.528520020 0.424324700 H10 H 0.180548770 0.650331330 0.338942380 H11 H 0.122753670 0.491751920 0.455365990 H12 H 0.439299080 0.504943570 0.472537850 H13 H 0.151792390 0.761451020 0.292745070 H14 H 0.030134020 0.427486890 0.537927650 O1 O 0.513337090 0.519917120 0.606457750 O2 O 0.135710880 0.856820990 0.370313230 O3 O -0.024073480 0.418176850 0.692347700 N1 N 0.426214020 0.560634410 0.657719020 N2 N 0.157294040 0.800569450 0.489542030 N3 N 0.043483950 0.488196840 0.718873600 N4 N 0.424866730 0.524344600 0.526350470 N5 N 0.155947100 0.764279760 0.358173310 N6 N 0.042136950 0.451906970 0.587504870 #END data_T2_01284 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 20.9241 _cell_length_b 20.9241 _cell_length_c 26.5762 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.454163760 0.341734340 0.144147340 C2 C 0.525714640 0.349879220 0.154063450 C3 C 0.561588290 0.316101340 0.189241660 C4 C 0.626345340 0.330580850 0.192524670 C5 C 0.733252520 0.336244100 0.212518250 C6 C 0.424227480 0.407786810 0.151427420 C7 C 0.374749370 0.422715890 0.184394550 C8 C 0.354132570 0.485910980 0.185460670 C9 C 0.303476190 0.581474390 0.201357480 C10 C 0.447676990 0.326245070 0.088128120 C11 C 0.417939870 0.272597960 0.067871600 C12 C 0.417073820 0.267197560 0.015702260 C13 C 0.402872730 0.236160210 -0.066651590 C14 C 0.505532510 0.427592580 0.087383760 C15 C 0.553664330 0.396594760 0.123178270 C16 C 0.618441840 0.411126960 0.126417140 C17 C 0.654360040 0.377404970 0.161567670 C18 C 0.452177380 0.454502720 0.120542110 C19 C 0.431603630 0.517742480 0.121569410 C20 C 0.382147310 0.532735350 0.154503710 C21 C 0.475626950 0.372960930 0.057242730 C22 C 0.474793740 0.367624130 0.005046870 C23 C 0.445088440 0.314021560 -0.015254710 H1 H 0.432455780 0.305448410 0.168138210 H2 H 0.540000360 0.280019010 0.213090050 H3 H 0.353164630 0.386634760 0.208245860 H4 H 0.396358680 0.236518390 0.091726430 H5 H 0.671212990 0.272430120 0.249235910 H6 H 0.277747350 0.496937470 0.239014350 H7 H 0.368759750 0.180798790 -0.006343110 H8 H 0.527244040 0.463878600 0.063394950 H9 H 0.640025910 0.447202130 0.102559850 H10 H 0.453190810 0.553818850 0.097715000 H11 H 0.496384210 0.403702300 -0.018804080 H12 H 0.752467180 0.408239270 0.159448070 H13 H 0.359000330 0.632746720 0.149225790 H14 H 0.450012780 0.316608750 -0.096131050 O1 O 0.784554920 0.326442540 0.232106980 O2 O 0.267758830 0.621316370 0.218677090 O3 O 0.387305090 0.206086070 -0.103582150 N1 N 0.674967600 0.306623820 0.222792850 N2 N 0.306931580 0.516626870 0.213237010 N3 N 0.392045220 0.220926950 -0.016265910 N4 N 0.718728810 0.379766840 0.174435500 N5 N 0.350693040 0.589770060 0.164879910 N6 N 0.435806750 0.294070060 -0.064623170 #END data_T2_01285 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 21.1908 _cell_length_b 21.1908 _cell_length_c 21.1908 _cell_angle_alpha 116.3166 _cell_angle_beta 116.3166 _cell_angle_gamma 116.3166 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.866182420 0.410705570 0.628646690 C2 C 0.817057200 0.445967970 0.629979890 C3 C 0.803244910 0.471109360 0.691641980 C4 C 0.756782360 0.501650000 0.681402590 C5 C 0.685260100 0.555636980 0.693879170 C6 C 0.772876530 0.293934690 0.500815350 C7 C 0.721891080 0.191199170 0.453836490 C8 C 0.638258700 0.093841720 0.334936350 C9 C 0.498155570 -0.088199410 0.146887250 C10 C 0.968924940 0.498801150 0.667674300 C11 C 1.082793430 0.568359500 0.761025600 C12 C 1.164055570 0.643343690 0.782495500 C13 C 1.328280930 0.779379190 0.853515620 C14 C 0.808121790 0.420317440 0.500720270 C15 C 0.785466500 0.451197810 0.560375000 C16 C 0.738985070 0.481747600 0.550056410 C17 C 0.725118240 0.506892080 0.611635940 C18 C 0.741285430 0.299164430 0.431209890 C19 C 0.657630510 0.201837610 0.312249500 C20 C 0.606594160 0.099083470 0.265169270 C21 C 0.937333970 0.504031070 0.598068950 C22 C 1.018533010 0.578997610 0.619439180 C23 C 1.132391590 0.648585800 0.712729030 H1 H 0.890718200 0.406643350 0.682711920 H2 H 0.827654680 0.467078890 0.745405230 H3 H 0.746293960 0.187165940 0.507597690 H4 H 1.107188020 0.564322590 0.814784120 H5 H 0.744016580 0.536196470 0.784139820 H6 H 0.572731010 -0.053233810 0.283369980 H7 H 1.332704020 0.741044590 0.930297270 H8 H 0.783581770 0.424379710 0.446655280 H9 H 0.714599170 0.485795620 0.496307080 H10 H 0.633237820 0.205882860 0.258498120 H11 H 0.994131820 0.583038710 0.565684610 H12 H 0.652177440 0.551400530 0.581787910 H13 H 0.480893140 -0.038029940 0.081017750 H14 H 1.240864280 0.756246790 0.727943650 O1 O 0.654506400 0.584003250 0.720033050 O2 O 0.429544600 -0.190170380 0.062307870 O3 O 1.427718550 0.853069680 0.912011150 N1 N 0.731824950 0.531424000 0.729818880 N2 N 0.571594510 -0.019925240 0.261402550 N3 N 1.282450640 0.723000800 0.866503330 N4 N 0.682363140 0.539612580 0.620837800 N5 N 0.522132020 -0.011736990 0.152421170 N6 N 1.232988450 0.731189410 0.757522130 #END data_T2_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 _cell_length_a 26.6877 _cell_length_b 12.645 _cell_length_c 8.4245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132116800 0.120942100 0.855150730 C2 C 0.104966370 0.038686270 0.956779550 C3 C 0.083347150 -0.054588580 0.901997330 C4 C 0.060294190 -0.119257760 1.013864760 C5 C 0.018362250 -0.251096530 1.147566800 C6 C 0.105226210 0.225992530 0.884323560 C7 C 0.083818350 0.290248600 0.768602430 C8 C 0.060982620 0.383148760 0.819519540 C9 C 0.019459140 0.542108900 0.840732460 C10 C 0.184432260 0.132968610 0.927110190 C11 C 0.229623310 0.118963520 0.847383300 C12 C 0.273401820 0.133574200 0.934305340 C13 C 0.354820660 0.148037980 1.021971540 C14 C 0.129583430 0.171866870 1.151649440 C15 C 0.103588020 0.066394620 1.118104750 C16 C 0.080543360 0.001773680 1.230154350 C17 C 0.058912670 -0.091485050 1.175565040 C18 C 0.103847780 0.253701090 1.045649780 C19 C 0.081014480 0.346611270 1.096762980 C20 C 0.059600960 0.410921650 0.981220100 C21 C 0.183053880 0.160677070 1.088436580 C22 C 0.226819390 0.175326060 1.175541930 C23 C 0.272020330 0.161346870 1.096005260 H1 H 0.133186190 0.099417350 0.729843360 H2 H 0.084417160 -0.075987490 0.777404780 H3 H 0.084884810 0.268846010 0.644011010 H4 H 0.230685570 0.097556980 0.722792920 H5 H 0.029871860 -0.257784700 0.900886680 H6 H 0.030880760 0.468401860 0.619977390 H7 H 0.337898570 0.107606180 0.785910840 H8 H 0.128511570 0.193386610 1.276958530 H9 H 0.079484250 0.023172880 1.354747730 H10 H 0.079951880 0.368006900 1.221357430 H11 H 0.225752570 0.196718340 1.300137450 H12 H 0.025864740 -0.177232600 1.369883630 H13 H 0.026874430 0.548955820 1.088973940 H14 H 0.333891440 0.188160620 1.254907260 O1 O -0.004412370 -0.331570850 1.176753560 O2 O -0.003081820 0.622233080 0.807796190 O3 O 0.400164170 0.148338790 1.025743270 N1 N 0.035606930 -0.215686210 1.000563150 N2 N 0.036544230 0.463571150 0.737807050 N3 N 0.323722660 0.126122290 0.893005200 N4 N 0.033448900 -0.172302980 1.253151960 N5 N 0.034385890 0.506954140 0.990396050 N6 N 0.321564450 0.169505210 1.145594490 #END data_T2_01287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.8184 _cell_length_b 8.3603 _cell_length_c 18.5571 _cell_angle_alpha 90.0 _cell_angle_beta 113.3022 _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 0.148662940 0.796481450 0.344150400 C2 C 0.179863090 0.677310870 0.342559500 C3 C 0.216980440 0.715779050 0.344307340 C4 C 0.241181910 0.589455280 0.342410980 C5 C 0.291486670 0.428256540 0.340485210 C6 C 0.111300380 0.761834890 0.271052670 C7 C 0.090754730 0.871388290 0.212651060 C8 C 0.057278630 0.816166330 0.150598640 C9 C 0.001137190 0.786195080 0.037663160 C10 C 0.139102970 0.749807560 0.414424550 C11 C 0.141950590 0.849227320 0.476591330 C12 C 0.131876960 0.783866310 0.535138900 C13 C 0.118929090 0.735179080 0.644783570 C14 C 0.125670720 0.503297980 0.337679410 C15 C 0.167352950 0.517789530 0.339038680 C16 C 0.191533240 0.391291280 0.337145500 C17 C 0.228642700 0.429563060 0.338882030 C18 C 0.098790150 0.602312510 0.267531710 C19 C 0.065307320 0.546897010 0.205489170 C20 C 0.044739360 0.656273780 0.147069430 C21 C 0.126592780 0.590285030 0.410903720 C22 C 0.116503270 0.524737910 0.469429290 C23 C 0.119337770 0.623974470 0.531609990 H1 H 0.158381090 0.920386950 0.346884450 H2 H 0.226641510 0.838981040 0.347033810 H3 H 0.100417430 0.994587290 0.215374120 H4 H 0.151615070 0.972423060 0.479310170 H5 H 0.296631300 0.678860880 0.345640790 H6 H 0.030813420 1.006558660 0.068410880 H7 H 0.138661060 0.959840310 0.624231070 H8 H 0.115954580 0.379389290 0.334943910 H9 H 0.181871200 0.268093530 0.334433770 H10 H 0.055646860 0.423696340 0.202774060 H11 H 0.106844370 0.401534010 0.466709730 H12 H 0.260262540 0.215107970 0.335405220 H13 H -0.005556070 0.542806650 0.058175700 H14 H 0.102291430 0.496088090 0.613994640 O1 O 0.322728920 0.383386010 0.340396340 O2 O -0.026407890 0.813799870 -0.023721670 O3 O 0.115247740 0.752432380 0.706314180 N1 N 0.279111370 0.584979280 0.343312050 N2 N 0.030472270 0.891497230 0.083989220 N3 N 0.131338980 0.847812610 0.603880080 N4 N 0.259524120 0.335214810 0.337799570 N5 N 0.010885120 0.641732430 0.078476400 N6 N 0.111751860 0.598047590 0.598367500 #END data_T2_01288 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 21.966 _cell_length_b 21.966 _cell_length_c 21.966 _cell_angle_alpha 110.0655 _cell_angle_beta 110.0655 _cell_angle_gamma 110.0655 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894793230 0.819006630 0.207134430 C2 C 0.886042940 0.746573830 0.206432370 C3 C 0.935800440 0.743120050 0.263077150 C4 C 0.917686770 0.671388980 0.251731580 C5 C 0.913898170 0.568807120 0.260470940 C6 C 0.893787320 0.809760620 0.134465710 C7 C 0.950064410 0.859445700 0.130581710 C8 C 0.938465770 0.840868020 0.058693690 C9 C 0.946695980 0.836387900 -0.044295920 C10 C 0.821953850 0.817625940 0.197780470 C11 C 0.817828890 0.873909270 0.247150020 C12 C 0.745814470 0.861928570 0.228532280 C13 C 0.642541650 0.869621330 0.223859790 C14 C 0.774020870 0.697543830 0.086158940 C15 C 0.820330510 0.680485870 0.140609460 C16 C 0.802132670 0.608688250 0.129184640 C17 C 0.851821560 0.605147380 0.185755680 C18 C 0.828074540 0.743672220 0.068642330 C19 C 0.816395270 0.725012400 -0.003312140 C20 C 0.872600550 0.774626240 -0.007282460 C21 C 0.756240970 0.751537480 0.131957120 C22 C 0.684160550 0.739476750 0.113256810 C23 C 0.679949360 0.795687130 0.162556510 H1 H 0.945835850 0.870338550 0.258262440 H2 H 0.986546000 0.794163240 0.313914480 H3 H 1.000812860 0.910485890 0.181419230 H4 H 0.868580820 0.924946100 0.297987630 H5 H 1.002698380 0.680881180 0.346532000 H6 H 1.032721130 0.925856120 0.067516930 H7 H 0.754271520 0.956270380 0.313020540 H8 H 0.722980160 0.646209010 0.035031990 H9 H 0.751377750 0.557650550 0.078350990 H10 H 0.765643190 0.673971790 -0.054145640 H11 H 0.633411910 0.688432850 0.062423100 H12 H 0.811662450 0.488753340 0.155174880 H13 H 0.841684490 0.733729180 -0.123840700 H14 H 0.563235550 0.764143150 0.121662410 O1 O 0.929992280 0.530448400 0.283514170 O2 O 0.969420680 0.852211350 -0.082954140 O3 O 0.603696530 0.892153490 0.239503210 N1 N 0.953916850 0.647765190 0.295651900 N2 N 0.982004800 0.876905560 0.034665660 N3 N 0.721549970 0.905365450 0.264292540 N4 N 0.851030070 0.544290500 0.192592240 N5 N 0.879118240 0.773430590 -0.068394070 N6 N 0.618663190 0.801890420 0.161232820 #END data_T2_01289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6811 _cell_length_b 18.3531 _cell_length_c 16.6618 _cell_angle_alpha 90.0 _cell_angle_beta 67.0352 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780868310 0.963311750 0.315167670 C2 C 0.743532430 1.034525250 0.366139990 C3 C 0.712139520 1.043016670 0.455498180 C4 C 0.680765070 1.112587060 0.489624390 C5 C 0.622826010 1.214320020 0.576730130 C6 C 0.699956480 0.951807020 0.268108260 C7 C 0.631898620 0.890730850 0.275025120 C8 C 0.563863470 0.890716760 0.226683870 C9 C 0.438282710 0.864026390 0.161587450 C10 C 0.899176940 0.977908190 0.244027310 C11 C 0.998640240 0.938798400 0.230718730 C12 C 1.098167120 0.960759650 0.162153190 C13 C 1.281838050 0.974629730 0.059734250 C14 C 0.780933740 1.071969360 0.216866120 C15 C 0.743568180 1.093645880 0.312653880 C16 C 0.712212100 1.163276060 0.346700490 C17 C 0.680800950 1.171845170 0.436013960 C18 C 0.699992030 1.010928060 0.214621880 C19 C 0.631971150 1.010991580 0.166226430 C20 C 0.563898990 0.949974970 0.173073380 C21 C 0.899212660 1.037029310 0.190540880 C22 C 0.998712570 1.059058400 0.121920630 C23 C 1.098203070 1.020017630 0.108542810 H1 H 0.780838380 0.917391520 0.356715050 H2 H 0.712124150 0.997356040 0.496800650 H3 H 0.631876180 0.845072500 0.316332770 H4 H 0.998609290 0.893142540 0.272032340 H5 H 0.636133540 1.111764450 0.628220600 H6 H 0.467192970 0.791066610 0.248149580 H7 H 1.239460870 0.892335670 0.154920470 H8 H 0.780959300 1.117892270 0.175323640 H9 H 0.712251830 1.208934510 0.305387870 H10 H 0.632003910 1.056652270 0.124918860 H11 H 0.998736660 1.104721400 0.080618660 H12 H 0.636237320 1.283637290 0.472728600 H13 H 0.467298110 0.962938580 0.092655800 H14 H 1.239564110 1.064207630 -0.000572840 O1 O 0.590820540 1.254138260 0.639635440 O2 O 0.368939060 0.832919310 0.140429140 O3 O 1.383261330 0.965935400 0.017987250 N1 N 0.645520410 1.139782400 0.573961390 N2 N 0.487483200 0.839810680 0.218457940 N3 N 1.209839770 0.934521410 0.131236440 N4 N 0.645576520 1.232348320 0.490217540 N5 N 0.487538630 0.932376820 0.134714470 N6 N 1.209895570 1.027087670 0.047492840 #END data_T2_01290 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 42.589 _cell_length_b 7.2579 _cell_length_c 12.8916 _cell_angle_alpha 90.0 _cell_angle_beta 136.1837 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444712050 1.230591350 0.144474840 C2 C 0.403412570 1.187487440 0.113608590 C3 C 0.383843270 1.305234600 0.139466490 C4 C 0.346245740 1.240034250 0.103719440 C5 C 0.284729960 1.199561880 0.064670320 C6 C 0.479351250 1.078657830 0.249090000 C7 C 0.523650110 1.104869590 0.388909380 C8 C 0.549934920 0.948113940 0.467136530 C9 C 0.606315470 0.738684040 0.638414420 C10 C 0.429440650 1.203040550 -0.004262570 C11 C 0.431755210 1.333861720 -0.077502190 C12 C 0.416042140 1.281747030 -0.212389800 C13 C 0.394909290 1.265444200 -0.434438430 C14 C 0.412644550 0.905084290 0.034844960 C15 C 0.385964670 1.010378690 0.053958780 C16 C 0.348351820 0.944971900 0.018130850 C17 C 0.328757230 1.062513820 0.043930860 C18 C 0.461903250 0.901547870 0.189440010 C19 C 0.488158210 0.744603180 0.267572440 C20 C 0.532446460 0.770592920 0.407348270 C21 C 0.411992570 1.025930580 -0.063912830 C22 C 0.396263610 0.973597150 -0.198838150 C23 C 0.398553670 1.104227000 -0.272178300 H1 H 0.458263780 1.368159680 0.190808480 H2 H 0.397317790 1.442021790 0.185521970 H3 H 0.537123690 1.241655780 0.434970500 H4 H 0.445227840 1.470646610 -0.031434010 H5 H 0.322254990 1.445873430 0.153484840 H6 H 0.616668660 1.023939970 0.678741730 H7 H 0.423117480 1.506197380 -0.303459270 H8 H 0.399091170 0.767516670 -0.011486530 H9 H 0.334875730 0.808194210 -0.027950010 H10 H 0.474681220 0.607824480 0.221497160 H11 H 0.382785870 0.836816530 -0.244906010 H12 H 0.271531180 0.930991540 -0.019926220 H13 H 0.565945420 0.509057490 0.505330040 H14 H 0.372394540 0.991313800 -0.476868810 O1 O 0.255587710 1.226228070 0.059614310 O2 O 0.642282110 0.672047530 0.749495930 O3 O 0.388060480 1.305467320 -0.540565600 N1 N 0.319066670 1.319295710 0.114942080 N2 N 0.594455050 0.924623500 0.606269570 N3 N 0.413424230 1.375698980 -0.312438310 N4 N 0.291748240 1.041994570 0.021547490 N5 N 0.567136550 0.647322080 0.512875500 N6 N 0.386105630 1.098397520 -0.405832920 #END data_T2_01291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.0691 _cell_length_b 14.9338 _cell_length_c 14.2397 _cell_angle_alpha 90.0 _cell_angle_beta 70.8349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849664230 0.211699920 0.001911680 C2 C 0.950122120 0.247894870 -0.029075600 C3 C 1.017840270 0.238834310 -0.122461770 C4 C 1.105482890 0.276729600 -0.135871310 C5 C 1.258550580 0.326153360 -0.195535890 C6 C 0.837949320 0.152051280 0.092524080 C7 C 0.811336110 0.062374490 0.101406560 C8 C 0.804616980 0.019641730 0.190292180 C9 C 0.783526040 -0.079728590 0.319415670 C10 C 0.785128270 0.292299450 0.039607800 C11 C 0.714127800 0.320570510 0.003968580 C12 C 0.663017030 0.395817460 0.048314990 C13 C 0.560001450 0.514192320 0.095233620 C14 C 0.885073280 0.295251020 0.144228840 C15 C 0.969388040 0.293355130 0.048359400 C16 C 1.057029960 0.331306570 0.035051200 C17 C 1.124793620 0.322295600 -0.058256330 C18 C 0.857215460 0.197511720 0.169959590 C19 C 0.850526390 0.154847760 0.258921070 C20 C 0.823927860 0.065207590 0.267907410 C21 C 0.804394420 0.337760050 0.117043290 C22 C 0.753317830 0.413043080 0.161482300 C23 C 0.682327650 0.441383370 0.125929830 H1 H 0.834702700 0.176388820 -0.058237140 H2 H 1.002953210 0.203731160 -0.182264650 H3 H 0.796456090 0.027269080 0.041600960 H4 H 0.699255870 0.285462170 -0.055840030 H5 H 1.197490530 0.253933570 -0.285396760 H6 H 0.762594970 -0.117649530 0.186046310 H7 H 0.557980170 0.426090800 -0.019208170 H8 H 0.900041170 0.330561800 0.204374180 H9 H 1.071901930 0.366422330 0.094855290 H10 H 0.865405250 0.189961280 0.318722520 H11 H 0.768204510 0.448153420 0.221281230 H12 H 1.253499780 0.386093490 -0.060281640 H13 H 0.818602060 0.014510460 0.411162790 H14 H 0.613988100 0.558249660 0.205908590 O1 O 1.337747520 0.340865510 -0.249915420 O2 O 0.766530040 -0.147180930 0.369298330 O3 O 0.497791930 0.566990690 0.099701370 N1 N 1.187265070 0.280131780 -0.217569790 N2 N 0.780483070 -0.067445460 0.223406140 N3 N 0.589071070 0.441141880 0.031436040 N4 N 1.217429920 0.351309550 -0.096328930 N5 N 0.810648520 0.003732090 0.344646870 N6 N 0.619236410 0.512319730 0.152676810 #END data_T2_01292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.9364 _cell_length_b 12.0428 _cell_length_c 13.6827 _cell_angle_alpha 90.0 _cell_angle_beta 89.7497 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164158490 0.037482030 0.560433030 C2 C 0.147331280 0.157990590 0.537728420 C3 C 0.115066280 0.229448780 0.598905330 C4 C 0.104334110 0.336442330 0.564721770 C5 C 0.075112520 0.518396000 0.543258940 C6 C 0.137856070 -0.032339900 0.477286460 C7 C 0.097613790 -0.120953330 0.487625940 C8 C 0.078909490 -0.174071730 0.402594260 C9 C 0.034983200 -0.287614010 0.287295830 C10 C 0.233508320 0.030007970 0.550262390 C11 C 0.273695860 -0.006136640 0.621975970 C12 C 0.335440200 -0.006764230 0.598336630 C13 C 0.439989210 -0.023423510 0.596344800 C14 C 0.202489080 0.100671430 0.390764940 C15 C 0.168187090 0.192371840 0.445411840 C16 C 0.157489650 0.299385080 0.411121120 C17 C 0.125238410 0.370903580 0.472190580 C18 C 0.158711910 0.002041580 0.384969240 C19 C 0.140037570 -0.051016080 0.299839790 C20 C 0.099813660 -0.139610490 0.310062770 C21 C 0.254364250 0.064389570 0.457945160 C22 C 0.316119320 0.063800060 0.434190780 C23 C 0.356344500 0.027696900 0.505805660 H1 H 0.147957620 0.010779630 0.632139440 H2 H 0.098965460 0.202893110 0.670205050 H3 H 0.081509100 -0.147503830 0.558924930 H4 H 0.257586540 -0.032681450 0.693274010 H5 H 0.053941920 0.430453220 0.671731590 H6 H 0.017208520 -0.307457990 0.437397700 H7 H 0.387986350 -0.065565040 0.720336460 H8 H 0.218687370 0.127379910 0.319058810 H9 H 0.173602960 0.325936030 0.339827210 H10 H 0.156147070 -0.024460100 0.228545150 H11 H 0.332224150 0.090361210 0.362894870 H12 H 0.114572800 0.530405080 0.403353300 H13 H 0.077840240 -0.207508250 0.169019120 H14 H 0.448617140 0.034384590 0.451957240 O1 O 0.053203510 0.609361610 0.556955880 O2 O 0.004962580 -0.359844090 0.249174730 O3 O 0.491953510 -0.042119980 0.620799670 N1 N 0.074337690 0.426932040 0.605813510 N2 N 0.039970850 -0.263289600 0.386619680 N3 N 0.386787420 -0.037060610 0.651264700 N4 N 0.106991920 0.480763240 0.461272390 N5 N 0.072624740 -0.209458000 0.242078390 N6 N 0.419441520 0.016771110 0.506723410 #END data_T2_01293 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 13.4817 _cell_length_b 16.9053 _cell_length_c 10.1122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074178920 0.359669510 0.450369010 C2 C 0.073332010 0.360525220 0.601628840 C3 C -0.007278140 0.379837030 0.681318640 C4 C 0.007028800 0.377038520 0.817484250 C5 C -0.008003460 0.381543880 1.044144290 C6 C 0.158052790 0.415150050 0.408220680 C7 C 0.148696400 0.480413400 0.325256070 C8 C 0.234275110 0.523568880 0.298722050 C9 C 0.350774280 0.612873820 0.225104090 C10 C 0.106644370 0.276409370 0.409933660 C11 C 0.054042840 0.225002190 0.328454910 C12 C 0.096361070 0.151457580 0.303417030 C13 C 0.133016680 0.025380460 0.232567150 C14 C 0.243069260 0.320313800 0.550802100 C15 C 0.165225470 0.339111660 0.656274340 C16 C 0.179645300 0.336279070 0.792475220 C17 C 0.099135870 0.355575150 0.872256870 C18 C 0.249946860 0.393736500 0.462866620 C19 C 0.335621710 0.436854970 0.436414040 C20 C 0.326382440 0.502105700 0.353494810 C21 C 0.198538450 0.254995670 0.464579680 C22 C 0.240967210 0.181444160 0.439612170 C23 C 0.188467930 0.129994210 0.358189450 H1 H 0.002800340 0.376303340 0.407927490 H2 H -0.078248670 0.396367280 0.639108390 H3 H 0.077724600 0.496947550 0.283053810 H4 H -0.016930290 0.241541140 0.286261690 H5 H -0.127498000 0.409157470 0.918781960 H6 H 0.200965550 0.620935520 0.168937840 H7 H 0.001598550 0.083086240 0.175801640 H8 H 0.314445870 0.303682000 0.593251720 H9 H 0.250614680 0.319733550 0.834672200 H10 H 0.406589890 0.420313320 0.478618850 H11 H 0.311934420 0.164907460 0.481825520 H12 H 0.139650090 0.346905070 1.077645190 H13 H 0.468114520 0.558682500 0.327798300 H14 H 0.268747890 0.020834470 0.334662630 O1 O -0.041737030 0.389958060 1.154189850 O2 O 0.389680270 0.668108570 0.169306710 O3 O 0.127818990 -0.038322370 0.178336990 N1 N -0.056007070 0.392329380 0.923273520 N2 N 0.251230640 0.590430410 0.221895160 N3 N 0.064761200 0.087346310 0.228281970 N4 N 0.087871550 0.358801830 1.008832670 N5 N 0.395109280 0.556903230 0.307454970 N6 N 0.208639870 0.053818850 0.313841830 #END data_T2_01294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.6012 _cell_length_b 9.7509 _cell_length_c 21.0228 _cell_angle_alpha 113.1834 _cell_angle_beta 120.7988 _cell_angle_gamma 109.8654 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.818077760 0.604067870 0.333615840 C2 C 0.999715460 0.625331350 0.384879770 C3 C 1.167423490 0.753645640 0.491138900 C4 C 1.317364890 0.750718470 0.522379310 C5 C 1.601887900 0.802653180 0.612797270 C6 C 0.800383910 0.650338520 0.269384010 C7 C 0.800471510 0.799708620 0.278513900 C8 C 0.782732150 0.817820940 0.212595190 C9 C 0.757769610 0.908562910 0.123697560 C10 C 0.632436380 0.376789900 0.255280170 C11 C 0.491354820 0.296144950 0.252577690 C12 C 0.332424760 0.084189150 0.174830770 C13 C 0.046889330 -0.249680760 0.064106890 C14 C 0.786377330 0.370505050 0.200106730 C15 C 0.982466830 0.498249350 0.312237170 C16 C 1.132337980 0.495144160 0.343374380 C17 C 1.300076190 0.623340990 0.449567860 C18 C 0.783135420 0.523255980 0.196741010 C19 C 0.765385980 0.541204560 0.130748010 C20 C 0.765443750 0.690443660 0.139783630 C21 C 0.615187800 0.249707050 0.182637140 C22 C 0.456269540 0.037642590 0.104812570 C23 C 0.315135930 -0.043188170 0.102019430 H1 H 0.831482250 0.702781600 0.390043080 H2 H 1.180725680 0.851774060 0.547236120 H3 H 0.813789520 0.897848200 0.334616590 H4 H 0.504691210 0.394297950 0.308686640 H5 H 1.559386710 0.960725020 0.689156910 H6 H 0.786573260 1.057671050 0.241377670 H7 H 0.135806540 -0.002686020 0.186841980 H8 H 0.772986470 0.271798770 0.143684780 H9 H 1.118998760 0.396979870 0.287267160 H10 H 0.752062270 0.443051230 0.074646100 H11 H 0.442963630 -0.060497350 0.048716510 H12 H 1.509242940 0.591278630 0.477974130 H13 H 0.736424860 0.688222110 0.030192930 H14 H 0.085660330 -0.372132350 -0.024342360 O1 O 1.763784300 0.866503740 0.682833400 O2 O 0.748720400 0.993818680 0.094696350 O3 O -0.105999460 -0.398886360 0.023076950 N1 N 1.500496140 0.856815470 0.619965550 N2 N 0.777646640 0.947517320 0.201129360 N3 N 0.168897980 -0.044315180 0.150097920 N4 N 1.473489650 0.657841500 0.506228190 N5 N 0.750641480 0.748544260 0.087392370 N6 N 0.141892440 -0.243288910 0.036360790 #END data_T2_01295 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 16.0745 _cell_length_b 16.0745 _cell_length_c 16.0745 _cell_angle_alpha 101.8482 _cell_angle_beta 101.8482 _cell_angle_gamma 101.8482 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184604150 0.713603360 0.548961330 C2 C 0.174532350 0.771974290 0.485365720 C3 C 0.177818380 0.750697490 0.397899070 C4 C 0.167111050 0.813019080 0.350791920 C5 C 0.153477380 0.891550880 0.246229440 C6 C 0.260619980 0.767785410 0.628112210 C7 C 0.336319210 0.742991530 0.660697880 C8 C 0.398033710 0.801791630 0.733674470 C9 C 0.518046300 0.873816090 0.850732170 C10 C 0.101613900 0.702749760 0.582530450 C11 C 0.043595510 0.623273260 0.576756330 C12 C -0.028442860 0.627377650 0.611356280 C13 C -0.155285780 0.598456870 0.657581780 C14 C 0.159694190 0.862328760 0.620797600 C15 C 0.160978760 0.852895870 0.524452020 C16 C 0.150248590 0.915302840 0.477405660 C17 C 0.153525900 0.894128780 0.389969060 C18 C 0.247066430 0.848707580 0.667198770 C19 C 0.308749110 0.907598640 0.740205150 C20 C 0.384448810 0.882901620 0.772851770 C21 C 0.088060210 0.783671940 0.621616960 C22 C 0.016025770 0.787879510 0.656263270 C23 C -0.042028020 0.708487150 0.650533370 H1 H 0.195132450 0.650749160 0.518599030 H2 H 0.188278070 0.688196380 0.367714500 H3 H 0.346782390 0.680493500 0.630509380 H4 H 0.054063070 0.560778820 0.546563460 H5 H 0.174754660 0.765171570 0.218030110 H6 H 0.508513900 0.748931220 0.771459150 H7 H -0.107924370 0.496845310 0.594610120 H8 H 0.149167200 0.925185150 0.651155300 H9 H 0.139773050 0.977794700 0.507593930 H10 H 0.298277020 0.970093530 0.770389590 H11 H 0.005558300 0.850378110 0.686443810 H12 H 0.135352330 1.000422980 0.331659710 H13 H 0.469111220 0.984182010 0.885090450 H14 H -0.147325690 0.732096820 0.708241540 O1 O 0.149699270 0.912522960 0.177669130 O2 O 0.588064670 0.891187700 0.904567830 O3 O -0.221589820 0.560090960 0.672277850 N1 N 0.166760620 0.813315270 0.264280450 N2 N 0.478960260 0.798129930 0.781942570 N3 N -0.097629010 0.562332940 0.616546080 N4 N 0.145539490 0.940015100 0.325478320 N5 N 0.457739480 0.924830110 0.843140190 N6 N -0.118850080 0.689033110 0.677743690 #END data_T2_01296 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.764 _cell_length_b 20.5133 _cell_length_c 9.8547 _cell_angle_alpha 90.0 _cell_angle_beta 42.457 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224405730 0.872658790 0.138616720 C2 C 0.221767760 0.872911000 0.297314390 C3 C 0.141388860 0.843292010 0.485318600 C4 C 0.153887530 0.849099330 0.608522590 C5 C 0.136389240 0.844361130 0.864230360 C6 C 0.227053480 0.944203720 0.091445800 C7 C 0.151109640 0.974550150 0.106329880 C8 C 0.168054270 1.040333130 0.056352860 C9 C 0.158769790 1.146275080 -0.007572670 C10 C 0.337429090 0.843956170 -0.051829680 C11 C 0.354291850 0.789994750 -0.157368420 C12 C 0.464063340 0.771446330 -0.327784280 C13 C 0.626098960 0.721745100 -0.613983240 C14 C 0.389682190 0.935686940 0.023236340 C15 C 0.311694970 0.907204670 0.234535410 C16 C 0.324312660 0.913049900 0.357618310 C17 C 0.244023810 0.883472700 0.545597700 C18 C 0.316981160 0.978497690 0.028666660 C19 C 0.334035280 1.044308720 -0.021371400 C20 C 0.258190540 1.074706730 -0.006571860 C21 C 0.427356900 0.878250070 -0.114608920 C22 C 0.537216360 0.859753060 -0.285068960 C23 C 0.554199480 0.805819600 -0.390709170 H1 H 0.154553590 0.846021470 0.187386340 H2 H 0.071945180 0.816802400 0.533785740 H3 H 0.081660820 0.948062020 0.154811990 H4 H 0.284836850 0.763508530 -0.108868900 H5 H 0.020094780 0.799565750 0.889293350 H6 H 0.040590950 1.075966790 0.091135570 H7 H 0.468422330 0.687305180 -0.463989920 H8 H 0.459530670 0.962324370 -0.025520130 H9 H 0.393771890 0.939530710 0.309117110 H10 H 0.403489450 1.070791020 -0.069857930 H11 H 0.606664490 0.886237550 -0.333538730 H12 H 0.281526670 0.899262630 0.706785990 H13 H 0.302024150 1.175663770 -0.091376340 H14 H 0.729854470 0.787003010 -0.646499900 O1 O 0.101838250 0.832253380 1.022814940 O2 O 0.128766620 1.195285720 -0.025535870 O3 O 0.690691980 0.684800670 -0.754637150 N1 N 0.090513450 0.826100920 0.800833680 N2 N 0.109676060 1.084645040 0.054275930 N3 N 0.509861850 0.721110930 -0.465012900 N4 N 0.231313600 0.879794870 0.702539830 N5 N 0.250475830 1.138339170 -0.044016720 N6 N 0.650661950 0.774804940 -0.563305910 #END data_T2_01297 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 30.4333 _cell_length_b 7.4964 _cell_length_c 25.3114 _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 0.427458470 0.914690170 0.879724750 C2 C 0.420974760 0.854311810 0.822525470 C3 C 0.408733070 0.962744830 0.780389360 C4 C 0.404568310 0.882024410 0.731152450 C5 C 0.393345640 0.815623840 0.643378940 C6 C 0.396934560 0.798615510 0.913245640 C7 C 0.364468260 0.860203270 0.947405900 C8 C 0.340079000 0.732625750 0.974485570 C9 C 0.291537370 0.579756450 1.027559610 C10 C 0.474306930 0.861000200 0.894777560 C11 C 0.506903480 0.975054990 0.913387980 C12 C 0.547593260 0.899961260 0.924909410 C13 C 0.619161430 0.843956580 0.949266270 C14 C 0.441840020 0.578141620 0.867110540 C15 C 0.428799830 0.671195400 0.815662170 C16 C 0.424650250 0.590261690 0.766428340 C17 C 0.412411590 0.698482310 0.724273150 C18 C 0.404759600 0.615497880 0.906382270 C19 C 0.380385610 0.487716260 0.933444620 C20 C 0.347922170 0.549083150 0.967606270 C21 C 0.482132050 0.677882500 0.887914140 C22 C 0.522820650 0.602569970 0.899426840 C23 C 0.555436540 0.716419570 0.918030170 H1 H 0.421379710 1.056924770 0.885054180 H2 H 0.402694180 1.104169460 0.785692040 H3 H 0.358426930 1.001627470 0.952705600 H4 H 0.500859180 1.116478640 0.918684370 H5 H 0.385462300 1.075950000 0.672793450 H6 H 0.292259760 0.860013500 1.024515820 H7 H 0.592198040 1.101892960 0.952824840 H8 H 0.447917380 0.435907420 0.861777870 H9 H 0.430698090 0.448841720 0.761129460 H10 H 0.386431040 0.346295830 0.928142840 H11 H 0.528863030 0.461148590 0.894122010 H12 H 0.408210910 0.543602830 0.652840600 H13 H 0.315008810 0.327665890 1.004564090 H14 H 0.614946390 0.569544730 0.932873060 O1 O 0.384982580 0.829634180 0.596806970 O2 O 0.262570950 0.546016270 1.058775700 O3 O 0.656520380 0.863712570 0.964607540 N1 N 0.393158470 0.949038500 0.681799700 N2 N 0.305973810 0.747053700 1.010790130 N3 N 0.586525980 0.973293590 0.943747470 N4 N 0.405410320 0.662331000 0.671053710 N5 N 0.318225430 0.460346000 1.000043910 N6 N 0.598777750 0.686585740 0.933001230 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.8294 _cell_length_b 11.6116 _cell_length_c 19.9387 _cell_angle_alpha 90.0 _cell_angle_beta 55.2268 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083789250 0.240694340 0.402583210 C2 C 0.069030560 0.342527120 0.373464340 C3 C 0.024931250 0.393077910 0.416082780 C4 C 0.018480860 0.485352060 0.378978670 C5 C -0.009866390 0.637427970 0.345298280 C6 C 0.102147430 0.148465090 0.336260520 C7 C 0.085896790 0.035799650 0.347585250 C8 C 0.107305390 -0.035178330 0.279181990 C9 C 0.130375820 -0.184387240 0.187744200 C10 C 0.126010330 0.281848540 0.401032720 C11 C 0.129816860 0.281381820 0.466828250 C12 C 0.171285100 0.322638440 0.452911030 C13 C 0.231376340 0.380574990 0.462032920 C14 C 0.150789400 0.314908350 0.260742910 C15 C 0.105485470 0.382906930 0.296288890 C16 C 0.099085310 0.475216020 0.259097650 C17 C 0.055020510 0.525825830 0.301623840 C18 C 0.138602540 0.188845110 0.259084540 C19 C 0.160051580 0.117938810 0.190598490 C20 C 0.143845070 0.005295310 0.201826880 C21 C 0.162465480 0.322228740 0.323856720 C22 C 0.203971210 0.363520290 0.309842280 C23 C 0.207824690 0.363112110 0.375556370 H1 H 0.055472100 0.209331590 0.462528480 H2 H -0.003220300 0.361894300 0.475689150 H3 H 0.057742800 0.004618200 0.407190290 H4 H 0.101659990 0.250202460 0.526431660 H5 H -0.052111400 0.548345640 0.456327130 H6 H 0.076283920 -0.204031310 0.312087750 H7 H 0.168742900 0.313213750 0.563200390 H8 H 0.179104410 0.346275140 0.200797190 H9 H 0.127242450 0.506404430 0.199497590 H10 H 0.188206330 0.149129280 0.130997100 H11 H 0.232123240 0.394712310 0.250239040 H12 H 0.053868450 0.665736150 0.231966420 H13 H 0.182264560 -0.086642240 0.087727040 H14 H 0.274723240 0.430602000 0.338839060 O1 O -0.035609790 0.710234050 0.348057830 O2 O 0.133032820 -0.277966810 0.158610860 O3 O 0.254468390 0.401412940 0.488432520 N1 N -0.020135790 0.554158220 0.403760570 N2 N 0.099958880 -0.149599880 0.268838710 N3 N 0.186448850 0.334187370 0.503718180 N4 N 0.036942100 0.617381490 0.282926100 N5 N 0.157036600 -0.086376480 0.148004060 N6 N 0.243526670 0.397411020 0.382883520 #END data_T2_01299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.5102 _cell_length_b 13.0504 _cell_length_c 23.6524 _cell_angle_alpha 90.0 _cell_angle_beta 41.9802 _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 0.197465820 0.272570370 0.300950620 C2 C 0.191295920 0.187745220 0.351354450 C3 C 0.241225330 0.134758050 0.326971340 C4 C 0.225669730 0.059978200 0.381936640 C5 C 0.225551660 -0.068541900 0.448730730 C6 C 0.158389740 0.237628150 0.288672910 C7 C 0.180645130 0.226580400 0.211568750 C8 C 0.137406890 0.193761000 0.213804510 C9 C 0.086199970 0.142695380 0.183286370 C10 C 0.163029360 0.365862890 0.359373190 C11 C 0.189193230 0.462627240 0.341731190 C12 C 0.149866730 0.537642230 0.403445450 C13 C 0.105880140 0.685592500 0.482702460 C14 C 0.080945210 0.233837650 0.442128950 C15 C 0.127896910 0.166670880 0.428169700 C16 C 0.112263330 0.091889820 0.483223850 C17 C 0.162123330 0.038854880 0.458930520 C18 C 0.094990330 0.216553520 0.365488610 C19 C 0.051681820 0.183711590 0.367822930 C20 C 0.073860360 0.172637390 0.290798420 C21 C 0.099629910 0.344788330 0.436189020 C22 C 0.060230630 0.419758570 0.497984400 C23 C 0.086320450 0.516519020 0.480439180 H1 H 0.246711170 0.288936720 0.241285120 H2 H 0.290188030 0.151044700 0.267648850 H3 H 0.229609010 0.242859260 0.152245720 H4 H 0.238158470 0.478896930 0.282407320 H5 H 0.310410700 -0.010719750 0.330551980 H6 H 0.182832370 0.182678860 0.087537590 H7 H 0.200854440 0.679683980 0.361658360 H8 H 0.031701100 0.217465210 0.501794880 H9 H 0.063298980 0.075624270 0.542551700 H10 H 0.002718600 0.167438390 0.427150230 H11 H 0.011268570 0.403476300 0.557310780 H12 H 0.126100200 -0.071986310 0.553865660 H13 H -0.001478650 0.121414300 0.310851170 H14 H 0.016543410 0.618417980 0.584971440 O1 O 0.243032610 -0.133682270 0.464357510 O2 O 0.075464980 0.120346040 0.145175010 O3 O 0.099138460 0.773122910 0.505217860 N1 N 0.262779130 -0.005811650 0.377510060 N2 N 0.143446310 0.175076380 0.150197190 N3 N 0.160298220 0.639973740 0.406593410 N4 N 0.163514550 -0.038807910 0.497780670 N5 N 0.044181780 0.142079420 0.270467770 N6 N 0.061033590 0.606977000 0.526864230 #END data_T2_01300 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 22.6864 _cell_length_b 22.6864 _cell_length_c 28.2541 _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 0.237388580 0.434728330 0.018026780 C2 C 0.215216580 0.492176860 0.040081850 C3 C 0.196407650 0.541856970 0.015442100 C4 C 0.177773280 0.589915300 0.042115840 C5 C 0.143315600 0.679328840 0.068941930 C6 C 0.298924470 0.424259010 0.038501640 C7 C 0.350522100 0.416824450 0.012532890 C8 C 0.402306900 0.407748990 0.037878050 C9 C 0.497804560 0.391713330 0.062250910 C10 C 0.198230200 0.385752840 0.037930460 C11 C 0.165141270 0.345956920 0.011482100 C12 C 0.132215510 0.304516330 0.036347170 C13 C 0.071369670 0.228750380 0.059834200 C14 C 0.237698890 0.431816420 0.109324800 C15 C 0.215385420 0.490592370 0.089757200 C16 C 0.196751070 0.538634080 0.116488370 C17 C 0.177942480 0.588327140 0.091906660 C18 C 0.299093390 0.422674590 0.088177280 C19 C 0.350865460 0.413601610 0.113580210 C20 C 0.402476270 0.406160900 0.087668980 C21 C 0.198399020 0.384168400 0.087606160 C22 C 0.165484770 0.342734100 0.112528860 C23 C 0.132384690 0.302928140 0.086137900 H1 H 0.237257240 0.435961070 -0.020558160 H2 H 0.196273350 0.543075500 -0.022922680 H3 H 0.350388800 0.418047530 -0.025831820 H4 H 0.165009340 0.347185260 -0.026882530 H5 H 0.151031440 0.660839730 -0.003709940 H6 H 0.475565740 0.397520940 -0.009835760 H7 H 0.085158130 0.248342100 -0.012047840 H8 H 0.237829840 0.430587740 0.147909820 H9 H 0.196877360 0.537405520 0.154852980 H10 H 0.350992760 0.412377520 0.151944900 H11 H 0.165613700 0.341515080 0.150893690 H12 H 0.151522230 0.656233570 0.140703820 H13 H 0.476056750 0.392913410 0.134578050 H14 H 0.085649940 0.243735120 0.132366000 O1 O 0.124240070 0.729144390 0.070008160 O2 O 0.550492990 0.383285490 0.061962240 O3 O 0.037713820 0.187355100 0.059056820 N1 N 0.156714670 0.645216750 0.029296710 N2 N 0.460280960 0.398920550 0.023566950 N3 N 0.095115870 0.259369910 0.021497460 N4 N 0.156978970 0.642735870 0.107073980 N5 N 0.460545380 0.396440060 0.101344260 N6 N 0.095380120 0.256889320 0.099274850 #END data_T2_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 40.8077 _cell_length_b 14.5624 _cell_length_c 9.8633 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163596260 0.765942480 0.606491540 C2 C 0.130881540 0.813907250 0.633274640 C3 C 0.121223460 0.853838310 0.755086270 C4 C 0.090351920 0.894281680 0.758929020 C5 C 0.042632400 0.968686780 0.817539820 C6 C 0.155133030 0.669185350 0.557302930 C7 C 0.165868080 0.587393560 0.615229950 C8 C 0.155396870 0.506090300 0.555162640 C9 C 0.145330760 0.355814860 0.495817580 C10 C 0.178974030 0.815363460 0.485329500 C11 C 0.209749560 0.856516810 0.482756080 C12 C 0.219322320 0.898194700 0.362179550 C13 C 0.246248190 0.974896630 0.191161710 C14 C 0.125864270 0.766848310 0.396561680 C15 C 0.110351590 0.814400080 0.519051430 C16 C 0.079462710 0.854840880 0.522741270 C17 C 0.069774230 0.894775720 0.644440270 C18 C 0.134602910 0.669678070 0.443079100 C19 C 0.124106850 0.588396270 0.382882640 C20 C 0.134819090 0.506584100 0.440673810 C21 C 0.158443900 0.815856340 0.371105560 C22 C 0.167988550 0.857519290 0.250410080 C23 C 0.198744690 0.898688760 0.247691000 H1 H 0.179541900 0.765560450 0.695216300 H2 H 0.137081480 0.853462470 0.843294000 H3 H 0.181724020 0.587017270 0.703444080 H4 H 0.225603110 0.856139600 0.570977690 H5 H 0.081101820 0.950878230 0.956867910 H6 H 0.175125200 0.389792940 0.662322000 H7 H 0.267509450 0.956575450 0.383426730 H8 H 0.109916870 0.767231900 0.307842360 H9 H 0.063609660 0.855226710 0.434518320 H10 H 0.108251760 0.588781600 0.294665950 H11 H 0.152131100 0.857903270 0.162200540 H12 H 0.021418020 0.952311110 0.624803970 H13 H 0.115441970 0.391225170 0.330256050 H14 H 0.207825890 0.958006580 0.051361620 O1 O 0.021961960 1.009639520 0.881518660 O2 O 0.145458640 0.272691660 0.494642020 O3 O 0.266796910 1.017131510 0.128339290 N1 N 0.073373930 0.939247410 0.861555060 N2 N 0.161318200 0.414415840 0.586052640 N3 N 0.247736820 0.944547990 0.325166570 N4 N 0.041229930 0.940019150 0.682714400 N5 N 0.129174030 0.415187470 0.407212440 N6 N 0.215592640 0.945319860 0.146326050 #END data_T2_01302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.2216 _cell_length_b 14.5589 _cell_length_c 14.3719 _cell_angle_alpha 90.0 _cell_angle_beta 33.1265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156695920 1.044608210 0.672713050 C2 C 0.214797830 0.998434980 0.531105130 C3 C 0.257076750 1.004073710 0.357414490 C4 C 0.307191940 0.956893370 0.248570880 C5 C 0.396262950 0.892859920 0.019366740 C6 C 0.113058010 0.967658770 0.793050400 C7 C 0.069771320 0.947402840 0.839654600 C8 C 0.034299540 0.874329620 0.951168050 C9 C -0.034584410 0.762522630 1.128649340 C10 C 0.151754920 1.103491000 0.772932820 C11 C 0.141029660 1.197454090 0.802560590 C12 C 0.138132230 1.238628290 0.897079030 C13 C 0.129370560 1.337675630 1.043185780 C14 C 0.170620260 0.950652840 0.788155310 C15 C 0.222373990 0.947313840 0.593917680 C16 C 0.272487820 0.900086450 0.485183150 C17 C 0.314785750 0.905653440 0.311529370 C18 C 0.120634220 0.916537180 0.855863260 C19 C 0.085182650 0.843414440 0.967424250 C20 C 0.041893310 0.823089330 1.014126650 C21 C 0.159331190 1.052369500 0.835745640 C22 C 0.156440830 1.093466150 0.930329690 C23 C 0.145726010 1.187388510 0.960037470 H1 H 0.150812720 1.084314740 0.623918710 H2 H 0.251224530 1.043563290 0.308912150 H3 H 0.063921620 0.986887650 0.791142210 H4 H 0.135182740 1.236933180 0.754036830 H5 H 0.365595630 0.976022930 -0.011850770 H6 H -0.028849660 0.856705130 1.003713680 H7 H 0.121264920 1.383252990 0.925430840 H8 H 0.176506570 0.910943380 0.836939240 H9 H 0.278338260 0.860613400 0.533701000 H10 H 0.091035550 0.803936690 1.015932310 H11 H 0.162296200 1.053982500 0.978827200 H12 H 0.387620860 0.827405960 0.170754270 H13 H -0.006825510 0.708089000 1.186322430 H14 H 0.143288930 1.234635540 1.108039200 O1 O 0.443354190 0.871646870 -0.124591200 O2 O -0.074727590 0.714938050 1.209301380 O3 O 0.122445240 1.406523690 1.106461570 N1 N 0.356916710 0.947940780 0.072349100 N2 N -0.012036890 0.836324030 1.022274700 N3 N 0.128359750 1.328841220 0.949095620 N4 N 0.368778840 0.867899930 0.170695400 N5 N -0.000174580 0.756282680 1.120620280 N6 N 0.140222120 1.248800060 1.047441280 #END data_T2_01303 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 41.328 _cell_length_b 12.1887 _cell_length_c 22.2993 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412619230 0.401653450 0.586982800 C2 C 0.422015030 0.426252780 0.651956670 C3 C 0.424024330 0.529866210 0.677918820 C4 C 0.433026830 0.534958700 0.737968590 C5 C 0.446595870 0.587377390 0.833914500 C6 C 0.440604860 0.335445050 0.560413740 C7 C 0.458253140 0.362691450 0.509386520 C8 C 0.482895000 0.291392680 0.492427790 C9 C 0.525322300 0.202825530 0.446249560 C10 C 0.383736810 0.323368880 0.590041440 C11 C 0.353564310 0.340481950 0.563947730 C12 C 0.330373330 0.259053310 0.571932880 C13 C 0.284520370 0.151793340 0.571794020 C14 C 0.425054070 0.226335390 0.647615080 C15 C 0.428780810 0.330861930 0.684946670 C16 C 0.437786850 0.335828670 0.745025000 C17 C 0.439808330 0.439346100 0.771035320 C18 C 0.447370730 0.240053630 0.593403960 C19 C 0.472015810 0.168651990 0.576493510 C20 C 0.489676610 0.195779920 0.525494540 C21 C 0.390502650 0.227977410 0.623031730 C22 C 0.367326970 0.146443550 0.631054280 C23 C 0.337154790 0.163440870 0.604999520 H1 H 0.407364450 0.475749700 0.561359500 H2 H 0.418795800 0.603533170 0.652439010 H3 H 0.453026370 0.436362750 0.483909220 H4 H 0.348339670 0.414158280 0.538473180 H5 H 0.434415030 0.702934130 0.767657230 H6 H 0.506486980 0.350870210 0.412745590 H7 H 0.286033820 0.304165630 0.527694370 H8 H 0.430309840 0.152243330 0.673241330 H9 H 0.443008850 0.262153700 0.770502480 H10 H 0.477239550 0.094981260 0.601973440 H11 H 0.372552920 0.072777430 0.656536720 H12 H 0.454084200 0.425618660 0.863564350 H13 H 0.526155860 0.073553130 0.508651700 H14 H 0.305703240 0.026848860 0.623600430 O1 O 0.452216560 0.642724830 0.877768790 O2 O 0.546875630 0.180305260 0.411611910 O3 O 0.257324660 0.118969560 0.562596100 N1 N 0.437307660 0.622777870 0.776969460 N2 N 0.504725850 0.293470270 0.444995030 N3 N 0.298521540 0.249768200 0.552500000 N4 N 0.447900880 0.473423260 0.828622330 N5 N 0.515319250 0.144115960 0.496648110 N6 N 0.309114850 0.100413720 0.604153160 #END data_T2_01304 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 22.3035 _cell_length_b 7.1056 _cell_length_c 24.1967 _cell_angle_alpha 90.0 _cell_angle_beta 104.4203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341539890 0.419174960 0.084502990 C2 C 0.364420120 0.521314260 0.037989020 C3 C 0.402093910 0.445062900 0.005699300 C4 C 0.417858150 0.561455430 -0.034719910 C5 C 0.456531470 0.692176790 -0.105763260 C6 C 0.362650470 0.538239390 0.138532240 C7 C 0.398844360 0.476231080 0.190804780 C8 C 0.413121160 0.606866100 0.234966460 C9 C 0.449041030 0.763858740 0.320018180 C10 C 0.270869170 0.432342870 0.067099880 C11 C 0.229890690 0.281290470 0.059286240 C12 C 0.166977670 0.322858290 0.043342560 C13 C 0.060437040 0.315469810 0.017461190 C14 C 0.302536980 0.761914050 0.070049340 C15 C 0.343198510 0.707798880 0.030124840 C16 C 0.358926420 0.824397510 -0.010297590 C17 C 0.396587190 0.748373560 -0.042602420 C18 C 0.341428820 0.724725300 0.130668050 C19 C 0.355676470 0.855569720 0.174807620 C20 C 0.391850320 0.793784810 0.227084040 C21 C 0.249647430 0.618828840 0.059235590 C22 C 0.186723130 0.660627090 0.043289280 C23 C 0.145706710 0.509775970 0.035460080 H1 H 0.358025080 0.274325600 0.090610440 H2 H 0.418477100 0.301032500 0.011771650 H3 H 0.415231720 0.332204690 0.196876110 H4 H 0.246283010 0.137268770 0.065356590 H5 H 0.476013000 0.412518180 -0.078865910 H6 H 0.469150020 0.478137740 0.310939510 H7 H 0.113389790 0.067642820 0.033937310 H8 H 0.286054730 0.906765990 0.063939870 H9 H 0.342530490 0.968414530 -0.016372740 H10 H 0.339284640 0.999590690 0.168731510 H11 H 0.170336250 0.804653090 0.037212490 H12 H 0.414318680 0.954657350 -0.101728440 H13 H 0.407454710 1.020276360 0.288077730 H14 H 0.051695400 0.609782590 0.011075990 O1 O 0.483761250 0.712754260 -0.142819370 O2 O 0.474740740 0.798935320 0.369165940 O3 O 0.007475240 0.259777700 0.005335370 N1 N 0.453817090 0.531578580 -0.073314460 N2 N 0.447405060 0.592965630 0.291301810 N3 N 0.114633710 0.208999490 0.032216790 N4 N 0.420590100 0.823559680 -0.085627570 N5 N 0.414178420 0.884947220 0.278988650 N6 N 0.081406890 0.500981150 0.019903520 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7279 _cell_length_b 22.1942 _cell_length_c 27.221 _cell_angle_alpha 90.0 _cell_angle_beta 133.8096 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055427730 0.299774090 0.590544960 C2 C 0.169041050 0.260595960 0.609525480 C3 C 0.186426730 0.199225230 0.623979650 C4 C 0.296668880 0.171613780 0.640209680 C5 C 0.459613450 0.105913590 0.669404070 C6 C 0.124237430 0.351242640 0.642313260 C7 C 0.103956100 0.366106780 0.684352530 C8 C 0.176511870 0.414750760 0.728166620 C9 C 0.269887520 0.489783930 0.808258440 C10 C -0.014057110 0.328572330 0.521934890 C11 C -0.150609960 0.324353520 0.462748500 C12 C -0.194350840 0.353904990 0.405311890 C13 C -0.315608850 0.393698270 0.298535640 C14 C 0.220598530 0.359858470 0.593686570 C15 C 0.258910460 0.293288010 0.611234750 C16 C 0.369233310 0.265725100 0.627456640 C17 C 0.386747220 0.204381810 0.641922910 C18 C 0.214107580 0.383934900 0.644022660 C19 C 0.286764740 0.432607250 0.687829560 C20 C 0.266590660 0.447518890 0.729880070 C21 C 0.075813010 0.361264570 0.523644200 C22 C 0.032197760 0.390853680 0.466225650 C23 C -0.104272770 0.386672970 0.407025070 H1 H -0.014374670 0.274379230 0.589218450 H2 H 0.117008530 0.173978670 0.622652420 H3 H 0.034545940 0.340857440 0.683029270 H4 H -0.220010710 0.299101070 0.461430080 H5 H 0.301804610 0.077312850 0.660387360 H6 H 0.128099350 0.428750820 0.787503610 H7 H -0.407905350 0.340771360 0.320855590 H8 H 0.290407120 0.385250220 0.595015450 H9 H 0.438629350 0.290974880 0.628769620 H10 H 0.356168680 0.457854310 0.689146480 H11 H 0.101611140 0.416097950 0.467547520 H12 H 0.563068920 0.172353450 0.665356560 H13 H 0.389361730 0.523792570 0.792472110 H14 H -0.146641410 0.435813130 0.325825200 O1 O 0.524724550 0.060583990 0.685052950 O2 O 0.296561880 0.522178950 0.852005670 O3 O -0.407438740 0.406616950 0.239094160 N1 N 0.343046880 0.112486420 0.656954780 N2 N 0.180580230 0.441211230 0.775864650 N3 N -0.320795790 0.358932590 0.339376980 N4 N 0.483756410 0.163672740 0.659630950 N5 N 0.321290520 0.492397350 0.778541190 N6 N -0.180085640 0.410118740 0.342053320 #END data_T2_01306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.5665 _cell_length_b 12.7107 _cell_length_c 11.5909 _cell_angle_alpha 69.8223 _cell_angle_beta 60.4083 _cell_angle_gamma 48.4692 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876552540 0.350308800 0.610773540 C2 C 0.800589430 0.484442750 0.690496780 C3 C 0.820893150 0.541030400 0.741838970 C4 C 0.741167400 0.664448320 0.811817920 C5 C 0.637692960 0.863042840 0.932864160 C6 C 0.845048180 0.254864690 0.685066350 C7 C 0.902739860 0.118367030 0.731860210 C8 C 0.860412320 0.048656010 0.797274660 C9 C 0.825963610 -0.109174790 0.909876740 C10 C 0.862325460 0.392918600 0.479383140 C11 C 0.934533480 0.372555160 0.353233330 C12 C 0.906724110 0.419016840 0.245664490 C13 C 0.899068090 0.475600920 0.039011210 C14 C 0.698592460 0.469185520 0.643885730 C15 C 0.703761240 0.549123540 0.708512970 C16 C 0.623931630 0.672600000 0.778486500 C17 C 0.644114090 0.729279590 0.829875940 C18 C 0.748219340 0.319545850 0.703082860 C19 C 0.705776190 0.249938250 0.768508230 C20 C 0.763358760 0.113487190 0.815333100 C21 C 0.765496550 0.457599970 0.497399510 C22 C 0.737570940 0.504125390 0.389881340 C23 C 0.809671060 0.483847950 0.263722390 H1 H 0.951761960 0.300071100 0.596782870 H2 H 0.895677240 0.491077930 0.727910430 H3 H 0.977521320 0.068417990 0.717941040 H4 H 1.009311990 0.322609640 0.339325350 H5 H 0.791105150 0.730722140 0.880856340 H6 H 0.963470970 -0.159350320 0.859798870 H7 H 1.030389490 0.376039480 0.062536930 H8 H 0.623380620 0.519428600 0.657883030 H9 H 0.549153020 0.722555430 0.792386380 H10 H 0.630995020 0.299896970 0.782417350 H11 H 0.662786780 0.554087030 0.403801680 H12 H 0.509610790 0.918759400 0.933232350 H13 H 0.681977320 0.028685040 0.912172780 H14 H 0.748895470 0.564074070 0.114912930 O1 O 0.607348930 0.954812540 0.994723470 O2 O 0.833744010 -0.214244260 0.967051480 O3 O 0.921633440 0.488970070 -0.080094850 N1 N 0.735029210 0.747292090 0.874852280 N2 N 0.896252750 -0.085261990 0.855172460 N3 N 0.958854800 0.415491300 0.109428470 N4 N 0.583424180 0.848563700 0.903060290 N5 N 0.744647420 0.016009870 0.883381330 N6 N 0.807249380 0.516763470 0.137636980 #END data_T2_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 13.6603 _cell_length_b 21.2846 _cell_length_c 52.0381 _cell_angle_alpha 90.0 _cell_angle_beta 36.4139 _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 0.243067130 0.268208780 0.074539770 C2 C 0.171160690 0.201894790 0.091414840 C3 C 0.259602070 0.146071990 0.070721660 C4 C 0.171118890 0.090303820 0.091482580 C5 C 0.085053210 -0.012650880 0.111696010 C6 C 0.149308350 0.301362390 0.072741940 C7 C 0.219368490 0.329190770 0.036341610 C8 C 0.112499210 0.357097570 0.041394330 C9 C -0.007491460 0.408572590 0.032619420 C10 C 0.193471060 0.301455930 0.109905540 C11 C 0.300668750 0.329339690 0.104758150 C12 C 0.230948320 0.357296550 0.141071640 C13 C 0.179519200 0.408860480 0.189991970 C14 C -0.071718530 0.268332170 0.148299500 C15 C -0.000114500 0.201962050 0.131547590 C16 C -0.088794470 0.146208620 0.152357040 C17 C -0.000554460 0.090371200 0.131708670 C18 C -0.021967980 0.301429610 0.112874920 C19 C -0.129031700 0.329327280 0.117977840 C20 C -0.059174600 0.357164950 0.081620420 C21 C 0.022194650 0.301523130 0.150038580 C22 C -0.047729540 0.329476250 0.186393880 C23 C 0.059275350 0.357363960 0.181297640 H1 H 0.376103710 0.268154470 0.043366750 H2 H 0.391881610 0.146023740 0.039728680 H3 H 0.351646990 0.329138370 0.005347740 H4 H 0.432946060 0.329282560 0.073763180 H5 H 0.334067620 0.010989330 0.053337030 H6 H 0.249344270 0.396626050 -0.019056670 H7 H 0.420552600 0.396873470 0.125018380 H8 H -0.204755580 0.268382280 0.179472170 H9 H -0.221069480 0.146263820 0.183353830 H10 H -0.261307760 0.329378420 0.148973760 H11 H -0.180007100 0.329522950 0.217388690 H12 H -0.163855340 0.011184640 0.170009050 H13 H -0.248578820 0.396822810 0.097615500 H14 H -0.077371000 0.397069990 0.241690270 O1 O 0.084926650 -0.069524470 0.111751530 O2 O -0.026350510 0.436990380 0.016668550 O3 O 0.198521590 0.437307480 0.205902250 N1 N 0.219228870 0.027655530 0.080240440 N2 N 0.139977800 0.388366790 0.012522920 N3 N 0.300119140 0.388615400 0.147284600 N4 N -0.048938680 0.027760830 0.143076810 N5 N -0.128189990 0.388471760 0.075359230 N6 N 0.031951180 0.388720380 0.210121020 #END data_T2_01308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.122 _cell_length_b 12.051 _cell_length_c 104.8072 _cell_angle_alpha 90.0 _cell_angle_beta 168.3637 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236828630 0.182891590 0.351867970 C2 C 0.376050300 0.301577720 0.370569800 C3 C 0.803027450 0.371187970 0.409586490 C4 C 0.861730250 0.476709210 0.420922630 C5 C 1.130967960 0.655780460 0.453942900 C6 C 0.314806700 0.110024960 0.371806720 C7 C 0.690346730 0.018534920 0.411872060 C8 C 0.697536930 -0.037084130 0.424249890 C9 C 0.871641270 -0.155405950 0.459184560 C10 C -0.428646550 0.180743480 0.279526270 C11 C -0.678213600 0.148760860 0.241998810 C12 C -1.296267630 0.152672900 0.176766170 C13 C -2.276104620 0.144227550 0.068463900 C14 C -0.418597160 0.246750870 0.302597770 C15 C 0.019431670 0.336323440 0.343761730 C16 C 0.077618530 0.441865660 0.355055420 C17 C 0.504282430 0.511535780 0.394052220 C18 C -0.041813420 0.144770910 0.344998580 C19 C -0.035069300 0.089213570 0.357340470 C20 C 0.340089730 -0.002257570 0.397379600 C21 C -0.785267490 0.215489560 0.252718040 C22 C -1.403624910 0.219438940 0.187467610 C23 C -1.653714990 0.187499350 0.149895790 H1 H 0.513842330 0.155906000 0.372692340 H2 H 1.078393140 0.344351350 0.430284230 H3 H 0.965748130 -0.008296850 0.432573860 H4 H -0.402769600 0.121934380 0.262705460 H5 H 1.546085420 0.568014390 0.482202450 H6 H 1.308624290 -0.174635380 0.486995860 H7 H -1.573075380 0.099705230 0.129297350 H8 H -0.695585180 0.273742350 0.281776210 H9 H -0.197853630 0.468698640 0.334345100 H10 H -0.310506390 0.116051260 0.336634130 H11 H -1.679019870 0.246281400 0.166766130 H12 H 0.509341960 0.669025840 0.404267440 H13 H 0.271871970 -0.073625990 0.409059920 H14 H -2.609820310 0.200714440 0.051362310 O1 O 1.378345750 0.745053430 0.479597000 O2 O 1.066400910 -0.230375580 0.485886570 O3 O -2.718500360 0.129966330 0.016075040 N1 N 1.234563540 0.565232730 0.456720050 N2 N 1.012510030 -0.129421870 0.461211040 N3 N -1.682984830 0.127157810 0.126627190 N4 N 0.676201040 0.619634600 0.414746290 N5 N 0.454150490 -0.075019630 0.419237630 N6 N -2.241346220 0.181560200 0.084653580 #END data_T2_01309 loop_ _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 8.7929 _cell_length_b 20.9092 _cell_length_c 30.8761 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616247100 0.327113260 0.909634710 C2 C 0.509096190 0.355915720 0.943441140 C3 C 0.540626210 0.363644800 0.987302290 C4 C 0.427636580 0.390989720 1.012833250 C5 C 0.282183180 0.432882500 1.067960930 C6 C 0.529688030 0.271533450 0.888893040 C7 C 0.578526410 0.208288280 0.886881180 C8 C 0.482855360 0.164646910 0.866524700 C9 C 0.369378240 0.075537730 0.836962020 C10 C 0.634146420 0.377765640 0.874252690 C11 C 0.770811140 0.403863770 0.859943420 C12 C 0.762986820 0.449590620 0.827289810 C13 C 0.811637170 0.525421160 0.775033510 C14 C 0.359141740 0.362015700 0.877003490 C15 C 0.369205010 0.374906170 0.925686380 C16 C 0.256068800 0.402273940 0.951186850 C17 C 0.287420200 0.410024370 0.995037230 C18 C 0.389795850 0.290523940 0.871138190 C19 C 0.293965910 0.246917880 0.850765440 C20 C 0.342638490 0.183681420 0.848728680 C21 C 0.494254210 0.396756260 0.856497840 C22 C 0.486252150 0.442493000 0.823827870 C23 C 0.622770790 0.468625240 0.809493800 H1 H 0.724904560 0.312362690 0.923426950 H2 H 0.648673390 0.348982570 1.001011400 H3 H 0.686568070 0.193624830 0.900593210 H4 H 0.878846370 0.389198670 0.873658840 H5 H 0.502892480 0.397816630 1.079011360 H6 H 0.582727190 0.070668120 0.867527370 H7 H 0.987604240 0.482542610 0.810841680 H8 H 0.250480160 0.376766530 0.863214000 H9 H 0.148037420 0.416944900 0.937471920 H10 H 0.185929120 0.261587610 0.837053360 H11 H 0.378208780 0.457160860 0.810118990 H12 H 0.096207450 0.453024810 1.027395720 H13 H 0.176043310 0.125876160 0.815910760 H14 H 0.580919150 0.537749800 0.759225330 O1 O 0.240575110 0.450761440 1.103317990 O2 O 0.345441020 0.021075300 0.825543170 O3 O 0.877216890 0.562049700 0.751094900 N1 N 0.421229320 0.405333890 1.056769220 N2 N 0.495895350 0.099321940 0.858955560 N3 N 0.874613060 0.484566590 0.805923490 N4 N 0.202200110 0.435067540 1.028970380 N5 N 0.276865560 0.129055450 0.831156930 N6 N 0.655583270 0.514300310 0.778124800 #END data_T2_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,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 40.6987 _cell_length_b 13.6077 _cell_length_c 23.8068 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333539950 0.029335760 0.986203030 C2 C 0.317635280 0.074315890 0.933970160 C3 C 0.304367040 0.022462040 0.888973520 C4 C 0.290960790 0.077162880 0.845247620 C5 C 0.266283540 0.131598100 0.763982680 C6 C 0.368137940 0.072842130 0.989654270 C7 C 0.397346750 0.019748840 0.991483110 C8 C 0.426425680 0.073211490 0.994599460 C9 C 0.480153590 0.125358830 0.999790600 C10 C 0.314676280 0.070495490 1.036553300 C11 C 0.298920980 0.015430020 1.077803350 C12 C 0.283022760 0.066919150 1.120346980 C13 C 0.253739700 0.115424630 1.198302620 C14 C 0.333295840 0.218920290 0.988488950 C15 C 0.317502470 0.177469020 0.935214030 C16 C 0.304096850 0.232289250 0.891503590 C17 C 0.290827650 0.180555820 0.846494370 C18 C 0.368005170 0.175995920 0.990898070 C19 C 0.397076540 0.229578260 0.994013100 C20 C 0.426292630 0.176604650 0.995846140 C21 C 0.314543460 0.173649360 1.037797150 C22 C 0.298650840 0.225258270 1.080333330 C23 C 0.282889610 0.170311870 1.121593770 H1 H 0.333642880 -0.050787630 0.985234990 H2 H 0.304467770 -0.057204220 0.888018180 H3 H 0.397447750 -0.059917250 0.990523360 H4 H 0.299022430 -0.064235950 1.076838480 H5 H 0.272148920 -0.018974050 0.781049390 H6 H 0.467947160 -0.024686420 0.996938020 H7 H 0.260660830 -0.033780570 1.178663420 H8 H 0.333192440 0.299043840 0.989453200 H9 H 0.303992310 0.311955080 0.892469260 H10 H 0.396972260 0.309244270 0.994974450 H11 H 0.298547170 0.304924530 1.081289690 H12 H 0.271762770 0.280907760 0.784665360 H13 H 0.467561230 0.275195500 1.000555270 H14 H 0.260275300 0.266101450 1.182280060 O1 O 0.252692640 0.133110610 0.718761330 O2 O 0.509860330 0.125607680 1.002323620 O3 O 0.237600520 0.113663010 1.241002560 N1 N 0.276029200 0.049770750 0.795101680 N2 N 0.459176420 0.044427930 0.997032650 N3 N 0.265293610 0.035921050 1.167024610 N4 N 0.275821220 0.211278830 0.797049260 N5 N 0.458968490 0.205936100 0.998979860 N6 N 0.265085590 0.197429360 1.168971910 #END data_T2_01311 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 20.6741 _cell_length_b 12.4537 _cell_length_c 22.0837 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652020000 0.871652890 0.139569870 C2 C 0.657479460 0.869036960 0.208632620 C3 C 0.712380770 0.894176100 0.242236090 C4 C 0.707505230 0.886862830 0.304930840 C5 C 0.724611420 0.887512670 0.407943100 C6 C 0.630109450 0.759364040 0.120399130 C7 C 0.661996120 0.692252490 0.079798700 C8 C 0.634095850 0.592675600 0.068269270 C9 C 0.608705980 0.423063190 0.034293880 C10 C 0.595725700 0.947094490 0.125056880 C11 C 0.598707470 1.037858230 0.088393630 C12 C 0.541897660 1.096199110 0.080806800 C13 C 0.463153470 1.218041250 0.054110920 C14 C 0.545648330 0.813925220 0.191307840 C15 C 0.599602480 0.837627320 0.236783200 C16 C 0.594651340 0.830284710 0.299498270 C17 C 0.649493680 0.855380230 0.333146900 C18 C 0.572232130 0.727954050 0.148549920 C19 C 0.544265510 0.628360480 0.137061580 C20 C 0.576084250 0.561192610 0.096485390 C21 C 0.537848310 0.915684660 0.153207730 C22 C 0.480977530 0.973966330 0.145656160 C23 C 0.483886220 1.064716620 0.109022770 H1 H 0.696976650 0.896049510 0.117705860 H2 H 0.757076260 0.918443000 0.220492200 H3 H 0.706694290 0.716515610 0.058058290 H4 H 0.643408800 1.062116610 0.066657140 H5 H 0.798111420 0.929391750 0.346532430 H6 H 0.691996190 0.504192020 0.004450950 H7 H 0.558749630 1.231998900 0.022607490 H8 H 0.500693900 0.789527400 0.213175420 H9 H 0.549949210 0.806035970 0.321236640 H10 H 0.499565990 0.604107960 0.158803350 H11 H 0.436281010 0.949708690 0.167401620 H12 H 0.629854320 0.838079200 0.428370620 H13 H 0.523738260 0.412879700 0.086287940 H14 H 0.390492070 1.140684940 0.104444680 O1 O 0.750075860 0.896564650 0.457038970 O2 O 0.610696300 0.338098570 0.007732160 O3 O 0.435688750 1.294029750 0.031586390 N1 N 0.751848620 0.905688130 0.351065740 N2 N 0.652594790 0.507955830 0.031094210 N3 N 0.527953950 1.188713070 0.048062210 N4 N 0.661229900 0.856509840 0.395141460 N5 N 0.561976260 0.458777110 0.075170210 N6 N 0.437335260 1.139534640 0.092138250 #END data_T2_01312 loop_ _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 16.4331 _cell_length_b 18.2487 _cell_length_c 17.8563 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912373960 0.806786990 0.186421120 C2 C 0.966660170 0.817631390 0.117719700 C3 C 0.949578160 0.862415230 0.056619880 C4 C 1.007049500 0.864844860 -0.000531920 C5 C 1.080562980 0.887810660 -0.107747730 C6 C 0.896638510 0.724351150 0.192030580 C7 C 0.820662740 0.690678130 0.193419770 C8 C 0.819229800 0.614635430 0.198779390 C9 C 0.784034870 0.492784190 0.206939900 C10 C 0.964535480 0.826850630 0.254346660 C11 C 0.945666420 0.879384040 0.308115870 C12 C 1.001356460 0.889573010 0.365863500 C13 C 1.071589560 0.926872800 0.470708070 C14 C 1.045018220 0.731427200 0.193478850 C15 C 1.038832040 0.776628030 0.121559960 C16 C 1.096385390 0.779009000 0.064431300 C17 C 1.079389170 0.823746230 0.003317260 C18 C 0.968810800 0.683347470 0.195870770 C19 C 0.967471570 0.607271090 0.201231130 C20 C 0.891569530 0.573536550 0.202628450 C21 C 1.036707870 0.785847010 0.258186890 C22 C 1.092474330 0.795977310 0.315927170 C23 C 1.073695980 0.848474470 0.369712730 H1 H 0.856315370 0.838636430 0.183435720 H2 H 0.893841330 0.894086130 0.053661110 H3 H 0.764925820 0.722348360 0.190455110 H4 H 0.889929160 0.911053280 0.305144370 H5 H 0.967048620 0.937382710 -0.088173600 H6 H 0.695576400 0.575735830 0.199931530 H7 H 0.958839430 0.973151750 0.441394850 H8 H 1.101077640 0.699578510 0.196459170 H9 H 1.152126670 0.747345690 0.067403830 H10 H 1.023212720 0.575607070 0.204197910 H11 H 1.148215040 0.764311970 0.318887320 H12 H 1.176863240 0.818179820 -0.077009620 H13 H 0.905390790 0.456532550 0.211097230 H14 H 1.168653360 0.853947640 0.452559750 O1 O 1.101185530 0.911841260 -0.168018560 O2 O 0.744624900 0.436842860 0.210397620 O3 O 1.090407460 0.958827810 0.527536580 N1 N 1.009432130 0.902862920 -0.067980990 N2 N 0.755501020 0.564582600 0.201497580 N3 N 1.001739860 0.936301540 0.427370400 N4 N 1.122432520 0.838663550 -0.061968220 N5 N 0.868501430 0.500383110 0.207509860 N6 N 1.114740480 0.872102160 0.433382820 #END data_T2_01313 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 32.2737 _cell_length_b 20.9497 _cell_length_c 12.5108 _cell_angle_alpha 90.0 _cell_angle_beta 21.2333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077350660 0.920792550 0.089171150 C2 C 0.146457770 0.937434410 0.023021720 C3 C 0.141270280 0.994677200 0.091743970 C4 C 0.211280910 1.000534370 0.012789700 C5 C 0.307682460 1.033786990 -0.068510560 C6 C 0.164740520 0.902998770 -0.206963900 C7 C 0.174942280 0.931285600 -0.331700160 C8 C 0.260336540 0.908174520 -0.604135110 C9 C 0.385113760 0.887960670 -1.042472500 C10 C 0.012316140 0.859405270 0.271841840 C11 C -0.105649270 0.851045050 0.549753820 C12 C -0.148453300 0.791280810 0.680073380 C13 C -0.260277480 0.703421390 0.985061620 C14 C 0.211116620 0.829346960 -0.173534130 C15 C 0.219239840 0.887678700 -0.119916310 C16 C 0.289318820 0.893467540 -0.199011110 C17 C 0.284232150 0.950662970 -0.130480490 C18 C 0.237523210 0.853242790 -0.349903260 C19 C 0.322992440 0.830074940 -0.622458260 C20 C 0.333288220 0.858303100 -0.747406440 C21 C 0.085098760 0.809649220 0.128902810 C22 C 0.042400220 0.749834980 0.258996770 C23 C -0.075502280 0.741409490 0.536803640 H1 H 0.020819660 0.959441360 0.200194710 H2 H 0.085050160 1.033099660 0.202160970 H3 H 0.118728190 0.969711450 -0.221294880 H4 H -0.161856190 0.889474880 0.660144670 H5 H 0.188075110 1.092698590 0.141490510 H6 H 0.258955670 0.959189760 -0.750158670 H7 H -0.331892050 0.790252620 1.106052010 H8 H 0.267651600 0.790700970 -0.284562880 H9 H 0.345519270 0.855036670 -0.309378330 H10 H 0.379198830 0.791647390 -0.732837100 H11 H 0.098613960 0.711411250 0.148602550 H12 H 0.399663770 0.948051260 -0.274052090 H13 H 0.470543160 0.814541430 -1.165700050 H14 H -0.120303030 0.645604780 0.690506280 O1 O 0.340775370 1.065920390 -0.073847410 O2 O 0.433863140 0.890560080 -1.244952100 O3 O -0.342174850 0.668676030 1.193066790 N1 N 0.227213070 1.049933460 0.047201330 N2 N 0.293524670 0.925057370 -0.786855270 N3 N -0.259139530 0.767031040 0.949367920 N4 N 0.341168710 0.972030300 -0.176598090 N5 N 0.407480910 0.847154470 -1.010655960 N6 N -0.145183460 0.689127980 0.725567840 #END data_T2_01314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3083 _cell_length_b 40.6646 _cell_length_c 13.5036 _cell_angle_alpha 90.0 _cell_angle_beta 98.0605 _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 0.537462330 0.833140740 0.020543560 C2 C 0.519303750 0.815820230 0.118578650 C3 C 0.392683630 0.801228540 0.141318980 C4 C 0.398363700 0.786656580 0.234997470 C5 C 0.351071480 0.759758730 0.376932840 C6 C 0.591156050 0.867874360 0.049165100 C7 C 0.524956130 0.897064350 0.013535500 C8 C 0.591081100 0.926282670 0.048823540 C9 C 0.655349130 0.980198810 0.082985860 C10 C 0.662931010 0.815749860 -0.019831890 C11 C 0.657065720 0.801099710 -0.113459740 C12 C 0.783534110 0.786465020 -0.136180190 C13 C 0.959169180 0.759444830 -0.209074890 C14 C 0.772889760 0.833177990 0.146725420 C15 C 0.647400210 0.815840530 0.187234170 C16 C 0.653248680 0.801269770 0.280973670 C17 C 0.526757940 0.786676890 0.303812620 C18 C 0.719253210 0.867894680 0.117821170 C19 C 0.785523800 0.897105540 0.153191780 C20 C 0.719475480 0.926303070 0.117638970 C21 C 0.791028300 0.815770130 0.048824200 C22 C 0.917631900 0.801140970 0.026195800 C23 C 0.911928150 0.786485320 -0.067365240 H1 H 0.437961700 0.833124710 -0.032781640 H2 H 0.293761290 0.801211190 0.088288350 H3 H 0.426027600 0.897047140 -0.039489160 H4 H 0.558129880 0.801082800 -0.166477480 H5 H 0.190571280 0.765931100 0.252352250 H6 H 0.469146380 0.967744380 -0.016764950 H7 H 0.747277170 0.765639340 -0.284130270 H8 H 0.872385120 0.833193470 0.200055690 H9 H 0.752185910 0.801283590 0.333989960 H10 H 0.884454940 0.897119530 0.206213930 H11 H 1.016556100 0.801155420 0.079224750 H12 H 0.562966880 0.765990000 0.451944550 H13 H 0.841543940 0.967803530 0.182825730 H14 H 1.119673910 0.765698900 -0.084538680 O1 O 0.289503600 0.744899180 0.436313180 O2 O 0.655403370 1.009967420 0.082836370 O3 O 1.020702310 0.744512760 -0.268323610 N1 N 0.294484600 0.770284880 0.281044000 N2 N 0.555048500 0.959058270 0.029326720 N3 N 0.815218760 0.770022200 -0.220773590 N4 N 0.495046780 0.770316600 0.388538740 N5 N 0.755610260 0.959090020 0.136822010 N6 N 1.015780840 0.770053870 -0.113278330 #END data_T2_01315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 7.3466 _cell_length_b 22.8098 _cell_length_c 32.0386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.835435950 0.664613760 0.908658510 C2 C 0.873625080 0.612852870 0.879591590 C3 C 0.743272690 0.578594830 0.859622660 C4 C 0.805952540 0.533323890 0.834322700 C5 C 0.837354200 0.454568540 0.789961540 C6 C 0.931176680 0.650490600 0.949847660 C7 C 0.849223700 0.647879490 0.988968760 C8 C 0.960320300 0.634269200 1.022771130 C9 C 1.081075490 0.613952990 1.087483100 C10 C 0.936384930 0.717121740 0.890050040 C11 C 0.858798810 0.770527340 0.878874910 C12 C 0.974258450 0.812944750 0.862365780 C13 C 1.103064700 0.896031140 0.834221060 C14 C 1.178901250 0.645043910 0.899178630 C15 C 1.060504970 0.602205000 0.874433610 C16 C 1.123411170 0.556935530 0.849130570 C17 C 0.993266880 0.522651290 0.829152700 C18 C 1.118057750 0.639842590 0.944689680 C19 C 1.229366100 0.626219860 0.978476490 C20 C 1.147635020 0.623596420 1.017601210 C21 C 1.123266110 0.706473750 0.884891990 C22 C 1.238939100 0.748867810 0.868382810 C23 C 1.161572400 0.802272180 0.857195770 H1 H 0.690277020 0.672882610 0.912664400 H2 H 0.598946260 0.586824300 0.863604670 H3 H 0.704894620 0.656104400 0.992950490 H4 H 0.714466600 0.778746960 0.882856500 H5 H 0.580059550 0.486968790 0.807087870 H6 H 0.803190370 0.632891690 1.079470030 H7 H 0.823312180 0.891123400 0.847601430 H8 H 1.324057580 0.636771410 0.895171650 H9 H 1.267742350 0.548717850 0.845145250 H10 H 1.373694700 0.617997730 0.974490930 H11 H 1.383265000 0.740640440 0.864397300 H12 H 1.123347620 0.456013670 0.792092740 H13 H 1.346479600 0.601937780 1.064475320 H14 H 1.366601350 0.860168700 0.832607140 O1 O 0.802974830 0.414024200 0.766891290 O2 O 1.096046770 0.605691290 1.124647730 O3 O 1.122470310 0.944857270 0.820099340 N1 N 0.715451250 0.491679130 0.810367670 N2 N 0.924159940 0.628164980 1.065149330 N3 N 0.942991160 0.869716310 0.848276180 N4 N 1.008051310 0.475007670 0.802291700 N5 N 1.216759910 0.611493140 1.057073370 N6 N 1.235591420 0.853044580 0.840200120 #END data_T2_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 _cell_length_a 26.5275 _cell_length_b 7.4927 _cell_length_c 12.2877 _cell_angle_alpha 90.0 _cell_angle_beta 76.8119 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342712890 1.196525070 0.629648620 C2 C 0.306645060 1.306278520 0.720015110 C3 C 0.259289480 1.249948050 0.785067910 C4 C 0.232160460 1.370201030 0.863157300 C5 C 0.173251800 1.515061430 1.001577510 C6 C 0.351151460 1.307195990 0.522395410 C7 C 0.341221260 1.251647270 0.421239450 C8 C 0.351531840 1.372676590 0.333083390 C9 C 0.361725010 1.518954640 0.164695570 C10 C 0.394971640 1.190925600 0.662390220 C11 C 0.421876570 1.037613770 0.678992690 C12 C 0.469028150 1.060855870 0.708632660 C13 C 0.547213130 1.026659760 0.757654450 C14 C 0.378722000 1.510682440 0.652822780 C15 C 0.326237760 1.477211750 0.732624080 C16 C 0.299143510 1.597649110 0.810716440 C17 C 0.251798710 1.541531640 0.875795680 C18 C 0.370744220 1.478130440 0.535004390 C19 C 0.381075620 1.599352060 0.446888450 C20 C 0.371170030 1.544007750 0.345721560 C21 C 0.414564430 1.361860080 0.674999370 C22 C 0.461730680 1.385316730 0.704641310 C23 C 0.488666380 1.232186040 0.721271000 H1 H 0.327492800 1.063755640 0.619856640 H2 H 0.244162580 1.117926800 0.775332270 H3 H 0.326090540 1.119631160 0.411505840 H4 H 0.406741400 0.905603670 0.669261010 H5 H 0.160613720 1.252952560 0.952801820 H6 H 0.333166460 1.256509870 0.186631470 H7 H 0.502970570 0.805822320 0.729507520 H8 H 0.393938850 1.643455430 0.662618720 H9 H 0.314279550 1.729654440 0.820457520 H10 H 0.396207920 1.731362430 0.456631450 H11 H 0.476858680 1.517333380 0.714385660 H12 H 0.217572500 1.749881540 0.989458310 H13 H 0.390126360 1.753437940 0.223286490 H14 H 0.559929930 1.302751690 0.766161630 O1 O 0.135298140 1.547750890 1.074528270 O2 O 0.361940700 1.552415520 0.068210850 O3 O 0.584962700 0.960469060 0.781255430 N1 N 0.184848830 1.358042160 0.939945970 N2 N 0.346245210 1.361379120 0.223285430 N3 N 0.505084250 0.939814860 0.731046800 N4 N 0.215525370 1.625674250 0.959688120 N5 N 0.376921440 1.629011820 0.243027660 N6 N 0.535760590 1.207447580 0.750789280 #END data_T2_01317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.405 _cell_length_b 15.8405 _cell_length_c 12.0023 _cell_angle_alpha 90.0 _cell_angle_beta 48.4995 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326138340 0.477508970 0.172192450 C2 C 0.362428330 0.484118450 0.133627450 C3 C 0.386085030 0.552342410 0.064640210 C4 C 0.417895460 0.546125410 0.039115080 C5 C 0.473051050 0.567147150 -0.027002350 C6 C 0.328075570 0.397232580 0.096319030 C7 C 0.322844710 0.392380870 -0.004066310 C8 C 0.325757260 0.313070870 -0.060979850 C9 C 0.327576140 0.199200590 -0.185005250 C10 C 0.297817720 0.460599570 0.339562210 C11 C 0.267153150 0.509048780 0.443712520 C12 C 0.244627920 0.483057310 0.591383290 C13 C 0.199500390 0.467593690 0.844937320 C14 C 0.340630000 0.345052490 0.249565530 C15 C 0.370313200 0.412048690 0.175726400 C16 C 0.402123960 0.405743010 0.150274930 C17 C 0.425798660 0.473888160 0.081311960 C18 C 0.335960520 0.325162340 0.138418030 C19 C 0.338883870 0.245780020 0.081569230 C20 C 0.333660530 0.240833360 -0.018783310 C21 C 0.305702660 0.388529350 0.381661440 C22 C 0.283192230 0.362448650 0.529347330 C23 C 0.252531070 0.410820200 0.633580180 H1 H 0.320015010 0.533489480 0.139489410 H2 H 0.379992110 0.608003670 0.032142350 H3 H 0.316754580 0.448042940 -0.036573470 H4 H 0.261066240 0.564711660 0.411194210 H5 H 0.449787580 0.658735880 -0.068092770 H6 H 0.316601230 0.321878810 -0.212732640 H7 H 0.199355610 0.567602150 0.730168740 H8 H 0.346755710 0.289073670 0.282262580 H9 H 0.408210320 0.350084400 0.182803650 H10 H 0.344972970 0.190122160 0.114088790 H11 H 0.289284470 0.306791240 0.561855620 H12 H 0.472710160 0.449218280 0.054295090 H13 H 0.339523010 0.112360490 -0.090342800 H14 H 0.222277800 0.358083360 0.852556250 O1 O 0.501327530 0.598701960 -0.075165430 O2 O 0.326391750 0.156261040 -0.265126040 O3 O 0.172400700 0.479008190 0.973310510 N1 N 0.446810990 0.601178410 -0.025769140 N2 N 0.322235510 0.286088760 -0.161079800 N3 N 0.212560360 0.515918610 0.720884960 N4 N 0.459156390 0.488338020 0.040145870 N5 N 0.334581150 0.173248320 -0.095165630 N6 N 0.224905950 0.403078190 0.786799620 #END data_T2_01318 loop_ _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 9.6079 _cell_length_b 21.8686 _cell_length_c 12.2604 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458270940 0.604675360 0.586451480 C2 C 0.299598760 0.598964380 0.585373080 C3 C 0.223668660 0.546984010 0.612743990 C4 C 0.079387730 0.551058760 0.606547770 C5 C -0.157064770 0.534099660 0.609745810 C6 C 0.500261610 0.624751090 0.471552920 C7 C 0.593087700 0.594453900 0.403185140 C8 C 0.617609190 0.620221410 0.301236470 C9 C 0.692697570 0.643300170 0.127733550 C10 C 0.491827650 0.658527190 0.661608720 C11 C 0.577514870 0.656624310 0.753072370 C12 C 0.594885670 0.710790760 0.810998330 C13 C 0.656769680 0.786281530 0.932561640 C14 C 0.336709890 0.704424620 0.526739940 C15 C 0.233457510 0.653238110 0.552884010 C16 C 0.089128190 0.657383950 0.546656890 C17 C 0.013092650 0.605458670 0.573983240 C18 C 0.434119860 0.679025140 0.439063490 C19 C 0.458545560 0.704854940 0.337097390 C20 C 0.551313940 0.674621370 0.268671530 C21 C 0.425685790 0.712801290 0.629119440 C22 C 0.442973600 0.767024710 0.686984770 C23 C 0.528590780 0.765190570 0.778433910 H1 H 0.509641670 0.562517560 0.611686600 H2 H 0.274756990 0.505071250 0.637844550 H3 H 0.644168010 0.552538550 0.428281990 H4 H 0.628586180 0.614705900 0.778164550 H5 H -0.014063370 0.465387130 0.652481910 H6 H 0.763906990 0.565363860 0.211203320 H7 H 0.730982900 0.696256830 0.948028410 H8 H 0.285330960 0.746580290 0.501503720 H9 H 0.038052700 0.699303150 0.521574520 H10 H 0.407462260 0.746771620 0.312011320 H11 H 0.391881770 0.808938480 0.661893600 H12 H -0.206346500 0.623169020 0.558031290 H13 H 0.571626630 0.723146540 0.116752890 H14 H 0.538702070 0.854039160 0.853576330 O1 O -0.269336540 0.509713680 0.620503740 O2 O 0.752488540 0.641030570 0.040919000 O3 O 0.709229390 0.812946990 1.008695290 N1 N -0.025615100 0.508917960 0.627555850 N2 N 0.702072110 0.602430090 0.214783750 N3 N 0.671310290 0.724869160 0.903975730 N4 N -0.129173290 0.593895010 0.576687480 N5 N 0.598513250 0.687406960 0.163914960 N6 N 0.567751350 0.809846170 0.853107220 #END data_T2_01319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.9521 _cell_length_b 31.2726 _cell_length_c 14.6978 _cell_angle_alpha 90.0 _cell_angle_beta 113.4033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013950030 0.655126900 0.993807870 C2 C -0.059301380 0.618189650 1.002015300 C3 C -0.173371470 0.612665850 0.944253210 C4 C -0.225109850 0.576787190 0.963300180 C5 C -0.347824870 0.523825160 0.964931360 C6 C 0.065352330 0.675609170 1.096679190 C7 C 0.056110360 0.718378330 1.118539180 C8 C 0.109234340 0.730802840 1.217223260 C9 C 0.180055250 0.766985500 1.365818680 C10 C 0.111675710 0.634650470 0.976174770 C11 C 0.141355100 0.642966650 0.896689050 C12 C 0.233402130 0.620927440 0.893998310 C13 C 0.376054810 0.593502240 0.855494810 C14 C 0.124895570 0.601124580 1.130467190 C15 C 0.001064380 0.588806980 1.076371770 C16 C -0.050579720 0.552897520 1.095504140 C17 C -0.164603770 0.547336180 1.037829480 C18 C 0.125718400 0.646226320 1.171036230 C19 C 0.178903220 0.658609320 1.269791640 C20 C 0.169740450 0.701351840 1.291752910 C21 C 0.172041810 0.605267560 1.050531730 C22 C 0.264147300 0.583198040 1.047940820 C23 C 0.293908150 0.591476500 0.968527430 H1 H -0.032941960 0.677949120 0.936051880 H2 H -0.219984620 0.635357640 0.886822210 H3 H 0.009489930 0.741069530 1.061109590 H4 H 0.094726260 0.665657340 0.839261310 H5 H -0.400313020 0.575348130 0.865061300 H6 H 0.082972230 0.797962860 1.232072790 H7 H 0.262386450 0.639132460 0.764864600 H8 H 0.171780860 0.578301210 1.188222940 H9 H -0.003951480 0.530204110 1.152925180 H10 H 0.225524330 0.635915370 1.327214110 H11 H 0.310760430 0.560503700 1.105365550 H12 H -0.224820880 0.489928140 1.081226780 H13 H 0.258466720 0.712543260 1.448238560 H14 H 0.437880210 0.553713110 0.981031390 O1 O -0.432298750 0.502709610 0.945253280 O2 O 0.202475850 0.795100240 1.427296650 O3 O 0.438113620 0.586483370 0.813644330 N1 N -0.335135070 0.561809560 0.920678870 N2 N 0.116909580 0.770038950 1.263978540 N3 N 0.284751520 0.621482080 0.826977490 N4 N -0.240619660 0.515804710 1.037099590 N5 N 0.211424460 0.724034060 1.380399500 N6 N 0.379266580 0.575477080 0.943398350 #END data_T2_01320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5873 _cell_length_b 22.1743 _cell_length_c 26.8758 _cell_angle_alpha 90.0 _cell_angle_beta 78.2346 _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 0.125757250 1.120562620 0.407175780 C2 C 0.020924140 1.084146470 0.412054940 C3 C -0.059242730 1.078142040 0.455850260 C4 C -0.148938570 1.042894560 0.452485200 C5 C -0.310317880 0.990596750 0.466869250 C6 C 0.218623850 1.076480030 0.388125900 C7 C 0.304728690 1.064020200 0.411799440 C8 C 0.381344860 1.022321570 0.388304350 C9 C 0.526900840 0.958126720 0.365535350 C10 C 0.126148010 1.165500420 0.363954970 C11 C 0.134449910 1.227893410 0.367310140 C12 C 0.133234670 1.261065500 0.323493710 C13 C 0.135139240 1.335051180 0.263220610 C14 C 0.108834490 1.068550160 0.323254940 C15 C 0.011716610 1.055846510 0.366393480 C16 C -0.077972330 1.020576070 0.362968810 C17 C -0.158167590 1.014528820 0.406717580 C18 C 0.209416260 1.048179810 0.342464180 C19 C 0.285998670 1.006453590 0.318917080 C20 C 0.372115950 0.993955610 0.342536690 C21 C 0.116940290 1.137200240 0.318293190 C22 C 0.115720180 1.170327040 0.274428300 C23 C 0.124005690 1.232699870 0.277726180 H1 H 0.132906470 1.142543220 0.442643870 H2 H -0.052130740 1.100004240 0.491112430 H3 H 0.311836530 1.085878760 0.447063710 H4 H 0.141553290 1.249747640 0.402576850 H5 H -0.260801420 1.040518450 0.524651610 H6 H 0.505680040 1.010796900 0.431877440 H7 H 0.146996730 1.355866130 0.338213790 H8 H 0.101679830 1.046567130 0.287788600 H9 H -0.085083230 0.998725580 0.327701650 H10 H 0.278883760 0.984599500 0.283651960 H11 H 0.108601400 1.148468540 0.239165500 H12 H -0.287569480 0.958246090 0.391906870 H13 H 0.478913940 0.928525260 0.299132060 H14 H 0.120231060 1.273593600 0.205468670 O1 O -0.396888690 0.969548550 0.487449710 O2 O 0.609840620 0.930516790 0.365593720 O3 O 0.138720050 1.383741290 0.242575190 N1 N -0.241681500 1.027692550 0.488009810 N2 N 0.475266220 0.999884830 0.401233950 N3 N 0.139795100 1.322654460 0.313618760 N4 N -0.256097950 0.983383030 0.416517100 N5 N 0.460849500 0.955574950 0.329741390 N6 N 0.125378220 1.278344700 0.242126080 #END data_T2_01321 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 25.9924 _cell_length_b 25.9924 _cell_length_c 14.7551 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395048470 0.451057060 0.154472630 C2 C 0.437284120 0.413092860 0.181667250 C3 C 0.478702350 0.423571910 0.238525580 C4 C 0.513110420 0.383659370 0.255027380 C5 C 0.579684050 0.331999200 0.303090430 C6 C 0.395224070 0.452722410 0.050842900 C7 C 0.401274930 0.496532000 -0.002332420 C8 C 0.400301670 0.489956700 -0.095886600 C9 C 0.401571170 0.499822020 -0.250928370 C10 C 0.344087110 0.426045280 0.181809640 C11 C 0.307150140 0.447414340 0.238785730 C12 C 0.263181530 0.418391640 0.255415710 C13 C 0.185100790 0.386826840 0.303732670 C14 C 0.382553430 0.361403310 0.082663570 C15 C 0.430485450 0.364312180 0.142595840 C16 C 0.464873070 0.324345470 0.159049210 C17 C 0.506295940 0.334765280 0.215865190 C18 C 0.388425430 0.403941440 0.011771150 C19 C 0.387445590 0.397304500 -0.081809520 C20 C 0.393487280 0.441062540 -0.135049080 C21 C 0.337288430 0.377264250 0.142738000 C22 C 0.293320900 0.348187420 0.159308880 C23 C 0.256367030 0.369497660 0.216253630 H1 H 0.400330960 0.488946700 0.184821780 H2 H 0.483947900 0.461245250 0.268705020 H3 H 0.406524510 0.534204890 0.027846630 H4 H 0.312404450 0.485086790 0.268964080 H5 H 0.573436210 0.409177890 0.344292830 H6 H 0.410368040 0.562820790 -0.162912350 H7 H 0.212199830 0.459369070 0.344891730 H8 H 0.377274300 0.323512830 0.052315860 H9 H 0.459617540 0.286671220 0.128878670 H10 H 0.382194010 0.359629800 -0.111980490 H11 H 0.288073940 0.310512360 0.129136740 H12 H 0.553671590 0.267365010 0.230706440 H13 H 0.390602280 0.421008150 -0.276499400 H14 H 0.192434690 0.317556560 0.231303660 O1 O 0.618329720 0.316971150 0.340445900 O2 O 0.404144210 0.518771620 -0.325734210 O3 O 0.143867740 0.382892160 0.341240680 N1 N 0.557579730 0.380850310 0.307176030 N2 N 0.405055520 0.524564650 -0.167256790 N3 N 0.219685650 0.427804870 0.307710560 N4 N 0.546934930 0.304473810 0.246001560 N5 N 0.394411060 0.448188100 -0.228431390 N6 N 0.209041090 0.351428200 0.246536120 #END data_T2_01322 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 27.3996 _cell_length_b 15.465 _cell_length_c 9.745 _cell_angle_alpha 90.0 _cell_angle_beta 43.0346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340455170 0.441613480 0.720564610 C2 C 0.336593850 0.537978650 0.693891910 C3 C 0.384161040 0.583112260 0.512849700 C4 C 0.371344560 0.670915840 0.520238780 C5 C 0.374063830 0.814346690 0.451606000 C6 C 0.342583400 0.435818970 0.872839800 C7 C 0.395194570 0.395040290 0.842294850 C8 C 0.387417050 0.396905420 1.000223530 C9 C 0.399430550 0.381725010 1.209416180 C10 C 0.268701950 0.402931490 0.824254870 C11 C 0.259189490 0.334524090 0.752817350 C12 C 0.189274270 0.308759280 0.869832700 C13 C 0.086606880 0.242589070 1.003510830 C14 C 0.233003830 0.517499090 1.055863740 C15 C 0.278129410 0.579267940 0.876328680 C16 C 0.265236660 0.667100370 0.883950130 C17 C 0.312744180 0.712301140 0.703099620 C18 C 0.284118660 0.477108600 1.055277720 C19 C 0.276268970 0.479029430 1.213398970 C20 C 0.328816680 0.438290890 1.183084820 C21 C 0.210237100 0.444221140 1.006692830 C22 C 0.140264630 0.418512740 1.123919520 C23 C 0.130673990 0.350144420 1.052693190 H1 H 0.385868020 0.409544940 0.578855150 H2 H 0.429308720 0.551218120 0.371955500 H3 H 0.440345290 0.363151870 0.701395330 H4 H 0.304343890 0.302642240 0.611911780 H5 H 0.451665780 0.726039300 0.223313390 H6 H 0.474885100 0.329965370 0.917097530 H7 H 0.188499150 0.202605410 0.728565950 H8 H 0.187593030 0.549572960 1.197567170 H9 H 0.220079240 0.698982870 1.024850150 H10 H 0.231114550 0.510917540 1.354293830 H11 H 0.095113840 0.450407170 1.264809130 H12 H 0.281700850 0.846073780 0.753684430 H13 H 0.304919440 0.449998090 1.447470970 H14 H 0.018534170 0.322638740 1.258939550 O1 O 0.391745880 0.882126750 0.363213910 O2 O 0.422238180 0.361900960 1.274462130 O3 O 0.046090340 0.194630700 1.026824710 N1 N 0.407281460 0.733922870 0.371507470 N2 N 0.429005900 0.363451700 1.020453330 N3 N 0.161127250 0.244304020 0.844135260 N4 N 0.315742950 0.798569970 0.657150820 N5 N 0.337467610 0.428099300 1.306096420 N6 N 0.069588770 0.308951610 1.129778560 #END data_T2_01323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.1784 _cell_length_b 17.8347 _cell_length_c 12.3994 _cell_angle_alpha 90.0 _cell_angle_beta 64.3029 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338407300 0.555075370 0.177439740 C2 C 0.268971430 0.542896640 0.241346440 C3 C 0.238277150 0.476511630 0.243369140 C4 C 0.174664520 0.476821140 0.306878370 C5 C 0.071627540 0.448275560 0.397228160 C6 C 0.348529110 0.621343390 0.092604700 C7 C 0.384741230 0.620934690 -0.030479280 C8 C 0.388054150 0.687237460 -0.092097980 C9 C 0.408535960 0.780483150 -0.232667330 C10 C 0.357687380 0.582141200 0.273192500 C11 C 0.401581270 0.548752050 0.301987660 C12 C 0.412573730 0.582061980 0.392290480 C13 C 0.447225980 0.614414040 0.532110770 C14 C 0.279860870 0.673752270 0.286839350 C15 C 0.237116360 0.607468920 0.300870870 C16 C 0.173479540 0.607860160 0.364449830 C17 C 0.142735360 0.541543500 0.366541260 C18 C 0.316673800 0.685916090 0.152129400 C19 C 0.319942840 0.752284500 0.090602780 C20 C 0.356124900 0.751960020 -0.032435270 C21 C 0.325832030 0.646713900 0.332717390 C22 C 0.336783280 0.680101220 0.423068790 C23 C 0.380644690 0.646784200 0.451953270 H1 H 0.363148710 0.504918280 0.131204880 H2 H 0.262882690 0.426642110 0.197404940 H3 H 0.409343030 0.571063620 -0.076445310 H4 H 0.426178850 0.498879300 0.256019040 H5 H 0.138000810 0.368453210 0.296756720 H6 H 0.446446320 0.672592110 -0.279911940 H7 H 0.481853410 0.520546040 0.420253900 H8 H 0.255115810 0.723907280 0.333074870 H9 H 0.148880810 0.657729770 0.410428480 H10 H 0.295340470 0.802152640 0.136579580 H11 H 0.312176860 0.729967990 0.469042630 H12 H 0.045393100 0.556174480 0.469803390 H13 H 0.353839820 0.860314250 -0.106865560 H14 H 0.389246590 0.708268410 0.593298890 O1 O 0.023543290 0.414640840 0.430648720 O2 O 0.428671880 0.814109730 -0.326764720 O3 O 0.475170350 0.614401670 0.592864800 N1 N 0.130687820 0.421590940 0.326922510 N2 N 0.419196330 0.706075210 -0.212487910 N3 N 0.452329180 0.563867760 0.442407590 N4 N 0.080811960 0.522692480 0.420120750 N5 N 0.369320140 0.807176690 -0.119289870 N6 N 0.402452990 0.664969290 0.535606030 #END data_T2_01324 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 17.6356 _cell_length_b 17.6356 _cell_length_c 38.0043 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.093551730 0.338501700 0.427092670 C2 C -0.072384580 0.422540350 0.425420450 C3 C -0.001132940 0.453044800 0.432314930 C4 C 0.006623540 0.531284860 0.429337590 C5 C 0.048660050 0.654850330 0.428160050 C6 C -0.159796840 0.332657880 0.452934090 C7 C -0.162060930 0.287573330 0.482972880 C8 C -0.227839630 0.290202620 0.503141700 C9 C -0.321514200 0.274219170 0.544676820 C10 C -0.125739230 0.318365950 0.390903100 C11 C -0.099346490 0.261285600 0.368777760 C12 C -0.136456480 0.251920710 0.336769060 C13 C -0.177217720 0.213804260 0.282005080 C14 C -0.206539770 0.423407600 0.409521940 C15 C -0.133861560 0.468737620 0.415860180 C16 C -0.126185190 0.547016350 0.412868060 C17 C -0.054996350 0.577589540 0.419755070 C18 C -0.221274220 0.378855480 0.443373800 C19 C -0.287114400 0.381545990 0.463525810 C20 C -0.289459680 0.336507460 0.493559260 C21 C -0.187216610 0.364563600 0.381342760 C22 C -0.224399330 0.355257700 0.349330880 C23 C -0.198076240 0.298225260 0.327186540 H1 H -0.045798620 0.302620400 0.434518930 H2 H 0.046345380 0.417361930 0.439695120 H3 H -0.114580470 0.251894850 0.490354690 H4 H -0.051863650 0.225612100 0.376161570 H5 H 0.121231140 0.564554670 0.441223430 H6 H -0.217667170 0.216079960 0.547892720 H7 H -0.085552080 0.160785800 0.307416650 H8 H -0.254290260 0.459293150 0.402096440 H9 H -0.173664930 0.582690980 0.405481260 H10 H -0.334592060 0.417224910 0.456140600 H11 H -0.271874960 0.390941410 0.341947740 H12 H -0.057491620 0.698857320 0.413430270 H13 H -0.396390950 0.350381230 0.520099320 H14 H -0.264276040 0.295087470 0.279623800 O1 O 0.088888270 0.710301800 0.430155570 O2 O -0.356235710 0.252596530 0.570256170 O3 O -0.182704900 0.179978600 0.254405840 N1 N 0.068242320 0.579333970 0.434225040 N2 N -0.248754260 0.253383980 0.534004790 N3 N -0.125191450 0.201647350 0.309073000 N4 N -0.028012880 0.651665570 0.419256350 N5 N -0.345009360 0.325715970 0.519036260 N6 N -0.221446570 0.273979360 0.294104340 #END data_T2_01325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.9098 _cell_length_b 7.8981 _cell_length_c 19.283 _cell_angle_alpha 90.0 _cell_angle_beta 69.2146 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367688910 0.524619090 0.397649910 C2 C 0.395513100 0.618774980 0.418652790 C3 C 0.429041610 0.560346080 0.408039330 C4 C 0.450543530 0.665445560 0.431004690 C5 C 0.495478150 0.788008380 0.458744270 C6 C 0.335628560 0.510848750 0.468876790 C7 C 0.318792890 0.361642700 0.500512210 C8 C 0.289917690 0.375951700 0.565730000 C9 C 0.241879150 0.330961290 0.671437790 C10 C 0.357285000 0.643211010 0.346257210 C11 C 0.358672700 0.605325570 0.274778560 C12 C 0.348028410 0.730985110 0.236855570 C13 C 0.333638580 0.891506030 0.152206570 C14 C 0.346279830 0.815574830 0.457380500 C15 C 0.383864350 0.777084300 0.451152220 C16 C 0.405346590 0.882368360 0.474147520 C17 C 0.438867710 0.824122980 0.463579630 C18 C 0.323979730 0.669158990 0.501376540 C19 C 0.295097680 0.683668440 0.566621090 C20 C 0.278241810 0.534629230 0.598305210 C21 C 0.345636210 0.801521500 0.378756850 C22 C 0.334977570 0.927349320 0.340887210 C23 C 0.336352600 0.889662200 0.269430410 H1 H 0.376737910 0.401653640 0.372407050 H2 H 0.438037340 0.438087630 0.382933100 H3 H 0.327790140 0.239382860 0.475409340 H4 H 0.367671660 0.483063700 0.249679790 H5 H 0.500707950 0.547931590 0.408863760 H6 H 0.268535350 0.129505450 0.603580770 H7 H 0.352549260 0.642692640 0.128225160 H8 H 0.337232670 0.938540720 0.482625060 H9 H 0.396349670 1.004637490 0.499240410 H10 H 0.286102260 0.805936170 0.591717310 H11 H 0.325983650 1.049614900 0.365987750 H12 H 0.466843360 1.008160890 0.503344540 H13 H 0.234670080 0.589734720 0.698061100 H14 H 0.318683930 1.102920970 0.222706630 O1 O 0.523516460 0.811878480 0.465068370 O2 O 0.218570640 0.262305630 0.720811210 O3 O 0.328921710 0.936348550 0.096461470 N1 N 0.484701820 0.647143250 0.428807810 N2 N 0.267533840 0.255751420 0.610949290 N3 N 0.346108470 0.735757720 0.166319700 N4 N 0.466463270 0.895010120 0.479692440 N5 N 0.249295370 0.503618240 0.661834290 N6 N 0.327870020 0.983624980 0.217204520 #END data_T2_01326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.1584 _cell_length_b 12.9518 _cell_length_c 29.6346 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778533090 0.802470750 0.191799580 C2 C 0.718843320 0.841585930 0.152316660 C3 C 0.626934780 0.811226150 0.142245890 C4 C 0.584563720 0.856045410 0.104692190 C5 C 0.484737010 0.905925490 0.047374160 C6 C 0.869189450 0.759085500 0.171088230 C7 C 0.903725810 0.659331000 0.176799930 C8 C 0.987831920 0.634747300 0.155036190 C9 C 1.121423290 0.556549440 0.126865150 C10 C 0.807855770 0.898228800 0.218569960 C11 C 0.790785900 0.915490140 0.264201250 C12 C 0.823265400 1.007952980 0.282365550 C13 C 0.861570370 1.145777720 0.327884380 C14 C 0.866697700 0.936240770 0.142916520 C15 C 0.766813910 0.914370370 0.125719410 C16 C 0.724513130 0.959279380 0.088143450 C17 C 0.632645760 0.928999110 0.078033100 C18 C 0.917160330 0.831870290 0.144490760 C19 C 1.001305020 0.807385820 0.122696860 C20 C 1.035914160 0.707700920 0.128376960 C21 C 0.855826600 0.971013780 0.191972490 C22 C 0.888364710 1.063543960 0.210098460 C23 C 0.871347370 1.080906560 0.255706560 H1 H 0.741270100 0.745935520 0.212457690 H2 H 0.589888000 0.755020710 0.162791170 H3 H 0.866675490 0.603122800 0.197342290 H4 H 0.753731680 0.859278420 0.284740240 H5 H 0.443558370 0.797039070 0.096174470 H6 H 1.026451020 0.477187940 0.168952550 H7 H 0.788535720 1.016630130 0.352979200 H8 H 0.903956270 0.992775140 0.122256140 H9 H 0.761561960 1.015498190 0.067606010 H10 H 1.038350410 0.863601890 0.102156570 H11 H 0.925406710 1.119756340 0.189554780 H12 H 0.583015850 1.008634500 0.018852120 H13 H 1.165910180 0.688783660 0.091630900 H14 H 0.927995140 1.228224710 0.275657010 O1 O 0.416333120 0.913327460 0.023082310 O2 O 1.181929780 0.493228360 0.118675950 O3 O 0.869432970 1.201753560 0.360380410 N1 N 0.495721110 0.843700500 0.085436590 N2 N 1.040943760 0.544511670 0.153506820 N3 N 0.818428370 1.049080880 0.325644980 N4 N 0.570829150 0.957660060 0.043792970 N5 N 1.116051590 0.658471000 0.111862940 N6 N 0.893536190 1.163040530 0.284001150 #END data_T2_01327 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 12.5475 _cell_length_b 42.0691 _cell_length_c 12.4613 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001365010 0.104877870 0.165298160 C2 C 0.017524830 0.086015780 0.268974750 C3 C 0.110568790 0.084940120 0.329665030 C4 C 0.109208030 0.066300670 0.421870200 C5 C 0.147924470 0.039561650 0.578279620 C6 C -0.033571740 0.080774290 0.080388030 C7 C 0.016506290 0.075286500 -0.017530600 C8 C -0.027838700 0.052236710 -0.083971240 C9 C -0.068457150 0.017362810 -0.220347780 C10 C -0.094746970 0.126483150 0.184862820 C11 C -0.096095610 0.159429940 0.174834230 C12 C -0.191875470 0.174824050 0.196313720 C13 C -0.327420050 0.210901740 0.222207950 C14 C -0.166629790 0.073636550 0.221343960 C15 C -0.073881420 0.069017390 0.299469210 C16 C -0.075363570 0.050363080 0.391695030 C17 C 0.017589270 0.049262770 0.452435620 C18 C -0.124978500 0.063775740 0.110882660 C19 C -0.169427920 0.040709070 0.044500230 C20 C -0.119457530 0.035198690 -0.053405920 C21 C -0.186153820 0.109484620 0.215357590 C22 C -0.282028740 0.124852660 0.236864510 C23 C -0.283494090 0.157786200 0.226879050 H1 H 0.072366200 0.118080670 0.141614120 H2 H 0.181156480 0.098071120 0.306114180 H3 H 0.087098840 0.088415660 -0.041078250 H4 H -0.025497320 0.172556960 0.151289950 H5 H 0.261307620 0.068469880 0.501425540 H6 H 0.063203310 0.048149190 -0.229724290 H7 H -0.173864800 0.225331680 0.175458770 H8 H -0.237626900 0.060432550 0.245032690 H9 H -0.145963240 0.037238020 0.415247100 H10 H -0.240022840 0.027582200 0.068055400 H11 H -0.352618190 0.111723590 0.260422550 H12 H -0.004424080 0.019052910 0.590077830 H13 H -0.202529880 -0.001267420 -0.141073670 H14 H -0.439597310 0.175914610 0.264108830 O1 O 0.194602230 0.029499970 0.656214590 O2 O -0.065602310 0.002812850 -0.304107490 O3 O -0.376970100 0.235529880 0.228086420 N1 N 0.186355230 0.060011350 0.499107540 N2 N 0.001060130 0.041000380 -0.184793120 N3 N -0.220697380 0.206732480 0.194174490 N4 N 0.043239340 0.033396780 0.546853150 N5 N -0.142055430 0.014385630 -0.137047290 N6 N -0.363813180 0.180117800 0.241920530 #END data_T2_01328 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 12.5549 _cell_length_b 10.7536 _cell_length_c 37.8522 _cell_angle_alpha 90.0 _cell_angle_beta 126.3506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625696290 0.226682010 0.608083390 C2 C 0.739516550 0.134968150 0.625008050 C3 C 0.798694950 0.105745460 0.604500800 C4 C 0.901329470 0.019618320 0.625276710 C5 C 1.071767790 -0.114518940 0.645592130 C6 C 0.515564500 0.153704440 0.604810060 C7 C 0.386387140 0.140223650 0.567312830 C8 C 0.300624770 0.069854340 0.571097550 C9 C 0.123373800 -0.035183110 0.560057010 C10 C 0.674873910 0.322180640 0.644667430 C11 C 0.679701630 0.450355320 0.640688510 C12 C 0.727986850 0.521673590 0.677999980 C13 C 0.798140130 0.678131930 0.728836770 C14 C 0.702991170 0.125478010 0.681539180 C15 C 0.781572650 0.079903130 0.664975430 C16 C 0.884242890 -0.006264320 0.685799790 C17 C 0.943483450 -0.035574680 0.665337030 C18 C 0.557620800 0.098638890 0.644777660 C19 C 0.471936160 0.028212560 0.648612670 C20 C 0.342778590 0.014660900 0.611157880 C21 C 0.716930420 0.267115170 0.684635100 C22 C 0.765249930 0.338344730 0.721987850 C23 C 0.770140720 0.466480770 0.718060210 H1 H 0.593031720 0.269450400 0.577038810 H2 H 0.766217410 0.148285050 0.573635660 H3 H 0.353911850 0.182754940 0.536446750 H4 H 0.647228480 0.492876820 0.609821260 H5 H 0.976210210 -0.009920270 0.587430950 H6 H 0.107949920 0.062722890 0.509124500 H7 H 0.725723660 0.715747760 0.663642920 H8 H 0.735660230 0.082703600 0.712583380 H9 H 0.916726680 -0.048779430 0.716668980 H10 H 0.504422120 -0.014310700 0.679480950 H11 H 0.797737380 0.295811620 0.752854930 H12 H 1.098474000 -0.170002860 0.703622200 H13 H 0.230212080 -0.097357810 0.625315920 H14 H 0.847984800 0.555665270 0.779834000 O1 O 1.154250310 -0.173354060 0.645749760 O2 O 0.013844160 -0.077929390 0.542900880 O3 O 0.825263510 0.779770860 0.745851290 N1 N 0.980320440 -0.029651220 0.614193720 N2 N 0.168166990 0.038283060 0.540945430 N3 N 0.745981590 0.649112880 0.685475340 N4 N 1.046168320 -0.115867050 0.676771150 N5 N 0.234014980 -0.047933560 0.603522800 N6 N 0.811829900 0.562896500 0.748052850 #END data_T2_01329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1369 _cell_length_b 14.2997 _cell_length_c 18.6988 _cell_angle_alpha 90.0 _cell_angle_beta 69.1576 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476987600 1.197555300 0.126369410 C2 C 0.507853400 1.295829550 0.134885360 C3 C 0.587032010 1.318674080 0.134278170 C4 C 0.602991660 1.412585790 0.142880870 C5 C 0.660046410 1.554884740 0.154753750 C6 C 0.398736140 1.181349420 0.197127230 C7 C 0.386144040 1.107915380 0.248877340 C8 C 0.310309430 1.105523840 0.309842170 C9 C 0.197955650 1.070086760 0.418340630 C10 C 0.447442920 1.201937250 0.058281170 C11 C 0.475830220 1.145841300 -0.006729430 C12 C 0.440990870 1.160797360 -0.062555630 C13 C 0.404300920 1.157380960 -0.169607150 C14 C 0.364488550 1.323974710 0.142741590 C15 C 0.446642470 1.364614350 0.143793410 C16 C 0.462520960 1.458591730 0.152398380 C17 C 0.541638470 1.481530550 0.151809600 C18 C 0.337524810 1.250134690 0.206035460 C19 C 0.261631790 1.247834640 0.266997750 C20 C 0.248956030 1.174468730 0.318771150 C21 C 0.386231600 1.270722610 0.067189300 C22 C 0.351318560 1.285759680 0.011391020 C23 C 0.379637790 1.229741940 -0.053626960 H1 H 0.524534290 1.144129240 0.119450980 H2 H 0.634305070 1.265548160 0.127391060 H3 H 0.433419490 1.054793330 0.241993830 H4 H 0.523108300 1.092723520 -0.013608540 H5 H 0.728800010 1.430047760 0.140096990 H6 H 0.305751550 0.986208740 0.381406760 H7 H 0.494674780 1.066143840 -0.156859710 H8 H 0.316944940 1.377404970 0.149661720 H9 H 0.415246970 1.511712480 0.159270740 H10 H 0.214360130 1.300959170 0.273873660 H11 H 0.304049120 1.338888260 0.018271570 H12 H 0.550850710 1.630015880 0.165994110 H13 H 0.127801060 1.186175500 0.407303400 H14 H 0.316724040 1.266110720 -0.130961830 O1 O 0.708494570 1.614430210 0.158844780 O2 O 0.152844520 1.031471020 0.475783780 O3 O 0.400990510 1.136468960 -0.231195800 N1 N 0.673588070 1.458782210 0.144869670 N2 N 0.277879170 1.043628950 0.370593690 N3 N 0.454575460 1.118378800 -0.132879380 N4 N 0.577749440 1.566479430 0.158817030 N5 N 0.182040640 1.151326520 0.384541390 N6 N 0.358736930 1.226076490 -0.118931900 #END data_T2_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 33.0417 _cell_length_b 14.6125 _cell_length_c 12.5556 _cell_angle_alpha 90.0 _cell_angle_beta 127.5063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177867870 0.747207250 0.640937530 C2 C 0.169034080 0.796304150 0.520773420 C3 C 0.206300950 0.838446620 0.518606220 C4 C 0.190466400 0.879560620 0.398923010 C5 C 0.184425180 0.955910380 0.229345290 C6 C 0.142861390 0.793867680 0.665802540 C7 C 0.158116110 0.833974130 0.785610060 C8 C 0.120263340 0.873040920 0.787928970 C9 C 0.073588070 0.945598740 0.843513000 C10 C 0.157096730 0.650163890 0.593265060 C11 C 0.184326800 0.569440130 0.652046190 C12 C 0.158454020 0.487649090 0.593317890 C13 C 0.133889580 0.337153400 0.536228620 C14 C 0.083384460 0.745344960 0.431871420 C15 C 0.117625550 0.795290740 0.407020440 C16 C 0.101729160 0.836385350 0.287217340 C17 C 0.138938360 0.878544830 0.284905510 C18 C 0.091452510 0.792854410 0.552048840 C19 C 0.053543260 0.831912930 0.554218600 C20 C 0.068735160 0.872025390 0.673911340 C21 C 0.105687830 0.649150510 0.479511190 C22 C 0.079754510 0.567379080 0.420656160 C23 C 0.106926080 0.486633240 0.479300660 H1 H 0.217799420 0.747996670 0.729292480 H2 H 0.246004210 0.839219210 0.606458980 H3 H 0.197819840 0.834753220 0.873459990 H4 H 0.224031060 0.570226980 0.739893170 H5 H 0.254605510 0.939667770 0.420639750 H6 H 0.153133260 0.930218830 0.982915790 H7 H 0.208342420 0.373197690 0.701578300 H8 H 0.043453570 0.744560110 0.343512620 H9 H 0.062026020 0.835592830 0.199364740 H10 H 0.013840550 0.831126810 0.466363260 H11 H 0.040052160 0.566600720 0.332798150 H12 H 0.105153120 0.936721800 0.089942320 H13 H 0.003680560 0.927271380 0.652219600 H14 H 0.058889610 0.370251680 0.370882400 O1 O 0.195316740 0.998353490 0.167180780 O2 O 0.062038860 0.985932950 0.905697530 O3 O 0.134554360 0.254325580 0.536169640 N1 N 0.216942390 0.926577410 0.362507170 N2 N 0.122027550 0.917750790 0.888446440 N3 N 0.173664660 0.396723810 0.625314120 N4 N 0.136451440 0.924990600 0.184402700 N5 N 0.041536590 0.916164560 0.710341720 N6 N 0.093173650 0.395137320 0.447209120 #END data_T2_01331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.7685 _cell_length_b 8.6905 _cell_length_c 22.3536 _cell_angle_alpha 90.0 _cell_angle_beta 135.294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373909000 0.464613190 0.957467720 C2 C 0.341889510 0.456307600 0.980765280 C3 C 0.298277310 0.550424830 0.948694390 C4 C 0.274473090 0.524395310 0.977989570 C5 C 0.221896420 0.528835030 1.005278250 C6 C 0.433871940 0.486801760 1.041185450 C7 C 0.467621700 0.606581000 1.059937670 C8 C 0.521197090 0.606205360 1.140062850 C9 C 0.611424910 0.657977100 1.261150470 C10 C 0.370069860 0.304508300 0.925102320 C11 C 0.350151380 0.271001550 0.846234330 C12 C 0.350041060 0.117304100 0.828713050 C13 C 0.341184170 -0.113894280 0.769583830 C14 C 0.409162070 0.250812010 1.066642320 C15 C 0.361070800 0.339978030 1.040167270 C16 C 0.337294510 0.313795130 1.069525940 C17 C 0.293698940 0.407795250 1.037529600 C18 C 0.453053380 0.370471610 1.100587900 C19 C 0.506639220 0.369948860 1.180770480 C20 C 0.540423070 0.489605380 1.199603210 C21 C 0.389251240 0.188177910 0.984504710 C22 C 0.389168790 0.034370910 0.967066600 C23 C 0.369266860 0.000704220 0.888252930 H1 H 0.359009140 0.554973540 0.911328170 H2 H 0.283462410 0.640255630 0.902811910 H3 H 0.452805810 0.696418650 1.014057840 H4 H 0.335334510 0.360847500 0.800357760 H5 H 0.208348880 0.683467070 0.919504400 H6 H 0.564964580 0.801688040 1.153752560 H7 H 0.317548800 0.095047480 0.703721830 H8 H 0.424060040 0.160456040 1.112782930 H9 H 0.352107040 0.223941380 1.115396690 H10 H 0.521450800 0.280101880 1.226643840 H11 H 0.403979700 -0.055467800 1.012943510 H12 H 0.264111660 0.345279490 1.092194980 H13 H 0.620728080 0.463498910 1.326442950 H14 H 0.373312740 -0.243139960 0.876413260 O1 O 0.187553200 0.563481610 1.003907870 O2 O 0.655946000 0.718746400 1.311573430 O3 O 0.330975700 -0.209377680 0.720485220 N1 N 0.231247820 0.595308450 0.959741540 N2 N 0.564819000 0.705902800 1.178858610 N3 N 0.333407020 0.044930640 0.757919130 N4 N 0.261280140 0.413169740 1.052747850 N5 N 0.594851270 0.523764640 1.271865220 N6 N 0.363439230 -0.137208010 0.850925620 #END data_T2_01332 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 35.9693 _cell_length_b 35.9693 _cell_length_c 35.9693 _cell_angle_alpha 119.5755 _cell_angle_beta 119.5755 _cell_angle_gamma 119.5755 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355173340 0.392010170 0.745969900 C2 C 0.285534910 0.326662100 0.719592130 C3 C 0.399946860 0.443935030 0.865178960 C4 C 0.308833350 0.356582880 0.811437420 C5 C 0.230410420 0.284699900 0.799281840 C6 C 0.282363160 0.278419220 0.638703790 C7 C 0.394111290 0.355116900 0.716264980 C8 C 0.300327230 0.227177770 0.594475030 C9 C 0.216977000 0.080396740 0.456734410 C10 C 0.247546360 0.321978550 0.637070360 C11 C 0.330019030 0.435312470 0.713275940 C12 C 0.206954780 0.344022440 0.590136190 C13 C 0.069564800 0.264881400 0.449906480 C14 C -0.010512590 0.027931730 0.391296950 C15 C 0.086564770 0.128566620 0.526614090 C16 C -0.004784830 0.040982510 0.472636110 C17 C 0.109400640 0.158026890 0.618010760 C18 C 0.083391800 0.080322460 0.445724570 C19 C -0.010624620 -0.047839830 0.323718110 C20 C 0.100894180 0.028621290 0.401048000 C21 C 0.048574840 0.123881700 0.444091030 C22 C -0.074714590 0.032357940 0.320731210 C23 C 0.007522490 0.145466890 0.396709940 H1 H 0.509722600 0.545879770 0.895865950 H2 H 0.553610650 0.596927090 1.014214410 H3 H 0.547776790 0.508109040 0.865303910 H4 H 0.483686660 0.588304730 0.862318920 H5 H 0.514720430 0.566332520 1.060300110 H6 H 0.502420040 0.379292470 0.746692600 H7 H 0.367466720 0.548192510 0.740454470 H8 H -0.165060620 -0.125937210 0.241404360 H9 H -0.158453630 -0.112006940 0.323594770 H10 H -0.164291770 -0.200829210 0.174680150 H11 H -0.228379880 -0.120631760 0.171696810 H12 H -0.063715870 -0.009561020 0.499283890 H13 H -0.076016930 -0.196601620 0.185674930 H14 H -0.210970050 -0.027702030 0.179436860 O1 O 0.242169120 0.299828210 0.845977210 O2 O 0.226010510 0.054163050 0.434068840 O3 O 0.048759730 0.276005550 0.425882420 N1 N 0.377828950 0.429046640 0.917219110 N2 N 0.366326140 0.254092080 0.623881360 N3 N 0.240093220 0.412069800 0.618032680 N4 N 0.066299060 0.118886270 0.615071170 N5 N 0.054796260 -0.056068470 0.321733550 N6 N -0.071437020 0.101909040 0.315884560 #END data_T2_01333 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 17.6699 _cell_length_b 17.6699 _cell_length_c 35.1703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273810460 0.357418130 -0.110575220 C2 C 0.195868960 0.393144740 -0.116583700 C3 C 0.179056190 0.469968760 -0.114378860 C4 C 0.104335830 0.491223250 -0.120808280 C5 C -0.008293400 0.554714700 -0.128896960 C6 C 0.264075040 0.298901070 -0.078897700 C7 C 0.304620500 0.296466060 -0.044993180 C8 C 0.287275720 0.238439040 -0.019719050 C9 C 0.280542230 0.155611940 0.030697790 C10 C 0.291050460 0.312580170 -0.146758180 C11 C 0.354261460 0.321668710 -0.169921810 C12 C 0.359584260 0.275173480 -0.201730870 C13 C 0.394683190 0.213632330 -0.256667360 C14 C 0.170803360 0.258525340 -0.125942650 C15 C 0.139822810 0.339336970 -0.124945150 C16 C 0.065050690 0.360516730 -0.131387160 C17 C 0.048159360 0.437290410 -0.129189190 C18 C 0.208028470 0.245092970 -0.087259150 C19 C 0.190613700 0.187012990 -0.062001680 C20 C 0.231099070 0.184506080 -0.028099860 C21 C 0.235003850 0.258772060 -0.155119700 C22 C 0.240255300 0.212216190 -0.186930120 C23 C 0.303407960 0.221240740 -0.210111790 H1 H 0.317342090 0.399214700 -0.104080280 H2 H 0.222345520 0.511522420 -0.107924560 H3 H 0.347905790 0.338023030 -0.038537430 H4 H 0.397542110 0.363229460 -0.163464230 H5 H 0.092660050 0.612078640 -0.115844750 H6 H 0.357095240 0.246694640 0.030262760 H7 H 0.461578210 0.299826500 -0.232821370 H8 H 0.127268010 0.216732320 -0.132437080 H9 H 0.021769830 0.318958380 -0.137848170 H10 H 0.147328870 0.145457880 -0.068461240 H11 H 0.196965970 0.170664510 -0.193387750 H12 H -0.070274830 0.455651470 -0.140152750 H13 H 0.194161550 0.090266140 0.005954610 H14 H 0.298644050 0.143398070 -0.257128930 O1 O -0.054979720 0.604668490 -0.131049790 O2 O 0.292344640 0.124755470 0.060850570 O3 O 0.429570310 0.194547990 -0.284694630 N1 N 0.068713900 0.561390480 -0.120827000 N2 N 0.316055200 0.219621750 0.015842380 N3 N 0.413798340 0.269304050 -0.230234780 N4 N -0.019038220 0.477143050 -0.133918660 N5 N 0.228302700 0.135374510 0.002750850 N6 N 0.326045840 0.185056760 -0.243326450 #END data_T2_01334 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 15.9607 _cell_length_b 15.9607 _cell_length_c 15.9607 _cell_angle_alpha 107.9368 _cell_angle_beta 107.9368 _cell_angle_gamma 107.9368 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811007340 0.646904650 0.275432020 C2 C 0.867650810 0.590548300 0.304410600 C3 C 0.848528300 0.495579680 0.245354960 C4 C 0.908745890 0.457134960 0.285410580 C5 C 0.985232800 0.361489500 0.316072540 C6 C 0.774717030 0.676349360 0.352997200 C7 C 0.677427850 0.653532400 0.334807930 C8 C 0.659466160 0.687265670 0.415738490 C9 C 0.591674990 0.724836200 0.521830490 C10 C 0.887196550 0.742623170 0.289473550 C11 C 0.884505940 0.775511590 0.217860710 C12 C 0.961168870 0.864957930 0.245351930 C13 C 1.068019080 1.005348990 0.252815720 C14 C 0.952172210 0.747510910 0.451772610 C15 C 0.944458760 0.645288440 0.400357700 C16 C 1.004765920 0.606928220 0.440524100 C17 C 0.985732450 0.512002340 0.381580700 C18 C 0.851525390 0.731089750 0.448944950 C19 C 0.833667180 0.764881940 0.529979090 C20 C 0.736452690 0.742133040 0.511908920 C21 C 0.964005070 0.797363630 0.385421310 C22 C 1.040744250 0.886860510 0.413030880 C23 C 1.038155270 0.919825270 0.341521840 H1 H 0.751347510 0.604382820 0.200905750 H2 H 0.789213220 0.453311200 0.171251590 H3 H 0.618111650 0.611257380 0.260705350 H4 H 0.825188120 0.733228940 0.143759140 H5 H 0.864829910 0.310289590 0.180621790 H6 H 0.504528110 0.642943070 0.368992620 H7 H 0.940628420 0.899734030 0.122706390 H8 H 1.011832450 0.790027060 0.526298810 H9 H 1.064089970 0.649211800 0.514622130 H10 H 0.892990080 0.807159130 0.604077930 H11 H 1.100065350 0.929130380 0.487130990 H12 H 1.088122340 0.469427220 0.459554510 H13 H 0.727820410 0.802082690 0.647925560 H14 H 1.163919880 1.058872810 0.401639920 O1 O 1.006214350 0.293521300 0.306450920 O2 O 0.532983490 0.730449860 0.553862510 O3 O 1.105777290 1.067719550 0.230379020 N1 N 0.910220140 0.366871520 0.247784380 N2 N 0.573197310 0.678018820 0.423985170 N3 N 0.981100750 0.918230730 0.193622180 N4 N 1.030479330 0.452578840 0.398009820 N5 N 0.693456400 0.763725630 0.574210790 N6 N 1.101360160 1.003937760 0.343847820 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.4781 _cell_length_b 27.8749 _cell_length_c 10.0117 _cell_angle_alpha 90.0 _cell_angle_beta 97.2186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238060040 1.094566090 0.708097680 C2 C 0.237122020 1.090836130 0.555380610 C3 C 0.199033660 1.067205750 0.467376500 C4 C 0.205251940 1.067934240 0.331314260 C5 C 0.197389080 1.058634090 0.101172700 C6 C 0.291499420 1.074332360 0.769557410 C7 C 0.299146500 1.036815710 0.861676370 C8 C 0.351110130 1.023659860 0.905785520 C9 C 0.427668450 0.988741360 1.008164910 C10 C 0.239466090 1.148181880 0.740918660 C11 C 0.203349410 1.172764310 0.808906870 C12 C 0.211535860 1.221722470 0.828868600 C13 C 0.207297960 1.301441360 0.886674340 C14 C 0.316894580 1.137918190 0.622641110 C15 C 0.280015990 1.114424120 0.508883840 C16 C 0.286285680 1.115186780 0.372795520 C17 C 0.248245610 1.091577070 0.284709320 C18 C 0.334393710 1.097920410 0.723060280 C19 C 0.386399390 1.084797230 0.767094140 C20 C 0.394103970 1.047302620 0.859180490 C21 C 0.282360360 1.171770010 0.694421420 C22 C 0.290601880 1.220745470 0.714325300 C23 C 0.254529450 1.245365260 0.782263820 H1 H 0.204742110 1.076243510 0.744209720 H2 H 0.165904680 1.048993070 0.503292320 H3 H 0.266017570 1.018600440 0.897584520 H4 H 0.170220630 1.154545870 0.844806410 H5 H 0.141806380 1.029215860 0.216433860 H6 H 0.352627670 0.965232280 1.046797850 H7 H 0.150873440 1.251506650 0.935540420 H8 H 0.350211840 1.156239180 0.586520930 H9 H 0.319411290 1.133408450 0.336890710 H10 H 0.419525070 1.103016340 0.731181840 H11 H 0.323727950 1.238961390 0.678404980 H12 H 0.266505610 1.097789630 0.081260230 H13 H 0.477327250 1.033806590 0.911627010 H14 H 0.275573430 1.320080270 0.800369290 O1 O 0.181175650 1.046970200 -0.013050720 O2 O 0.458075520 0.962936020 1.077589440 O3 O 0.193081320 1.338938220 0.931443910 N1 N 0.175312120 1.048449020 0.218627520 N2 N 0.372511320 0.988595080 0.995323550 N3 N 0.183803720 1.256367570 0.891292580 N4 N 0.242471670 1.085381050 0.145826910 N5 N 0.439670930 1.025526870 0.922522330 N6 N 0.250963320 1.293299520 0.818491280 #END data_T2_01336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9553 _cell_length_b 24.0823 _cell_length_c 11.5387 _cell_angle_alpha 90.0 _cell_angle_beta 60.3367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773376380 0.650321280 0.431827330 C2 C 0.902564900 0.632230400 0.376256380 C3 C 0.992958200 0.664125660 0.374397680 C4 C 1.105047130 0.640042980 0.319249210 C5 C 1.302461340 0.620040220 0.240704760 C6 C 0.746318080 0.643596610 0.317707760 C7 C 0.705313860 0.685054170 0.266590570 C8 C 0.685964680 0.670532870 0.162184870 C9 C 0.640792860 0.668174320 -0.007246210 C10 C 0.697600180 0.607021060 0.536719370 C11 C 0.615669050 0.617721720 0.669767570 C12 C 0.555391760 0.572436360 0.749573240 C13 C 0.434689040 0.513299480 0.920121980 C14 C 0.811926070 0.550718470 0.337045560 C15 C 0.923539590 0.578036390 0.324685650 C16 C 1.035623840 0.553887840 0.269495840 C17 C 1.126070620 0.585722970 0.267558650 C18 C 0.767293020 0.589402280 0.266136500 C19 C 0.747980190 0.574815180 0.161687580 C20 C 0.706988340 0.616212790 0.110493800 C21 C 0.718575130 0.552826640 0.485148260 C22 C 0.658335090 0.507483390 0.564864940 C23 C 0.576415130 0.518116450 0.697882870 H1 H 0.757088430 0.692416440 0.471882390 H2 H 0.976750090 0.705978050 0.414239220 H3 H 0.689114450 0.726907700 0.306424810 H4 H 0.599479600 0.659576700 0.709593010 H5 H 1.228893350 0.697165480 0.327814400 H6 H 0.623122560 0.741230890 0.100824300 H7 H 0.434463340 0.599443610 0.949823800 H8 H 0.828222120 0.508623970 0.296986160 H9 H 1.051814350 0.512031220 0.229680310 H10 H 0.764179200 0.532959700 0.121864840 H11 H 0.674543680 0.465629310 0.525033090 H12 H 1.289870370 0.539615260 0.177890350 H13 H 0.684096830 0.583680400 -0.049098470 H14 H 0.495438510 0.441893410 0.799898930 O1 O 1.405674970 0.623992580 0.211602820 O2 O 0.610021570 0.681867760 -0.086522550 O3 O 0.362243470 0.495639530 1.028582500 N1 N 1.212795410 0.659659620 0.301740130 N2 N 0.646182290 0.700879770 0.089403730 N3 N 0.469687200 0.568256800 0.883531000 N4 N 1.245635730 0.574807380 0.220995390 N5 N 0.679023320 0.616027610 0.008658270 N6 N 0.502528150 0.483404490 0.802785860 #END data_T2_01337 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 23.7855 _cell_length_b 23.7855 _cell_length_c 16.1834 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269621850 0.165649980 0.437557460 C2 C 0.271088230 0.102995240 0.458763890 C3 C 0.225984760 0.065882490 0.453650240 C4 C 0.235937120 0.010248650 0.475781460 C5 C 0.230263600 -0.084344690 0.504749520 C6 C 0.289692650 0.196621480 0.514966820 C7 C 0.260232910 0.238249390 0.557132130 C8 C 0.285836210 0.261376690 0.626545680 C9 C 0.309049050 0.312142500 0.742763300 C10 C 0.315081920 0.174812140 0.372068460 C11 C 0.306966240 0.198080040 0.294067260 C12 C 0.353917010 0.202838240 0.243283370 C13 C 0.416528030 0.219699010 0.137664440 C14 C 0.367589410 0.132716470 0.486015530 C15 C 0.324392520 0.085076200 0.485129900 C16 C 0.334412740 0.029432600 0.507282300 C17 C 0.289365330 -0.007712090 0.502208750 C18 C 0.342997260 0.178702300 0.541333140 C19 C 0.368661980 0.201799010 0.610764760 C20 C 0.339264490 0.243415930 0.652973260 C21 C 0.368386580 0.156892890 0.398434670 C22 C 0.415394700 0.161629930 0.347699750 C23 C 0.407345140 0.184877560 0.269710550 H1 H 0.228217330 0.179566860 0.417078860 H2 H 0.184819850 0.079723490 0.433279690 H3 H 0.219066080 0.252087450 0.536765600 H4 H 0.265797150 0.211914830 0.273705630 H5 H 0.160246970 -0.038564990 0.462792620 H6 H 0.232377730 0.324424000 0.680689550 H7 H 0.330770040 0.239778290 0.126722570 H8 H 0.408992350 0.118796320 0.506496210 H9 H 0.375582440 0.015595140 0.527637130 H10 H 0.409829820 0.187958690 0.631123560 H11 H 0.456560370 0.147786600 0.368063680 H12 H 0.315210570 -0.090658600 0.539442700 H13 H 0.387341950 0.272331540 0.757339050 H14 H 0.485733990 0.187685790 0.203373410 O1 O 0.212378160 -0.131623030 0.513449440 O2 O 0.307120180 0.345143620 0.799636580 O3 O 0.436349870 0.233960140 0.072035950 N1 N 0.201227420 -0.036767790 0.477927570 N2 N 0.268694060 0.302761320 0.681752390 N3 N 0.360731420 0.223601560 0.163592330 N4 N 0.284686600 -0.064823910 0.519209070 N5 N 0.352153120 0.274704980 0.723034300 N6 N 0.444190600 0.195545170 0.204874010 #END data_T2_01338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8086 _cell_length_b 13.9044 _cell_length_c 19.9514 _cell_angle_alpha 90.0 _cell_angle_beta 120.3725 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296082470 0.008169460 0.702698070 C2 C 0.237664010 -0.082479860 0.716797080 C3 C 0.131887690 -0.085563970 0.729234170 C4 C 0.093381500 -0.175571950 0.740962470 C5 C -0.007044090 -0.303742730 0.762935260 C6 C 0.441596240 0.008541260 0.765143040 C7 C 0.507338260 0.082006540 0.818251250 C8 C 0.640389170 0.068567110 0.870651920 C9 C 0.856571800 0.081711030 0.967675920 C10 C 0.290841680 -0.007300060 0.625268310 C11 C 0.229777080 0.052823540 0.560754020 C12 C 0.235980640 0.026035260 0.495502560 C13 C 0.218048760 0.014539260 0.375387750 C14 C 0.415791820 -0.146467780 0.701418770 C15 C 0.302798100 -0.166618050 0.716100950 C16 C 0.264378900 -0.256712400 0.727818180 C17 C 0.158666920 -0.259905770 0.740264680 C18 C 0.506730820 -0.075597490 0.764447030 C19 C 0.639830670 -0.089143800 0.816835270 C20 C 0.705674970 -0.015766870 0.869954370 C21 C 0.355976130 -0.091438920 0.624572180 C22 C 0.362269010 -0.118325780 0.559338200 C23 C 0.301265930 -0.058298350 0.494804730 H1 H 0.245488100 0.073521570 0.703239950 H2 H 0.081581190 -0.020581050 0.729763880 H3 H 0.457029930 0.146986370 0.818785170 H4 H 0.179467060 0.117799950 0.561293080 H5 H -0.071050930 -0.161618390 0.758801580 H6 H 0.719594090 0.191269730 0.946236650 H7 H 0.135003950 0.129760150 0.403998870 H8 H 0.466382290 -0.211823230 0.700879220 H9 H 0.314678930 -0.321691150 0.727272600 H10 H 0.690128980 -0.154125560 0.816293850 H11 H 0.412566320 -0.183310810 0.558802090 H12 H 0.118303470 -0.406221060 0.756777850 H13 H 0.908950050 -0.053331910 0.944212230 H14 H 0.324360960 -0.114841610 0.401975710 O1 O -0.080528960 -0.351236990 0.775261830 O2 O 0.957934080 0.112262960 1.021438980 O3 O 0.190100320 0.031467530 0.309244490 N1 N -0.005895600 -0.204172360 0.754725660 N2 N 0.733658660 0.125908170 0.930057220 N3 N 0.186879730 0.068389150 0.422867070 N4 N 0.096085470 -0.335908550 0.753635600 N5 N 0.835639720 -0.005828310 0.928967570 N6 N 0.288860650 -0.063347470 0.421777170 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.4469 _cell_length_b 13.6653 _cell_length_c 12.4945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796260670 0.716558270 0.509989860 C2 C 0.861937080 0.795755800 0.513442350 C3 C 0.943876800 0.782699110 0.489562970 C4 C 0.994091570 0.864302770 0.497475320 C5 C 1.100628110 0.973580910 0.498219620 C6 C 0.757677840 0.714809850 0.621372710 C7 C 0.751939190 0.633674730 0.688278510 C8 C 0.714448140 0.647185060 0.786988570 C9 C 0.659113820 0.630792400 0.955289680 C10 C 0.730539030 0.754277020 0.433813500 C11 C 0.702005400 0.706346620 0.342988430 C12 C 0.641720040 0.753072820 0.283925250 C13 C 0.544320310 0.797986030 0.161038630 C14 C 0.739781240 0.884968380 0.566541600 C15 C 0.831206420 0.887387860 0.544212170 C16 C 0.881366750 0.969091010 0.552152860 C17 C 0.963289480 0.956147870 0.528316590 C18 C 0.726947050 0.806442480 0.652142860 C19 C 0.689428640 0.820068670 0.750869030 C20 C 0.683646070 0.739030310 0.817830240 C21 C 0.699808220 0.845909770 0.464583510 C22 C 0.639495170 0.892739440 0.405578840 C23 C 0.610917980 0.844917710 0.314766420 H1 H 0.820133080 0.645384800 0.486090250 H2 H 0.967604590 0.711930630 0.465790150 H3 H 0.775672560 0.562907880 0.664509540 H4 H 0.725745180 0.635581450 0.319224290 H5 H 1.117191730 0.825784030 0.456875320 H6 H 0.712976870 0.511958000 0.875319100 H7 H 0.607902190 0.665034310 0.148178060 H8 H 0.715914070 0.956144040 0.590442470 H9 H 0.857627950 1.039859260 0.575907410 H10 H 0.665695270 0.890838490 0.774627400 H11 H 0.615767880 0.963510820 0.429342420 H12 H 1.027853290 1.092172440 0.546327810 H13 H 0.623636600 0.778345750 0.964771330 H14 H 0.518562430 0.931421920 0.237631940 O1 O 1.167965990 1.008568100 0.490114620 O2 O 0.637047780 0.596375890 1.039707100 O3 O 0.499048020 0.797436880 0.084650600 N1 N 1.076899510 0.877020540 0.479873050 N2 N 0.698813040 0.583475450 0.871286060 N3 N 0.600510320 0.726645900 0.191151330 N4 N 1.028784160 1.020489970 0.528049580 N5 N 0.650698110 0.726945050 0.919463000 N6 N 0.552395280 0.870115700 0.239327990 #END data_T2_01340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8906 _cell_length_b 12.3247 _cell_length_c 18.7301 _cell_angle_alpha 90.0 _cell_angle_beta 81.3091 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091123660 0.550574780 0.180925280 C2 C 0.141295990 0.549257470 0.226388420 C3 C 0.136441210 0.576516990 0.299154420 C4 C 0.187487790 0.570044440 0.330904830 C5 C 0.257298060 0.572849080 0.407411420 C6 C 0.111533350 0.625145830 0.116705580 C7 C 0.081650470 0.716243830 0.097226570 C8 C 0.107661100 0.773613430 0.036707510 C9 C 0.131261740 0.894227340 -0.057073450 C10 C 0.088546340 0.436249160 0.149762900 C11 C 0.039342530 0.368498810 0.158105000 C12 C 0.046028860 0.266979790 0.125419700 C13 C 0.033966090 0.094348270 0.083011980 C14 C 0.190572250 0.490535820 0.107927520 C15 C 0.195406010 0.516590120 0.186670170 C16 C 0.246508270 0.510067310 0.218362350 C17 C 0.241723620 0.537301090 0.291094270 C18 C 0.165643760 0.592478430 0.076987070 C19 C 0.191718750 0.649793450 0.016433780 C20 C 0.161897080 0.740870340 -0.003103170 C21 C 0.142656770 0.403581570 0.110044430 C22 C 0.149410180 0.302049030 0.077312580 C23 C 0.100264550 0.234236450 0.085609210 H1 H 0.049095050 0.575950230 0.211777920 H2 H 0.094648870 0.601735950 0.329827390 H3 H 0.039860410 0.741468040 0.127902660 H4 H -0.002444950 0.393729480 0.188784550 H5 H 0.168804710 0.615912730 0.442922910 H6 H 0.053415080 0.910128510 0.017681670 H7 H -0.035652530 0.177840170 0.145945270 H8 H 0.232602830 0.465163020 0.077078460 H9 H 0.288295360 0.484827670 0.187686280 H10 H 0.233508070 0.624559000 -0.014239270 H11 H 0.191202090 0.276821240 0.046642610 H12 H 0.326110850 0.520943840 0.327456120 H13 H 0.210720620 0.815158790 -0.097786450 H14 H 0.121653370 0.082872130 0.030477060 O1 O 0.280874190 0.583438570 0.460653240 O2 O 0.129314090 0.969863510 -0.097877960 O3 O 0.012332360 0.008049090 0.070595910 N1 N 0.198206310 0.590898400 0.400724890 N2 N 0.090276750 0.866112840 0.002966230 N3 N 0.006959470 0.181157990 0.122922580 N4 N 0.282926990 0.539750600 0.338537590 N5 N 0.174997670 0.814965530 -0.059220890 N6 N 0.091680410 0.130010290 0.060735450 #END data_T2_01341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.9493 _cell_length_b 13.8361 _cell_length_c 9.8245 _cell_angle_alpha 90.0 _cell_angle_beta 106.0895 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747078490 0.175063620 0.801680790 C2 C 0.664424170 0.245797260 0.867087440 C3 C 0.521489670 0.241741520 0.853276810 C4 C 0.465783570 0.313172600 0.921267750 C5 C 0.324874700 0.412063770 1.011015360 C6 C 0.819149540 0.236142220 0.712702730 C7 C 0.806333190 0.223975710 0.569036850 C8 C 0.880786970 0.287287510 0.507152590 C9 C 0.980102140 0.371182460 0.357222070 C10 C 0.863836350 0.135071610 0.924800640 C11 C 0.888558370 0.037924350 0.959510040 C12 C 1.000550070 0.016235710 1.076049660 C13 C 1.169139670 -0.056744380 1.255421450 C14 C 0.902328550 0.309347250 0.947231050 C15 C 0.748896110 0.318861000 0.946281500 C16 C 0.693316540 0.390363040 1.014368130 C17 C 0.550451860 0.386406190 1.000646010 C18 C 0.903621910 0.309206550 0.791897140 C19 C 0.978161640 0.372598860 0.730129940 C20 C 0.965455330 0.360521450 0.586530650 C21 C 0.948308770 0.208135910 1.003995320 C22 C 1.060385910 0.186546760 1.120601950 C23 C 1.085218250 0.089469110 1.155427790 H1 H 0.681461600 0.118313610 0.740167310 H2 H 0.456260110 0.185306360 0.792123560 H3 H 0.741095170 0.167545460 0.507880600 H4 H 0.823310600 -0.018500120 0.898349790 H5 H 0.244324530 0.291505910 0.884363650 H6 H 0.844198130 0.254072410 0.285818020 H7 H 1.017233910 -0.137685740 1.108129780 H8 H 0.967937530 0.366100810 1.008744450 H9 H 0.758563030 0.446783610 1.075539760 H10 H 1.043399870 0.429024250 0.791298570 H11 H 1.125614940 0.242978030 1.181766210 H12 H 0.489896900 0.503913470 1.114592910 H13 H 1.089773340 0.466478910 0.516047250 H14 H 1.262808340 0.074721870 1.338357330 O1 O 0.223682000 0.446453650 1.038659670 O2 O 1.011589610 0.397279770 0.252514100 O3 O 1.238847290 -0.117266040 1.332573970 N1 N 0.330556920 0.330456190 0.929411850 N2 N 0.891654470 0.295450430 0.369535950 N3 N 1.053535280 -0.070994150 1.138683330 N4 N 0.462815630 0.444852910 1.053407090 N5 N 1.023912570 0.409847640 0.493530900 N6 N 1.185793620 0.043402970 1.262678760 #END data_T2_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 _cell_length_a 20.0051 _cell_length_b 14.5825 _cell_length_c 9.665 _cell_angle_alpha 90.0 _cell_angle_beta 77.2185 _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 0.253282120 0.725035840 0.589762740 C2 C 0.204530340 0.671635220 0.517888190 C3 C 0.206794480 0.577771620 0.491184960 C4 C 0.157639300 0.542058310 0.424419030 C5 C 0.089374700 0.450755020 0.318655420 C6 C 0.284662920 0.800594610 0.485722460 C7 C 0.354324750 0.815186800 0.431947320 C8 C 0.372579930 0.887959080 0.338118170 C9 C 0.428721120 0.996871840 0.182429840 C10 C 0.208088390 0.773650090 0.716981000 C11 C 0.213344860 0.765556630 0.857662770 C12 C 0.167176020 0.815630560 0.958337320 C13 C 0.104414190 0.882647350 1.161623360 C14 C 0.161799370 0.828526550 0.518524630 C15 C 0.154754510 0.727944750 0.479127640 C16 C 0.105543750 0.692312530 0.412340660 C17 C 0.107747720 0.598498700 0.385568420 C18 C 0.234886820 0.856904480 0.446961440 C19 C 0.253072900 0.929728750 0.353102090 C20 C 0.322688360 0.944399620 0.299267050 C21 C 0.158312170 0.829959950 0.678220120 C22 C 0.112093690 0.880098020 0.778817750 C23 C 0.117284530 0.872070870 0.919486870 H1 H 0.291944660 0.681295530 0.619866860 H2 H 0.245234440 0.534286210 0.521134950 H3 H 0.392764760 0.771697190 0.461888340 H4 H 0.251785180 0.722062290 0.887593070 H5 H 0.171711930 0.396453910 0.394898100 H6 H 0.482384440 0.896430830 0.270195080 H7 H 0.185473760 0.791839410 1.166635530 H8 H 0.123135840 0.872262270 0.488414680 H9 H 0.067098870 0.735803240 0.382420220 H10 H 0.214628090 0.973215380 0.323172840 H11 H 0.073649370 0.923580390 0.748877560 H12 H 0.027005950 0.560154020 0.282215090 H13 H 0.337678800 1.060132640 0.157513850 H14 H 0.040768650 0.955541200 1.053952040 O1 O 0.065452460 0.384750210 0.270976880 O2 O 0.473500210 1.041443500 0.107201380 O3 O 0.083522980 0.904059780 1.284614630 N1 N 0.145313800 0.453510260 0.382845410 N2 N 0.435912250 0.921173630 0.266183810 N3 N 0.158201770 0.823363070 1.104690960 N4 N 0.067379140 0.541674730 0.322157710 N5 N 0.357977600 1.009337840 0.205495270 N6 N 0.080266920 0.911527320 1.044002770 #END data_T2_01343 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 22.1706 _cell_length_b 22.1706 _cell_length_c 22.1706 _cell_angle_alpha 117.3256 _cell_angle_beta 117.3256 _cell_angle_gamma 117.3256 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189343760 0.577793740 0.577287270 C2 C 0.238016630 0.566869450 0.548963320 C3 C 0.161999900 0.460992490 0.429224440 C4 C 0.224935850 0.470002760 0.423435030 C5 C 0.280424040 0.436458430 0.362999310 C6 C 0.249460510 0.609546050 0.680034400 C7 C 0.183067640 0.539551490 0.670528120 C8 C 0.255632510 0.584462720 0.775001740 C9 C 0.328888540 0.617182480 0.918060050 C10 C 0.249622820 0.696780610 0.641526070 C11 C 0.183364520 0.700126330 0.599610720 C12 C 0.256062130 0.818391360 0.671659710 C13 C 0.329563250 0.986490830 0.754871510 C14 C 0.436575790 0.782235260 0.780055680 C15 C 0.372535860 0.678106420 0.659289950 C16 C 0.435629880 0.687263130 0.653643300 C17 C 0.359767800 0.581498340 0.534018100 C18 C 0.383980580 0.720783620 0.790361720 C19 C 0.456700480 0.765824410 0.894949190 C20 C 0.390464740 0.695958370 0.885585090 C21 C 0.384142990 0.808018320 0.751853390 C22 C 0.456995830 0.926397910 0.824030640 C23 C 0.390893790 0.929886740 0.782242570 H1 H 0.084856670 0.491388980 0.491589690 H2 H 0.058109990 0.375090870 0.344020430 H3 H 0.079177240 0.453644220 0.585320360 H4 H 0.079473470 0.614212310 0.514398710 H5 H 0.087639440 0.295348560 0.229305230 H6 H 0.132009350 0.460809320 0.737469720 H7 H 0.132625460 0.798898260 0.588052290 H8 H 0.541062410 0.868635510 0.865748920 H9 H 0.539520610 0.773179720 0.738851160 H10 H 0.560590720 0.851735440 0.980153390 H11 H 0.560885660 1.012302470 0.909231140 H12 H 0.478707190 0.618731110 0.550041220 H13 H 0.523077460 0.784193530 1.058207400 H14 H 0.523693630 1.122281560 0.908790120 O1 O 0.273837240 0.387148590 0.299090950 O2 O 0.332115110 0.604479280 0.966537480 O3 O 0.332923080 1.048531320 0.770277700 N1 N 0.179789250 0.384372230 0.321978740 N2 N 0.221291480 0.539131610 0.797301490 N3 N 0.221869560 0.855380530 0.657561870 N4 N 0.390407580 0.558537320 0.494718390 N5 N 0.431909880 0.713296310 0.970040950 N6 N 0.432488140 1.029545550 0.830301430 #END data_T2_01344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.6595 _cell_length_b 22.8472 _cell_length_c 31.0371 _cell_angle_alpha 90.0 _cell_angle_beta 42.8597 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308735010 0.408326330 0.945506860 C2 C 0.423096960 0.360490300 0.912736160 C3 C 0.458483830 0.330401930 0.938843540 C4 C 0.566081820 0.288247100 0.901191990 C5 C 0.733165660 0.215719700 0.859533610 C6 C 0.385938720 0.462035560 0.902385160 C7 C 0.390092190 0.517352440 0.919783830 C8 C 0.466435730 0.560621430 0.873423100 C9 C 0.575817800 0.645744660 0.815696540 C10 C 0.204979340 0.387774660 0.943830360 C11 C 0.056985430 0.380626780 0.996079540 C12 C -0.018852020 0.361411290 0.984578480 C13 C -0.190331600 0.331210460 0.991188570 C14 C 0.437165500 0.386867520 0.832071450 C15 C 0.492975900 0.348814580 0.851015870 C16 C 0.600627160 0.306651900 0.813296210 C17 C 0.636123200 0.276544210 0.839328220 C18 C 0.455818320 0.450359820 0.840664430 C19 C 0.532237170 0.493602050 0.794235170 C20 C 0.536477610 0.548918630 0.811559120 C21 C 0.274858860 0.376098830 0.882109620 C22 C 0.199129760 0.356876640 0.870531540 C23 C 0.051189120 0.349708430 0.922714850 H1 H 0.254460580 0.417394380 0.993447260 H2 H 0.404501770 0.339417800 0.986513150 H3 H 0.336119730 0.526367360 0.967452010 H4 H 0.003024300 0.389640850 1.043746080 H5 H 0.601151060 0.248059160 0.951721270 H6 H 0.457085920 0.641749420 0.911590240 H7 H -0.244304890 0.353782110 1.072251800 H8 H 0.491447130 0.377797490 0.784130200 H9 H 0.654581740 0.297632920 0.765631580 H10 H 0.586201200 0.484582180 0.746569140 H11 H 0.253105140 0.347856210 0.822863720 H12 H 0.804300060 0.214115960 0.772290970 H13 H 0.660232650 0.607806950 0.732160120 H14 H -0.041156190 0.319840120 0.892821250 O1 O 0.806095060 0.178898920 0.853610080 O2 O 0.616860300 0.695986580 0.800902710 O3 O -0.304363740 0.317754040 1.011921200 N1 N 0.626698420 0.250985230 0.912057270 N2 N 0.491959530 0.619235470 0.874516680 N3 N -0.164114040 0.349894090 1.024794620 N4 N 0.736108600 0.232704370 0.815421110 N5 N 0.601370610 0.600954570 0.777880330 N6 N -0.054703200 0.331613050 0.928158260 #END data_T2_01345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 20.1692 _cell_length_b 14.4472 _cell_length_c 17.7354 _cell_angle_alpha 44.9287 _cell_angle_beta 34.3389 _cell_angle_gamma 42.1328 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734165450 0.000569670 0.131310430 C2 C 0.800829570 -0.152729670 0.185497410 C3 C 0.869942800 -0.194751160 0.211562840 C4 C 0.923531060 -0.340035930 0.260845970 C5 C 1.029240230 -0.563100610 0.341641790 C6 C 0.788885030 0.003626470 -0.000291860 C7 C 0.847970720 0.093097080 -0.130494740 C8 C 0.891513980 0.079341660 -0.237506490 C9 C 0.978665990 0.099030710 -0.445144980 C10 C 0.593843430 0.025206820 0.236993670 C11 C 0.488934590 0.132785740 0.306351680 C12 C 0.368446390 0.137135290 0.398956500 C13 C 0.152864520 0.190232910 0.559734100 C14 C 0.706496670 -0.183113760 0.172623730 C15 C 0.785774770 -0.252671790 0.207976020 C16 C 0.839319540 -0.398047040 0.257287410 C17 C 0.908441230 -0.440210440 0.283376950 C18 C 0.773830330 -0.096316370 0.022186730 C19 C 0.817347260 -0.110201170 -0.084769580 C20 C 0.876424470 -0.020833140 -0.214975880 C21 C 0.578788570 -0.074736110 0.259472510 C22 C 0.458311470 -0.070511300 0.352076260 C23 C 0.353356470 0.036961070 0.421487460 H1 H 0.745862410 0.078195440 0.113850550 H2 H 0.881555760 -0.117557680 0.194212000 H3 H 0.859592880 0.170283050 -0.147848400 H4 H 0.500567670 0.209963230 0.288994220 H5 H 1.025018550 -0.377957200 0.292942310 H6 H 0.978705570 0.228235790 -0.427359430 H7 H 0.222700010 0.311704310 0.492620790 H8 H 0.694806290 -0.260746790 0.190084070 H9 H 0.827678930 -0.475226630 0.274657910 H10 H 0.805715690 -0.187388080 -0.067401910 H11 H 0.446690820 -0.147706380 0.369439570 H12 H 0.981252200 -0.668504520 0.358291170 H13 H 0.934937060 -0.062309150 -0.362010860 H14 H 0.178933480 0.021158680 0.557967470 O1 O 1.091782570 -0.658624500 0.380039090 O2 O 1.030939380 0.137581490 -0.566025460 O3 O 0.037980980 0.247199310 0.642317600 N1 N 0.996633990 -0.417072950 0.296808940 N2 N 0.953330120 0.149937180 -0.376955500 N3 N 0.246175460 0.228039090 0.483543680 N4 N 0.973062370 -0.573553540 0.332004150 N5 N 0.929759310 -0.006544080 -0.341760620 N6 N 0.222604280 0.071557760 0.518739000 #END data_T2_01346 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 22.7961 _cell_length_b 22.7961 _cell_length_c 19.3396 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077296570 0.013865450 0.164093850 C2 C 0.081357860 -0.010776160 0.237507570 C3 C 0.050775690 0.009705290 0.294923570 C4 C 0.060573650 -0.018781660 0.357482900 C5 C 0.061035560 -0.049970280 0.470705360 C6 C 0.139888680 0.030385770 0.143268820 C7 C 0.158537480 0.085490220 0.121433340 C8 C 0.217575190 0.091630300 0.104716870 C9 C 0.308904930 0.124343660 0.071626140 C10 C 0.059767300 -0.037601790 0.117737840 C11 C 0.011034010 -0.039673380 0.074457180 C12 C 0.002670620 -0.090724240 0.036295600 C13 C -0.030396060 -0.163563310 -0.036370640 C14 C 0.149139850 -0.073264850 0.173214590 C15 C 0.120447860 -0.058183860 0.242470040 C16 C 0.130289930 -0.086728300 0.305018090 C17 C 0.099754500 -0.066299600 0.362456920 C18 C 0.178978990 -0.017022170 0.148231390 C19 C 0.238052530 -0.010944380 0.131528100 C20 C 0.256756260 0.044112380 0.109690970 C21 C 0.098857570 -0.085009840 0.122700420 C22 C 0.090548730 -0.136107360 0.084551850 C23 C 0.041851360 -0.138242090 0.041269580 H1 H 0.046933700 0.050689230 0.160241630 H2 H 0.020582740 0.046315450 0.291085740 H3 H 0.128345670 0.122101700 0.117600590 H4 H -0.019156350 -0.003060190 0.070630230 H5 H 0.008623900 0.020652580 0.437968320 H6 H 0.235547460 0.180235770 0.072603500 H7 H -0.075086350 -0.083345040 -0.026250450 H8 H 0.179502740 -0.110088260 0.177071580 H9 H 0.160475920 -0.123344940 0.308845830 H10 H 0.268239670 -0.047559730 0.135360810 H11 H 0.120737540 -0.172720940 0.088390120 H12 H 0.122264430 -0.117168810 0.452395210 H13 H 0.349188090 0.042414240 0.087028760 H14 H 0.038554970 -0.221166030 -0.011824690 O1 O 0.050472090 -0.054073310 0.531857080 O2 O 0.348519570 0.155526630 0.051966650 O3 O -0.059480520 -0.190671100 -0.077863510 N1 N 0.037925730 -0.009948870 0.423424180 N2 N 0.250188680 0.139325150 0.081676620 N3 N -0.040361980 -0.107215960 -0.010805680 N4 N 0.099129340 -0.084175720 0.431193970 N5 N 0.311392460 0.065098420 0.089446820 N6 N 0.020841720 -0.181442870 -0.003035530 #END data_T2_01347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 28.9842 _cell_length_b 18.5428 _cell_length_c 9.6596 _cell_angle_alpha 90.0 _cell_angle_beta 44.9144 _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 0.146535220 0.007897190 0.920552090 C2 C 0.142938910 0.006553880 1.086347570 C3 C 0.108737410 -0.043324500 1.238656140 C4 C 0.111591180 -0.035297690 1.375658160 C5 C 0.100667230 -0.045757220 1.635228410 C6 C 0.122577270 0.082564800 0.927219470 C7 C 0.071243020 0.096617680 0.945720990 C8 C 0.056966910 0.168589170 0.948863100 C9 C 0.014436530 0.276136630 0.961364300 C10 C 0.219194170 0.005024290 0.729386030 C11 C 0.249103470 -0.046138850 0.581579980 C12 C 0.316090360 -0.039402960 0.418384980 C13 C 0.423538720 -0.052255880 0.123902100 C14 C 0.212481180 0.110926760 0.893232650 C15 C 0.178820240 0.062612400 1.071482640 C16 C 0.181724730 0.070705940 1.208419380 C17 C 0.147555950 0.020891120 1.360758690 C18 C 0.158458740 0.138623710 0.912354720 C19 C 0.144231080 0.210649240 0.915484240 C20 C 0.092931580 0.224778220 0.933963990 C21 C 0.255075730 0.061083180 0.714521160 C22 C 0.322091030 0.067892200 0.551343500 C23 C 0.352055090 0.016785710 0.403485390 H1 H 0.118663600 -0.035646260 0.932104680 H2 H 0.081031910 -0.086621540 1.250116780 H3 H 0.043534070 0.053320920 0.957197100 H4 H 0.221390330 -0.089435130 0.593074150 H5 H 0.055174120 -0.118356480 1.595288930 H6 H -0.023765790 0.176337790 0.978344100 H7 H 0.350763790 -0.124312290 0.211687240 H8 H 0.240350650 0.154469430 0.881692930 H9 H 0.209442100 0.113997610 1.196920420 H10 H 0.171945040 0.253941230 0.904000450 H11 H 0.349800760 0.111184970 0.539877310 H12 H 0.159486490 0.044614060 1.552074940 H13 H 0.080547300 0.339308740 0.935125760 H14 H 0.455076000 0.038659290 0.168471280 O1 O 0.084704370 -0.067048020 1.782685330 O2 O -0.018972630 0.320013150 0.972345130 O3 O 0.472946790 -0.074875460 -0.034591360 N1 N 0.083910110 -0.074538380 1.542215640 N2 N 0.010064700 0.201114780 0.965162680 N3 N 0.360388720 -0.080094310 0.248019600 N4 N 0.140089990 0.013233030 1.518941360 N5 N 0.066244290 0.288886300 0.941889690 N6 N 0.416568520 0.007677170 0.224746190 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.9648 _cell_length_b 9.8083 _cell_length_c 12.1008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674815130 0.278725600 0.212036120 C2 C 0.657833440 0.321289390 0.330376650 C3 C 0.606067510 0.408076710 0.361766640 C4 C 0.598822280 0.434257360 0.474122710 C5 C 0.566019200 0.509065020 0.646142470 C6 C 0.748097560 0.318258710 0.193736480 C7 C 0.772249550 0.402515110 0.110211860 C8 C 0.840938990 0.426148700 0.107623210 C9 C 0.948272010 0.496238350 0.067501880 C10 C 0.672683990 0.122840350 0.210484280 C11 C 0.633404950 0.042783100 0.141074150 C12 C 0.638643500 -0.097934040 0.152609890 C13 C 0.628869520 -0.331167980 0.138561280 C14 C 0.754034760 0.170848250 0.356061290 C15 C 0.700936960 0.262593020 0.408740750 C16 C 0.693745740 0.288680700 0.521169860 C17 C 0.642025970 0.375424510 0.552669030 C18 C 0.791201400 0.259562170 0.272101110 C19 C 0.859928620 0.283117960 0.269616930 C20 C 0.884142890 0.367316080 0.186169700 C21 C 0.715787770 0.064143630 0.288849010 C22 C 0.721083630 -0.076613200 0.300478230 C23 C 0.681847090 -0.156766860 0.231156000 H1 H 0.641334050 0.324320660 0.151169940 H2 H 0.572776410 0.453394730 0.301241470 H3 H 0.738958040 0.447841970 0.049691640 H4 H 0.600113130 0.088120500 0.080559480 H5 H 0.515904540 0.570360960 0.501637400 H6 H 0.865858520 0.558606500 -0.028116250 H7 H 0.573436300 -0.198869810 0.036959790 H8 H 0.787514380 0.125259410 0.416932710 H9 H 0.727032760 0.243335610 0.581687810 H10 H 0.893215280 0.237781560 0.330139700 H11 H 0.754370330 -0.121939100 0.361006250 H12 H 0.641212890 0.399721980 0.729454010 H13 H 0.991167500 0.387965420 0.199698640 H14 H 0.698745850 -0.369508970 0.264774910 O1 O 0.535974950 0.566620640 0.719449590 O2 O 0.995617160 0.551168280 0.023645530 O3 O 0.611534180 -0.443722450 0.109128870 N1 N 0.553591710 0.514162440 0.532774890 N2 N 0.880932700 0.503183390 0.037260380 N3 N 0.607422280 -0.205345390 0.098107520 N4 N 0.621079340 0.422260730 0.655470520 N5 N 0.948420370 0.411282430 0.159956440 N6 N 0.674909890 -0.297246790 0.220803710 #END data_T2_01349 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 29.0913 _cell_length_b 18.7942 _cell_length_c 16.4573 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490149610 0.723560220 0.507183340 C2 C 0.445061730 0.706115350 0.550660050 C3 C 0.401055820 0.719140510 0.521004330 C4 C 0.364276180 0.699239980 0.570018250 C5 C 0.293237120 0.676900210 0.626140130 C6 C 0.517480160 0.770983300 0.565256930 C7 C 0.534377430 0.838572440 0.547882650 C8 C 0.558518340 0.873242190 0.609178100 C9 C 0.599913430 0.951606380 0.687958780 C10 C 0.516713870 0.653505960 0.501339630 C11 C 0.532949900 0.622301030 0.430218680 C12 C 0.556425490 0.558150780 0.437753610 C13 C 0.596590160 0.454131790 0.417314340 C14 C 0.503025690 0.664968830 0.647144530 C15 C 0.452067700 0.674235690 0.626813040 C16 C 0.415306770 0.654293050 0.675909680 C17 C 0.371298410 0.667286170 0.646348260 C18 C 0.524486150 0.739103530 0.641410450 C19 C 0.548628440 0.773724280 0.702789640 C20 C 0.565540580 0.841288510 0.685508400 C21 C 0.523719850 0.621626060 0.577493170 C22 C 0.547200870 0.557453360 0.585124870 C23 C 0.563447740 0.526197000 0.514083430 H1 H 0.484706280 0.748322970 0.448032720 H2 H 0.395647680 0.743755710 0.462186830 H3 H 0.528966300 0.863190160 0.489067390 H4 H 0.527535390 0.646921920 0.371406070 H5 H 0.300236600 0.724705780 0.511306820 H6 H 0.581003550 0.976196720 0.567898930 H7 H 0.577949410 0.520756440 0.320126250 H8 H 0.508465990 0.640207000 0.706296530 H9 H 0.420719850 0.629666240 0.734719410 H10 H 0.554038600 0.749099970 0.761601590 H11 H 0.552607860 0.532832410 0.643939630 H12 H 0.320603860 0.632026770 0.732695150 H13 H 0.601371870 0.883517420 0.789286930 H14 H 0.598317570 0.428078140 0.541514930 O1 O 0.252068050 0.673386220 0.636056500 O2 O 0.620841550 1.003699100 0.710383170 O3 O 0.616824420 0.405505720 0.384950080 N1 N 0.316967120 0.704344830 0.559483160 N2 N 0.579586880 0.939590180 0.612422720 N3 N 0.576742610 0.513591610 0.380663480 N4 N 0.327936450 0.654430370 0.678716760 N5 N 0.590555980 0.889675970 0.731656570 N6 N 0.587711710 0.463677150 0.499897330 #END data_T2_01350 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 13.7393 _cell_length_b 37.2554 _cell_length_c 9.843 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607111810 0.088043860 0.572517160 C2 C 0.538513900 0.103561670 0.465123770 C3 C 0.549953670 0.100783490 0.325026170 C4 C 0.479237930 0.116804280 0.244058060 C5 C 0.384601790 0.138171930 0.068797550 C6 C 0.638233780 0.119635950 0.661773670 C7 C 0.733545570 0.130381100 0.687056320 C8 C 0.746717420 0.159925260 0.771516560 C9 C 0.806896390 0.206245750 0.901567660 C10 C 0.544625680 0.063796990 0.662638280 C11 C 0.561204970 0.027587300 0.688602240 C12 C 0.495621600 0.010164790 0.773732830 C13 C 0.410447300 -0.030196250 0.905014570 C14 C 0.460943640 0.121483430 0.677774110 C15 C 0.458983670 0.121756140 0.522394420 C16 C 0.388178540 0.137793500 0.441521960 C17 C 0.399522770 0.135041040 0.301461810 C18 C 0.558703110 0.137830590 0.719044620 C19 C 0.571768650 0.167391520 0.803553100 C20 C 0.667002240 0.178162150 0.828920380 C21 C 0.465094850 0.081991600 0.719909220 C22 C 0.399429100 0.064597560 0.805098470 C23 C 0.415906610 0.028401490 0.831136510 H1 H 0.668885720 0.073911950 0.528028480 H2 H 0.611372740 0.086728460 0.280802900 H3 H 0.794964630 0.116327890 0.642824810 H4 H 0.622624350 0.013536280 0.644361330 H5 H 0.512830580 0.108901300 0.032561970 H6 H 0.899442500 0.171220650 0.794976120 H7 H 0.536483610 -0.045240640 0.798099920 H8 H 0.399168440 0.135616400 0.722254470 H9 H 0.326753550 0.151841970 0.485759070 H10 H 0.510343710 0.181441790 0.847782130 H11 H 0.338004660 0.078650100 0.849318750 H12 H 0.281624040 0.161795420 0.199056030 H13 H 0.668236380 0.224114470 0.961473130 H14 H 0.305278120 0.007653720 0.964596480 O1 O 0.354351060 0.144936320 -0.043837140 O2 O 0.862140250 0.226785910 0.957556410 O3 O 0.385411950 -0.057521840 0.961643590 N1 N 0.468324240 0.119125190 0.103891690 N2 N 0.829955110 0.177421080 0.817027530 N3 N 0.490467890 -0.025049750 0.819983340 N4 N 0.343802760 0.147612450 0.193561000 N5 N 0.705433620 0.205908530 0.906696260 N6 N 0.365946120 0.003437620 0.909652170 #END data_T2_01351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.3568 _cell_length_b 9.666 _cell_length_c 23.6906 _cell_angle_alpha 90.0 _cell_angle_beta 45.1044 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324942700 0.331640140 0.779106690 C2 C 0.343254970 0.291582390 0.821354230 C3 C 0.312637930 0.204596820 0.887120460 C4 C 0.336704040 0.180896780 0.916955220 C5 C 0.357239560 0.109544280 0.987720550 C6 C 0.322434090 0.489762040 0.780474220 C7 C 0.274302010 0.569461360 0.811868920 C8 C 0.280852870 0.712479930 0.807315250 C9 C 0.269066280 0.948801330 0.814605990 C10 C 0.375681420 0.290569660 0.691743710 C11 C 0.372326550 0.202735610 0.648540320 C12 C 0.423665580 0.178171060 0.569373940 C13 C 0.494540300 0.105196750 0.438961730 C14 C 0.422242920 0.444247710 0.715145940 C15 C 0.396196140 0.352852330 0.786552980 C16 C 0.420327320 0.329227920 0.816330250 C17 C 0.389768290 0.242309060 0.882073080 C18 C 0.375375550 0.551032510 0.745672860 C19 C 0.381992520 0.694093600 0.741078080 C20 C 0.333917150 0.773892680 0.772433200 C21 C 0.428622960 0.351839960 0.656942280 C22 C 0.480016390 0.327367450 0.577749940 C23 C 0.476729740 0.239583200 0.534491800 H1 H 0.283820630 0.284048080 0.806140520 H2 H 0.271753950 0.157271050 0.913990080 H3 H 0.233416500 0.522136160 0.838744210 H4 H 0.331439170 0.155411550 0.675422280 H5 H 0.281667950 0.044006580 1.017975550 H6 H 0.200947020 0.812347850 0.859481260 H7 H 0.407368230 0.040009900 0.515591770 H8 H 0.463364220 0.491837620 0.688116590 H9 H 0.461217170 0.376540160 0.789445580 H10 H 0.422880890 0.741406490 0.714198960 H11 H 0.520902900 0.374682170 0.550877340 H12 H 0.435575950 0.222127410 0.916803240 H13 H 0.354855340 0.990469670 0.758307420 H14 H 0.561276090 0.218133260 0.414418900 O1 O 0.353928160 0.053183910 1.036430860 O2 O 0.247908920 1.062348750 0.828250300 O3 O 0.519029940 0.047922080 0.376579290 N1 N 0.318146960 0.101563290 0.980394030 N2 N 0.242639170 0.820259290 0.832151050 N3 N 0.435717810 0.097863790 0.510476640 N4 N 0.401037620 0.197494210 0.925905250 N5 N 0.325529730 0.916190420 0.777662740 N6 N 0.518608520 0.193794670 0.455988100 #END data_T2_01352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.5353 _cell_length_b 12.6966 _cell_length_c 12.4952 _cell_angle_alpha 90.0 _cell_angle_beta 83.1259 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151505490 0.370755160 0.313414710 C2 C 0.124891890 0.353393380 0.248564490 C3 C 0.094428540 0.364961630 0.287017320 C4 C 0.073563570 0.345464910 0.214972080 C5 C 0.030861970 0.323022360 0.130252930 C6 C 0.169547630 0.267954740 0.305740240 C7 C 0.176639060 0.207653310 0.392282400 C8 C 0.193339850 0.116279580 0.368334330 C9 C 0.219969270 -0.038800130 0.372380260 C10 C 0.171765080 0.453146630 0.251493140 C11 C 0.180710630 0.548580310 0.292408600 C12 C 0.199263470 0.612982390 0.222821290 C13 C 0.229309510 0.745403190 0.142633650 C14 C 0.168595430 0.315501880 0.116816150 C15 C 0.134190600 0.323330090 0.141595040 C16 C 0.113343280 0.303808850 0.069427130 C17 C 0.082883880 0.315331790 0.107753910 C18 C 0.178846370 0.237891100 0.198770120 C19 C 0.195553940 0.146499890 0.174689880 C20 C 0.202660180 0.086146070 0.261116020 C21 C 0.181063820 0.423083140 0.144522890 C22 C 0.199625410 0.487427010 0.074817400 C23 C 0.208583790 0.582849370 0.115603350 H1 H 0.144281820 0.394105550 0.396502140 H2 H 0.087248890 0.388189480 0.369629100 H3 H 0.169457430 0.230876450 0.474894210 H4 H 0.173526750 0.571797710 0.375020660 H5 H 0.028262100 0.368422550 0.292911510 H6 H 0.201392930 0.037179300 0.514579800 H7 H 0.209936530 0.755118140 0.304241110 H8 H 0.175817140 0.292149330 0.033728000 H9 H 0.120526360 0.280600510 -0.013188120 H10 H 0.202735100 0.123286910 0.092074670 H11 H 0.206804480 0.464207950 -0.007797540 H12 H 0.055294760 0.281023960 -0.018065020 H13 H 0.228426280 -0.050218740 0.203603400 H14 H 0.236969760 0.667718440 -0.006734960 O1 O 0.004707260 0.318949340 0.113072760 O2 O 0.232106250 -0.116109710 0.404219250 O3 O 0.243324090 0.826858600 0.127950140 N1 N 0.042142660 0.349457560 0.226183150 N2 N 0.204083090 0.039609100 0.433528240 N3 N 0.212082310 0.711140170 0.236791610 N4 N 0.056701750 0.302387220 0.058699750 N5 N 0.218642030 -0.007461710 0.266044780 N6 N 0.226641270 0.664069640 0.069307910 #END data_T2_01353 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 61.8396 _cell_length_b 12.5545 _cell_length_c 14.8508 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417693350 0.308151060 0.339402590 C2 C 0.415996630 0.224767370 0.414175310 C3 C 0.404937360 0.128424110 0.408825210 C4 C 0.405326920 0.063205930 0.484542900 C5 C 0.401043070 -0.070746930 0.588903700 C6 C 0.409150570 0.412209410 0.379479150 C7 C 0.392330830 0.473510670 0.344954900 C8 C 0.386960900 0.565975980 0.391487330 C9 C 0.372050230 0.723033210 0.441976870 C10 C 0.441869270 0.325364450 0.323169510 C11 C 0.452562140 0.313600020 0.241306890 C12 C 0.474711390 0.332972460 0.240491190 C13 C 0.510590040 0.355124150 0.203597150 C14 C 0.438068930 0.363559870 0.483619370 C15 C 0.427083030 0.254915510 0.492643710 C16 C 0.427488540 0.189749180 0.568440510 C17 C 0.416439090 0.093424080 0.563193720 C18 C 0.420237000 0.442357740 0.457948130 C19 C 0.414882240 0.534836200 0.504571950 C20 C 0.398073040 0.596194320 0.470138430 C21 C 0.452955740 0.355512710 0.401638520 C22 C 0.475113380 0.374925380 0.400923070 C23 C 0.485823560 0.363190560 0.319141810 H1 H 0.409081720 0.284731150 0.278454390 H2 H 0.396377260 0.105141370 0.348218190 H3 H 0.383769570 0.450223970 0.284351840 H4 H 0.443999450 0.290309020 0.180708400 H5 H 0.387196330 -0.080212370 0.459853570 H6 H 0.360654840 0.646500720 0.325336370 H7 H 0.487486870 0.309655760 0.107109520 H8 H 0.446679840 0.386974590 0.544570780 H9 H 0.436052650 0.213033070 0.629037360 H10 H 0.423445200 0.558116240 0.565172690 H11 H 0.483674910 0.398201730 0.461528410 H12 H 0.419426120 0.007432510 0.687973270 H13 H 0.392884880 0.734147530 0.553455110 H14 H 0.519716600 0.397302980 0.335228960 O1 O 0.395609190 -0.153063960 0.624818360 O2 O 0.360750510 0.801431990 0.448132890 O3 O 0.527335840 0.358995230 0.161510020 N1 N 0.396221780 -0.035938650 0.501985370 N2 N 0.371393170 0.643810690 0.376167260 N3 N 0.490028130 0.328764890 0.172036090 N4 N 0.413579890 0.011264550 0.624844250 N5 N 0.388751180 0.691013660 0.499026530 N6 N 0.507386220 0.375967770 0.294895370 #END data_T2_01354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.145 _cell_length_b 13.6894 _cell_length_c 31.7484 _cell_angle_alpha 90.0 _cell_angle_beta 104.1678 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030337900 0.471555660 0.322503070 C2 C 0.063998000 0.373324460 0.320575810 C3 C 0.079526560 0.333209340 0.284094870 C4 C 0.110258820 0.242604580 0.289033340 C5 C 0.160330030 0.097412360 0.280060630 C6 C -0.030408670 0.449560710 0.338920230 C7 C -0.094284750 0.473552230 0.317864870 C8 C -0.142971650 0.447077470 0.338235460 C9 C -0.239465870 0.420251790 0.357744990 C10 C 0.075929000 0.530384890 0.358417300 C11 C 0.101487190 0.622317830 0.353751650 C12 C 0.142260070 0.663796500 0.390514370 C13 C 0.210874930 0.762381890 0.440276470 C14 C 0.057387480 0.381760840 0.396206950 C15 C 0.078715700 0.324467180 0.360678220 C16 C 0.109464370 0.233826900 0.365668450 C17 C 0.125010780 0.193633710 0.329228970 C18 C -0.015690940 0.400703010 0.379022860 C19 C -0.064346580 0.374168610 0.399439270 C20 C -0.128219840 0.398106340 0.378431140 C21 C 0.090646820 0.481527190 0.398519980 C22 C 0.131425040 0.522934740 0.435325590 C23 C 0.157012010 0.614825780 0.430709930 H1 H 0.018906360 0.509502380 0.291353120 H2 H 0.068163850 0.370950670 0.253125470 H3 H -0.105648260 0.511286790 0.286893850 H4 H 0.090122480 0.660044530 0.322778700 H5 H 0.129096330 0.196252390 0.228469360 H6 H -0.236916880 0.491821770 0.299591730 H7 H 0.175377950 0.805023690 0.375145040 H8 H 0.068819690 0.343808380 0.427355510 H9 H 0.120835120 0.196102000 0.396641790 H10 H -0.052976640 0.336437050 0.430411020 H11 H 0.142793520 0.485195440 0.466295510 H12 H 0.171882970 0.054216590 0.345053060 H13 H -0.194130530 0.349787830 0.416175960 H14 H 0.218163490 0.662988710 0.491729050 O1 O 0.183907920 0.030754170 0.264006980 O2 O -0.296825090 0.418975460 0.357424100 O3 O 0.244702210 0.830337940 0.456656420 N1 N 0.132082260 0.182967200 0.260059400 N2 N -0.210282390 0.459426040 0.326583300 N3 N 0.175353720 0.752402130 0.397257480 N4 N 0.155126030 0.106470840 0.322848230 N5 N -0.187238750 0.382929040 0.389372000 N6 N 0.198397550 0.675905220 0.460046270 #END data_T2_01355 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 9.6806 _cell_length_b 23.4679 _cell_length_c 13.2809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050712030 0.808099430 0.635540200 C2 C -0.040793930 0.860582130 0.650261800 C3 C -0.064701440 0.903099070 0.579312610 C4 C -0.151677210 0.947540050 0.607358130 C5 C -0.284646250 1.028730550 0.615904120 C6 C 0.157448710 0.809608790 0.720429250 C7 C 0.300279240 0.809262500 0.708495740 C8 C 0.380073250 0.810824190 0.795570630 C9 C 0.554875450 0.812871970 0.913052260 C10 C -0.041261830 0.756425350 0.656377300 C11 C -0.065560220 0.711372650 0.590570990 C12 C -0.152943680 0.668220370 0.623756030 C13 C -0.286688960 0.587746430 0.641777230 C14 C -0.061492840 0.811497610 0.811678980 C15 C -0.101844660 0.862430980 0.746099120 C16 C -0.188886890 0.906859990 0.774258410 C17 C -0.212869960 0.949393190 0.703418220 C18 C 0.096397710 0.811457720 0.816267220 C19 C 0.176092350 0.813023560 0.903443520 C20 C 0.318880680 0.812677450 0.891631030 C21 C -0.102313070 0.758274250 0.752215270 C22 C -0.189746130 0.715133710 0.785517770 C23 C -0.214136320 0.670073460 0.719815910 H1 H 0.098131680 0.806665230 0.561098750 H2 H -0.017557890 0.901665600 0.505294790 H3 H 0.347423370 0.807833540 0.634477840 H4 H -0.018414890 0.709948920 0.516553100 H5 H -0.172309210 1.007542700 0.485697800 H6 H 0.596274480 0.809917660 0.757737760 H7 H -0.174196000 0.603827260 0.509378800 H8 H -0.108914660 0.812935610 0.886119450 H9 H -0.236043930 0.908282590 0.848272330 H10 H 0.128935930 0.814450570 0.977457390 H11 H -0.236900830 0.716565820 0.859532000 H12 H -0.349793160 1.012917750 0.764311330 H13 H 0.418791350 0.815291420 1.036351820 H14 H -0.351677670 0.609201690 0.787993390 O1 O -0.341180140 1.073054840 0.594099700 O2 O 0.668302980 0.813480450 0.951406530 O3 O -0.343670570 0.542799440 0.625198940 N1 N -0.196744780 0.995826630 0.556347100 N2 N 0.522177770 0.810979280 0.810809180 N3 N -0.198470750 0.618197600 0.578511100 N4 N -0.292332790 0.998721360 0.706400660 N5 N 0.426589880 0.813874390 0.960862820 N6 N -0.294059070 0.621092610 0.728564790 #END data_T2_01356 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 22.9557 _cell_length_b 41.3881 _cell_length_c 9.896 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823945340 0.515448000 0.666393230 C2 C 0.844086690 0.487307420 0.577741850 C3 C 0.828055470 0.455085730 0.593101610 C4 C 0.851184960 0.433026560 0.501600560 C5 C 0.876785570 0.387873730 0.379395020 C6 C 0.879335090 0.531387270 0.720624510 C7 C 0.892954850 0.536235460 0.856160850 C8 C 0.945738280 0.551257510 0.884857720 C9 C 1.026059090 0.574542030 0.984476560 C10 C 0.796049180 0.540025260 0.570787280 C11 C 0.739631430 0.552126280 0.580301650 C12 C 0.722359000 0.574400350 0.482940820 C13 C 0.673384600 0.611067640 0.349904020 C14 C 0.893612180 0.533542940 0.476267500 C15 C 0.881992450 0.497152970 0.474294290 C16 C 0.905160840 0.475112790 0.382675400 C17 C 0.889178820 0.442894960 0.397912430 C18 C 0.917241170 0.541232860 0.617176390 C19 C 0.970061050 0.556262670 0.645732310 C20 C 0.983732370 0.561125920 0.781169620 C21 C 0.833955200 0.549870830 0.467338920 C22 C 0.816737300 0.572153380 0.369874500 C23 C 0.760352750 0.584268770 0.379252900 H1 H 0.794502860 0.507799500 0.746744750 H2 H 0.798776050 0.447484180 0.672989950 H3 H 0.863677670 0.528631690 0.936049900 H4 H 0.710356980 0.544519930 0.660191950 H5 H 0.820164230 0.385107180 0.545980980 H6 H 0.956821550 0.556005450 1.099933900 H7 H 0.633948300 0.589436900 0.518969940 H8 H 0.923055760 0.541189320 0.395914630 H9 H 0.934431280 0.482718610 0.302776430 H10 H 0.999333700 0.563866310 0.565834090 H11 H 0.846012820 0.579754610 0.289977830 H12 H 0.930362030 0.413729560 0.245243050 H13 H 1.067019100 0.584628560 0.799196420 H14 H 0.744146620 0.618059830 0.218233530 O1 O 0.880432260 0.360214060 0.340538810 O2 O 1.059919260 0.584681100 1.068118290 O3 O 0.635845390 0.628587420 0.305052510 N1 N 0.844518740 0.399794640 0.487945040 N2 N 0.972350040 0.559646280 1.006105410 N3 N 0.670346820 0.590924990 0.462708030 N4 N 0.903868160 0.415209920 0.325975830 N5 N 1.031699720 0.575061390 0.844136270 N6 N 0.729696420 0.606340140 0.300738480 #END data_T2_01357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0497 _cell_length_b 18.3875 _cell_length_c 16.1688 _cell_angle_alpha 90.0 _cell_angle_beta 130.3957 _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 0.360718050 0.030828160 0.714002420 C2 C 0.455789130 0.072688880 0.820907130 C3 C 0.447993180 0.075450910 0.902716000 C4 C 0.544486210 0.116746210 0.994172130 C5 C 0.677028800 0.176152060 1.158749500 C6 C 0.303690730 0.086727430 0.623504490 C7 C 0.167968250 0.101305350 0.539292090 C8 C 0.136510840 0.154412660 0.464686210 C9 C 0.032920810 0.235607560 0.322789100 C10 C 0.449568300 -0.020070240 0.709313800 C11 C 0.436540500 -0.095294320 0.697298850 C12 C 0.527813240 -0.132010740 0.694917550 C13 C 0.650737930 -0.216593640 0.686323980 C14 C 0.546264540 0.099367830 0.731134220 C15 C 0.556745120 0.109981290 0.830228400 C16 C 0.653351230 0.151308740 0.921676960 C17 C 0.645676980 0.154125310 1.003515140 C18 C 0.404647280 0.124020190 0.632825820 C19 C 0.373328580 0.177164020 0.558253450 C20 C 0.237701590 0.191792020 0.474029120 C21 C 0.550525070 0.017222460 0.718635240 C22 C 0.641899460 -0.019435970 0.716259920 C23 C 0.629003800 -0.094631780 0.704260530 H1 H 0.282302110 0.001862870 0.706764980 H2 H 0.370028490 0.046642760 0.895515740 H3 H 0.090003420 0.072501360 0.532096260 H4 H 0.358575050 -0.124093320 0.690107800 H5 H 0.511394110 0.112559470 1.108343730 H6 H -0.078288390 0.166985600 0.343013860 H7 H 0.487337760 -0.246999250 0.675856040 H8 H 0.624682370 0.128335840 0.738377310 H9 H 0.731325350 0.180103200 0.928875240 H10 H 0.451302510 0.205962580 0.565456030 H11 H 0.719872470 0.009367690 0.723466700 H12 H 0.804888670 0.220974290 1.135442400 H13 H 0.215205550 0.275399600 0.370110520 H14 H 0.780830690 -0.138584180 0.702952340 O1 O 0.722283040 0.198636800 1.247054910 O2 O -0.052225740 0.270115600 0.241837730 O3 O 0.690695640 -0.273625190 0.679017780 N1 N 0.565888910 0.130996130 1.088792830 N2 N 0.014308650 0.181913110 0.372922810 N3 N 0.543357760 -0.205317740 0.684222720 N4 N 0.723957020 0.189385230 1.103387330 N5 N 0.172376750 0.240302630 0.387517630 N6 N 0.701426240 -0.146928370 0.698817660 #END data_T2_01358 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 14.6718 _cell_length_b 43.6628 _cell_length_c 22.3016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389412260 0.375896980 0.185195210 C2 C 0.441578940 0.387277320 0.240244250 C3 C 0.481978400 0.415933420 0.246611340 C4 C 0.526488140 0.421919220 0.300430660 C5 C 0.606861390 0.442863530 0.379040080 C6 C 0.436671740 0.346342900 0.165444280 C7 C 0.472957150 0.340571810 0.108901500 C8 C 0.513341270 0.312121740 0.099796940 C9 C 0.586086760 0.269513980 0.062277590 C10 C 0.294952480 0.366483790 0.207627870 C11 C 0.212076930 0.377657250 0.186572160 C12 C 0.133272950 0.366158040 0.212966440 C13 C -0.013953340 0.354835890 0.240966000 C14 C 0.396692780 0.335554980 0.269613350 C15 C 0.445540130 0.365327170 0.286176190 C16 C 0.490036160 0.371283930 0.340043120 C17 C 0.530458520 0.399918040 0.346469420 C18 C 0.440633110 0.324392600 0.211376500 C19 C 0.481015070 0.295921890 0.202334340 C20 C 0.517311920 0.290120490 0.145835740 C21 C 0.298913750 0.344533500 0.253560180 C22 C 0.220134950 0.333007540 0.280004390 C23 C 0.137243260 0.344156910 0.259005090 H1 H 0.386337710 0.392947150 0.149518790 H2 H 0.478909110 0.432885590 0.211137860 H3 H 0.469894360 0.357524780 0.073429270 H4 H 0.209021910 0.394611130 0.151101200 H5 H 0.583035060 0.467406780 0.299461650 H6 H 0.564007220 0.308703770 0.009463050 H7 H 0.014681340 0.386821130 0.173061540 H8 H 0.399771950 0.318505900 0.305291610 H9 H 0.493085620 0.354331670 0.375517180 H10 H 0.484070940 0.278970410 0.237809600 H11 H 0.223198590 0.316056810 0.315480780 H12 H 0.594551050 0.403594420 0.432992920 H13 H 0.575521710 0.244890950 0.142993710 H14 H 0.026197270 0.323008220 0.306592000 O1 O 0.650149640 0.460504560 0.409738820 O2 O 0.625147800 0.252057280 0.028842900 O3 O -0.096352180 0.354662200 0.243723650 N1 N 0.573034390 0.447529790 0.321299570 N2 N 0.555247820 0.299082810 0.050041550 N3 N 0.041418420 0.372145230 0.203055370 N4 N 0.579236380 0.413162190 0.393215810 N5 N 0.561450410 0.264715240 0.121957900 N6 N 0.047620760 0.337777660 0.274971840 #END data_T2_01359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7302 _cell_length_b 7.2521 _cell_length_c 41.6293 _cell_angle_alpha 90.0 _cell_angle_beta 65.2186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.563645800 0.427908550 0.654492750 C2 C 0.695194000 0.346800950 0.654523300 C3 C 0.805796630 0.446904730 0.654560120 C4 C 0.916433830 0.347026560 0.654593710 C5 C 1.120633330 0.250002170 0.654649510 C6 C 0.550558010 0.346801310 0.622124810 C7 C 0.539532880 0.446905820 0.594908990 C8 C 0.528499970 0.347025060 0.567686950 C9 C 0.508136280 0.250000520 0.517446200 C10 C 0.445172940 0.346801690 0.686835000 C11 C 0.345570490 0.446905390 0.714037170 C12 C 0.245947690 0.347025640 0.741247400 C13 C 0.062088650 0.250002230 0.791467170 C14 C 0.563646010 0.072094420 0.654492800 C15 C 0.695193840 0.153202110 0.654523340 C16 C 0.805796640 0.053098890 0.654560210 C17 C 0.916433700 0.152977640 0.654593790 C18 C 0.550558020 0.153201240 0.622124810 C19 C 0.539533160 0.053095840 0.594909080 C20 C 0.528500050 0.152975730 0.567686910 C21 C 0.445172910 0.153201460 0.686835060 C22 C 0.345570780 0.053097640 0.714037200 C23 C 0.245947440 0.152977140 0.741247480 H1 H 0.563650560 0.578285100 0.654492380 H2 H 0.805784060 0.596422770 0.654563370 H3 H 0.539531050 0.596423860 0.594910700 H4 H 0.345581110 0.596423580 0.714036990 H5 H 1.073566780 0.531412720 0.654636860 H6 H 0.512809890 0.531411370 0.529028870 H7 H 0.104484220 0.531412520 0.779895770 H8 H 0.563650630 -0.078282140 0.654492520 H9 H 0.805784630 -0.096419140 0.654563590 H10 H 0.539531650 -0.096422190 0.594910950 H11 H 0.345581340 -0.096420540 0.714037070 H12 H 1.073566750 -0.031408490 0.654637020 H13 H 0.512806690 -0.031410130 0.529029190 H14 H 0.104482440 -0.031409110 0.779895520 O1 O 1.233398890 0.250002070 0.654680410 O2 O 0.496865120 0.250000000 0.489704920 O3 O -0.039430090 0.250002040 0.819203250 N1 N 1.040606390 0.401561990 0.654630940 N2 N 0.516102250 0.401560470 0.537136340 N3 N 0.134137540 0.401561830 0.771786670 N4 N 1.040606080 0.098442000 0.654631070 N5 N 0.516102840 0.098440340 0.537136330 N6 N 0.134137910 0.098441400 0.771786760 #END data_T2_01360 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 11.6156 _cell_length_b 39.0032 _cell_length_c 24.2688 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300041060 0.458347580 0.203354490 C2 C 0.348766540 0.423518160 0.220551400 C3 C 0.433113200 0.405061150 0.192638280 C4 C 0.465963480 0.373732080 0.215081360 C5 C 0.549062750 0.321525310 0.234510530 C6 C 0.169754480 0.453528650 0.198411350 C7 C 0.103540540 0.460307590 0.151873700 C8 C -0.014202460 0.454223490 0.155691760 C9 C -0.209021310 0.448611700 0.140750750 C10 C 0.318944560 0.482347190 0.252378320 C11 C 0.378216000 0.513350600 0.251223290 C12 C 0.385997350 0.531495050 0.300435140 C13 C 0.422850490 0.570598040 0.369273240 C14 C 0.208403040 0.435459400 0.292955900 C15 C 0.298906120 0.411064730 0.269303630 C16 C 0.331690620 0.379729170 0.291806820 C17 C 0.415987230 0.361249700 0.263946960 C18 C 0.119893670 0.441075110 0.247163860 C19 C 0.002117050 0.434975260 0.251043290 C20 C -0.064179070 0.441741030 0.204557370 C21 C 0.269083860 0.469893660 0.301130910 C22 C 0.276792840 0.488018410 0.350392270 C23 C 0.336021190 0.519012730 0.349300660 H1 H 0.338771230 0.468019620 0.165486150 H2 H 0.471624540 0.414682160 0.154989430 H3 H 0.142052720 0.469926040 0.114223370 H4 H 0.416728770 0.522966110 0.213571100 H5 H 0.596626050 0.350222120 0.164798980 H6 H -0.097403020 0.466573410 0.078963560 H7 H 0.481094000 0.578244970 0.288175790 H8 H 0.169675770 0.425785200 0.330823490 H9 H 0.293187290 0.370114230 0.329461550 H10 H -0.036385520 0.425357840 0.288696550 H11 H 0.238290250 0.478398100 0.388043670 H12 H 0.451674470 0.314018030 0.306529150 H13 H -0.242355800 0.430370040 0.220694010 H14 H 0.336140140 0.542041240 0.429905790 O1 O 0.608752360 0.296141630 0.231747470 O2 O -0.302810480 0.448965290 0.119010640 O3 O 0.457018390 0.595635580 0.393797600 N1 N 0.545746630 0.349289000 0.198308160 N2 N -0.103436270 0.458117630 0.118016390 N3 N 0.437647550 0.562578200 0.313705470 N4 N 0.467679710 0.329790530 0.274640160 N5 N -0.181503240 0.438618970 0.194348290 N6 N 0.359580760 0.543079560 0.390037540 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.377 _cell_length_b 26.8726 _cell_length_c 21.7186 _cell_angle_alpha 90.0 _cell_angle_beta 98.0305 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239892690 0.347724260 0.616229540 C2 C 0.250127490 0.379254450 0.675399140 C3 C 0.288965180 0.362935380 0.735222420 C4 C 0.291916810 0.397516370 0.783096490 C5 C 0.313012050 0.439114480 0.876676530 C6 C 0.120320970 0.351089770 0.586944140 C7 C 0.049976060 0.311082230 0.572379120 C8 C -0.056272900 0.321970630 0.545842410 C9 C -0.236698740 0.319842980 0.502089490 C10 C 0.305583950 0.374759480 0.571784840 C11 C 0.391044240 0.354661080 0.544494030 C12 C 0.440643640 0.385464240 0.505233470 C13 C 0.547853720 0.420092170 0.438000580 C14 C 0.176049970 0.438285090 0.594942490 C15 C 0.215390630 0.428528680 0.663816720 C16 C 0.218305790 0.463165750 0.711662400 C17 C 0.257099250 0.446905170 0.771487160 C18 C 0.085583750 0.400364300 0.575361700 C19 C -0.020684010 0.411313680 0.548818970 C20 C -0.091090850 0.371359500 0.534233100 C21 C 0.270846860 0.424034080 0.560202400 C22 C 0.320384330 0.454891930 0.520933990 C23 C 0.405826190 0.434852940 0.493624120 H1 H 0.266874160 0.309451060 0.625228180 H2 H 0.315800810 0.324881070 0.744163300 H3 H 0.076808860 0.273028040 0.581324360 H4 H 0.417873380 0.316606930 0.553444270 H5 H 0.354630670 0.363594600 0.870605040 H6 H -0.148627290 0.254401010 0.527663820 H7 H 0.569638390 0.346182150 0.469005820 H8 H 0.149068200 0.476558720 0.585948060 H9 H 0.191486570 0.501221350 0.702713280 H10 H -0.047506060 0.449369400 0.539874120 H11 H 0.293558150 0.492947670 0.511993860 H12 H 0.253645380 0.506842300 0.836933390 H13 H -0.249612670 0.397648600 0.493990710 H14 H 0.468651450 0.489429600 0.435333080 O1 O 0.334275490 0.448449340 0.931560000 O2 O -0.326716420 0.305030630 0.481122560 O3 O 0.616684680 0.425580720 0.404086490 N1 N 0.325126540 0.393916880 0.846796260 N2 N -0.145618540 0.291779130 0.526022110 N3 N 0.526210580 0.377624460 0.471139330 N4 N 0.270738750 0.471066140 0.828661520 N5 N -0.200006680 0.368928420 0.507887710 N6 N 0.471822730 0.454773870 0.453004880 #END data_T2_01362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 13.8007 _cell_length_b 12.619 _cell_length_c 25.6595 _cell_angle_alpha 89.703 _cell_angle_beta 128.4248 _cell_angle_gamma 137.3297 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848393530 0.326395320 0.976898130 C2 C 0.708702450 0.320382230 0.910072170 C3 C 0.465191660 0.189266950 0.853925500 C4 C 0.371470720 0.207990570 0.797737590 C5 C 0.133031640 0.177068100 0.694026450 C6 C 0.775462850 0.186676680 0.910045240 C7 C 0.588054160 -0.056926170 0.853857780 C8 C 0.550488220 -0.150685180 0.797643830 C9 C 0.415729240 -0.389163510 0.693903680 C10 C 1.243392280 0.654522810 1.110574500 C11 C 1.449418870 0.804332100 1.222998470 C12 C 1.805373750 1.104081540 1.335434730 C13 C 2.396889670 1.591862200 1.542953120 C14 C 1.115025340 0.593061710 0.976869110 C15 C 0.853777620 0.465475970 0.910056560 C16 C 0.760293300 0.484406700 0.853893550 C17 C 0.516883250 0.353421780 0.797721990 C18 C 0.920538430 0.331770920 0.910029430 C19 C 0.883158530 0.238216590 0.853825710 C20 C 0.695900160 -0.005254520 0.797627850 C21 C 1.388468310 0.799617550 1.110558840 C22 C 1.744521180 1.099472660 1.222966220 C23 C 1.950786170 1.249512570 1.335419220 H1 H 0.735698850 0.213690400 0.976907180 H2 H 0.353183860 0.077237360 0.853951490 H3 H 0.476022720 -0.168971020 0.853874820 H4 H 1.337359330 0.692268650 1.223004890 H5 H -0.006127620 -0.009946870 0.717952780 H6 H 0.252713920 -0.528313380 0.717852180 H7 H 2.066422730 1.285304630 1.495142790 H8 H 1.227702700 0.705757750 0.976853830 H9 H 0.872370090 0.596491260 0.853895140 H10 H 0.995212100 0.350286110 0.853818500 H11 H 1.856546940 1.211523320 1.222948320 H12 H 0.415627220 0.411862390 0.717907160 H13 H 0.674474640 -0.106501180 0.717808580 H14 H 2.488178640 1.707112520 1.495097170 O1 O -0.038792280 0.119836510 0.636758330 O2 O 0.301215560 -0.560980140 0.636639940 O3 O 2.683387040 1.821087950 1.657555720 N1 N 0.141414330 0.104118350 0.734688180 N2 N 0.383488230 -0.380781300 0.734577920 N3 N 2.080006830 1.315617780 1.461640150 N4 N 0.368560530 0.331293650 0.734663880 N5 N 0.610632440 -0.153607340 0.734552810 N6 N 2.307152110 1.542792770 1.461615410 #END data_T2_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 21.4363 _cell_length_b 21.4363 _cell_length_c 21.4363 _cell_angle_alpha 117.1997 _cell_angle_beta 117.1997 _cell_angle_gamma 117.1997 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715223050 0.407881950 0.803786210 C2 C 0.749450690 0.471161800 0.786044350 C3 C 0.840881020 0.600993350 0.878226950 C4 C 0.857914330 0.639818150 0.843172780 C5 C 0.921817420 0.751207580 0.834020250 C6 C 0.568679480 0.294218790 0.693304360 C7 C 0.508068060 0.275238530 0.707486310 C8 C 0.373027570 0.165211620 0.594413370 C9 C 0.156282460 0.001888980 0.441281070 C10 C 0.737021920 0.347512250 0.777199580 C11 C 0.818000110 0.373383730 0.861944310 C12 C 0.824592200 0.308229220 0.819456500 C13 C 0.869248150 0.227728240 0.796597920 C14 C 0.582843280 0.245925160 0.577396720 C15 C 0.677422660 0.383040790 0.662865580 C16 C 0.694366560 0.421743720 0.627664980 C17 C 0.785718940 0.551492330 0.719707680 C18 C 0.496650890 0.206097220 0.570124750 C19 C 0.361552200 0.095987230 0.456921780 C20 C 0.300831750 0.076885550 0.470947860 C21 C 0.664993460 0.259390720 0.654019970 C22 C 0.671484830 0.194133290 0.611381060 C23 C 0.752396970 0.219903560 0.695991670 H1 H 0.771171480 0.476332200 0.899465100 H2 H 0.896513860 0.669047090 0.973361370 H3 H 0.563700960 0.343297290 0.802620860 H4 H 0.873632690 0.441448120 0.957078890 H5 H 1.003466980 0.843444840 1.000951030 H6 H 0.302617650 0.157435070 0.641397170 H7 H 0.955355030 0.364215670 0.966698610 H8 H 0.526897230 0.177480720 0.481719110 H9 H 0.638744250 0.353684950 0.532535640 H10 H 0.305929890 0.027933330 0.361792530 H11 H 0.615861530 0.126084370 0.516251370 H12 H 0.794070780 0.587264020 0.642851720 H13 H 0.093220390 -0.098747930 0.283297170 H14 H 0.745956480 0.108032510 0.608597910 O1 O 0.977041320 0.837108720 0.863056680 O2 O 0.056521680 -0.063927790 0.390805980 O3 O 0.913860170 0.207678020 0.818073880 N1 N 0.939025270 0.759238500 0.909850650 N2 N 0.283461370 0.117564250 0.573529480 N3 N 0.893987870 0.310952320 0.877794150 N4 N 0.826250280 0.621266440 0.716988240 N5 N 0.170686240 -0.020407500 0.380666940 N6 N 0.781212920 0.172980500 0.684931580 #END data_T2_01364 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 22.3737 _cell_length_b 9.5901 _cell_length_c 23.3589 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084981380 0.311345550 0.058229230 C2 C 0.110204700 0.415537440 0.101529400 C3 C 0.109355220 0.560079470 0.096254280 C4 C 0.134705620 0.637013700 0.140523660 C5 C 0.170066140 0.808529920 0.200592530 C6 C 0.136669600 0.214325690 0.042390710 C7 C 0.158085560 0.189650260 -0.012623910 C8 C 0.205701020 0.097318360 -0.018103770 C9 C 0.282143910 -0.043559080 -0.049848150 C10 C 0.039930100 0.221874640 0.091048790 C11 C -0.020001680 0.203593330 0.076961560 C12 C -0.053754320 0.117668440 0.112421240 C13 C -0.127484090 -0.011377640 0.156236530 C14 C 0.131582570 0.191004430 0.146375580 C15 C 0.135560390 0.350059470 0.149489880 C16 C 0.160932140 0.426888900 0.193812360 C17 C 0.160120240 0.571383570 0.188595690 C18 C 0.162025560 0.148847380 0.090351490 C19 C 0.209663040 0.056458560 0.084935250 C20 C 0.231115860 0.031688120 0.029968280 C21 C 0.065285990 0.156396340 0.139009650 C22 C 0.031575610 0.070402250 0.174520090 C23 C -0.028339790 0.052038380 0.160493150 H1 H 0.065287450 0.362209160 0.020976730 H2 H 0.089767060 0.610641720 0.059215170 H3 H 0.138500610 0.240220580 -0.049662730 H4 H -0.039582770 0.254172830 0.039922920 H5 H 0.127987920 0.856610450 0.122573260 H6 H 0.230591170 0.076510060 -0.106706300 H7 H -0.144420690 0.106004150 0.081970480 H8 H 0.151278390 0.140149050 0.183629050 H9 H 0.180508850 0.376313650 0.230854050 H10 H 0.229242900 0.005891190 0.121977210 H11 H 0.051159480 0.019843380 0.211562120 H12 H 0.201700840 0.666256510 0.262001760 H13 H 0.304303540 -0.113846850 0.032721900 H14 H -0.070707380 -0.084352370 0.221398370 O1 O 0.182575870 0.921368310 0.220491160 O2 O 0.317333600 -0.103254660 -0.080652840 O3 O -0.175219880 -0.064500200 0.167165200 N1 N 0.141334020 0.779716780 0.148928350 N2 N 0.237313380 0.050037140 -0.065535670 N3 N -0.113460740 0.077590690 0.110938570 N4 N 0.181033670 0.677197190 0.224020710 N5 N 0.277013340 -0.052481870 0.009556710 N6 N -0.073760910 -0.024928440 0.186031100 #END data_T2_01365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.03 _cell_length_b 8.4499 _cell_length_c 29.6056 _cell_angle_alpha 90.0 _cell_angle_beta 90.8343 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370447920 0.950753840 0.718597860 C2 C 0.397170950 0.964145530 0.673567300 C3 C 0.416688170 1.102058090 0.655303500 C4 C 0.439733790 1.089493580 0.613745620 C5 C 0.480718980 1.132013710 0.547209150 C6 C 0.319752060 0.878694100 0.707686720 C7 C 0.274153680 0.944748010 0.718113560 C8 C 0.232071050 0.860298050 0.705256930 C9 C 0.152863590 0.770145570 0.691695400 C10 C 0.398716810 0.826303770 0.746213330 C11 C 0.419532660 0.848325360 0.789026440 C12 C 0.443883680 0.719838910 0.808561910 C13 C 0.487287920 0.548415690 0.854781570 C14 C 0.376722870 0.682986250 0.677169800 C15 C 0.400585120 0.818452760 0.651026330 C16 C 0.423633130 0.805699800 0.609452060 C17 C 0.443155950 0.943462130 0.591152240 C18 C 0.323166210 0.733000490 0.685145570 C19 C 0.281098770 0.648386740 0.672261590 C20 C 0.235493080 0.714266380 0.682663430 C21 C 0.402131060 0.680610030 0.723672170 C22 C 0.426477610 0.551965760 0.743174700 C23 C 0.447305840 0.573807710 0.785968620 H1 H 0.367796380 1.063922270 0.736105090 H2 H 0.414053980 1.214571050 0.672716020 H3 H 0.271519200 1.057266880 0.735522950 H4 H 0.416897660 0.960851160 0.806432180 H5 H 0.466704200 1.317158890 0.592706630 H6 H 0.166552070 0.985859950 0.724988350 H7 H 0.472724540 0.782883510 0.874285430 H8 H 0.379375210 0.569823060 0.659659930 H9 H 0.426272770 0.693173670 0.592047210 H10 H 0.283738090 0.535866390 0.654853650 H11 H 0.429116180 0.439451900 0.725763190 H12 H 0.476629820 0.893608140 0.527176500 H13 H 0.176477370 0.562307220 0.659459080 H14 H 0.482649230 0.359331420 0.808755660 O1 O 0.502407560 1.195816220 0.516703970 O2 O 0.108177940 0.760667600 0.690452100 O3 O 0.510319760 0.494079660 0.886540520 N1 N 0.462659480 1.200791200 0.586504790 N2 N 0.181901210 0.890909650 0.710233410 N3 N 0.468275510 0.701034960 0.849888850 N4 N 0.468005180 0.972678290 0.551212160 N5 N 0.187246840 0.662797120 0.674940490 N6 N 0.473621260 0.472922120 0.814595980 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.5695 _cell_length_b 15.1093 _cell_length_c 21.7488 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429997200 0.298734770 0.925344720 C2 C 0.513236890 0.324523240 0.935549420 C3 C 0.548460250 0.400875300 0.913827710 C4 C 0.625011090 0.412297330 0.928125240 C5 C 0.748259330 0.461720720 0.938775580 C6 C 0.431275660 0.207411580 0.895000170 C7 C 0.397573640 0.185267060 0.839168350 C8 C 0.405177570 0.098169180 0.819353620 C9 C 0.401173740 -0.034225940 0.767054840 C10 C 0.395737800 0.285262550 0.989324020 C11 C 0.332173820 0.328604670 1.012812400 C12 C 0.309912960 0.307015370 1.072337990 C13 C 0.250794050 0.295525780 1.166470110 C14 C 0.503498960 0.183195670 0.989441530 C15 C 0.553229140 0.261658240 0.970424610 C16 C 0.629809970 0.272999630 0.984768440 C17 C 0.665096320 0.349286230 0.963081540 C18 C 0.471268230 0.144546140 0.929875500 C19 C 0.478924350 0.057390150 0.910109810 C20 C 0.445262970 0.035157810 0.854309820 C21 C 0.435730400 0.222397150 1.024199440 C22 C 0.413524070 0.200728350 1.083753370 C23 C 0.349998060 0.244004390 1.107294210 H1 H 0.398935750 0.347565960 0.898255060 H2 H 0.517568380 0.449427550 0.886898350 H3 H 0.366686780 0.233820730 0.812236480 H4 H 0.301292710 0.377159810 0.985877430 H5 H 0.666339370 0.534446640 0.889656040 H6 H 0.348574940 0.080404310 0.732448520 H7 H 0.210918210 0.382305390 1.098113190 H8 H 0.534564960 0.134366980 1.016529960 H9 H 0.660691230 0.224449920 1.011707930 H10 H 0.509810510 0.008841800 0.937046830 H11 H 0.444415800 0.152181020 1.110687180 H12 H 0.782603120 0.351688690 0.991043460 H13 H 0.464837180 -0.102354660 0.833836340 H14 H 0.327181050 0.199545890 1.199500180 O1 O 0.805252840 0.506412400 0.935005210 O2 O 0.387882530 -0.089944590 0.728527390 O3 O 0.207086640 0.306590370 1.208804960 N1 N 0.676505170 0.479224480 0.914153880 N2 N 0.379282220 0.054522630 0.767099840 N3 N 0.250506650 0.336894790 1.109128290 N4 N 0.739121490 0.380796080 0.968758430 N5 N 0.441898970 -0.043905770 0.821704170 N6 N 0.313123380 0.238466420 1.163732830 #END data_T2_01367 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 39.2906 _cell_length_b 30.6783 _cell_length_c 7.4312 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756675640 0.606819610 0.815317380 C2 C 0.723736240 0.606759620 0.925048080 C3 C 0.691873310 0.593622500 0.863780550 C4 C 0.664951720 0.596021870 0.984972640 C5 C 0.613103770 0.593675320 1.128975230 C6 C 0.770217830 0.653541110 0.821918140 C7 C 0.777444330 0.679753430 0.673910090 C8 C 0.789624230 0.721508230 0.708347300 C9 C 0.809942650 0.791788180 0.692241150 C10 C 0.782097340 0.579053470 0.920990440 C11 C 0.799301670 0.542623350 0.856310700 C12 C 0.821459150 0.521718630 0.974099300 C13 C 0.860190460 0.476353480 1.111829530 C14 C 0.765482250 0.634458470 1.139950050 C15 C 0.728528010 0.621797930 1.101681020 C16 C 0.701620300 0.624212430 1.223075540 C17 C 0.669754610 0.611095130 1.162016250 C18 C 0.775009590 0.668579580 0.998552130 C19 C 0.787191340 0.710343680 1.033208920 C20 C 0.794427100 0.736581630 0.885391130 C21 C 0.786889100 0.594091890 1.097624670 C22 C 0.809048640 0.573213520 1.215607370 C23 C 0.826262050 0.536791820 1.151142530 H1 H 0.752952520 0.595138870 0.678119610 H2 H 0.688175150 0.582004830 0.727368490 H3 H 0.773743690 0.668137140 0.537497910 H4 H 0.795598190 0.531008780 0.719898020 H5 H 0.618642690 0.574093660 0.859438470 H6 H 0.798852460 0.755464700 0.459607230 H7 H 0.844845960 0.466681930 0.843750490 H8 H 0.769203030 0.646139550 1.277149090 H9 H 0.705323340 0.635823110 1.359494040 H10 H 0.790891970 0.721955720 1.169627280 H11 H 0.812746560 0.584827450 1.352025170 H12 H 0.632572930 0.617812310 1.372937330 H13 H 0.812783520 0.799183310 0.973105830 H14 H 0.858776780 0.510401190 1.357248480 O1 O 0.583145490 0.588217400 1.159613850 O2 O 0.819842990 0.826434250 0.634462240 O3 O 0.880248490 0.447134940 1.139014710 N1 N 0.630612370 0.585771690 0.968960520 N2 N 0.799173410 0.755425930 0.594964440 N3 N 0.842202840 0.485312300 0.954266390 N4 N 0.638114880 0.609317320 1.245516870 N5 N 0.806675740 0.778971700 0.871520860 N6 N 0.849705190 0.508857970 1.230823230 #END data_T2_01368 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 16.3565 _cell_length_b 11.3811 _cell_length_c 12.7908 _cell_angle_alpha 90.0 _cell_angle_beta 90.5261 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141888770 0.792074540 0.623795510 C2 C 0.212099320 0.778427550 0.546553220 C3 C 0.210620430 0.710856890 0.455864840 C4 C 0.281051880 0.709954330 0.395718290 C5 C 0.379653800 0.679158710 0.271382170 C6 C 0.176029130 0.754970550 0.730529940 C7 C 0.144220080 0.667657340 0.794572900 C8 C 0.184310180 0.647020200 0.889194910 C9 C 0.226907840 0.579817130 1.050488020 C10 C 0.125013000 0.923977260 0.631478140 C11 C 0.050316790 0.978776180 0.612192300 C12 C 0.047511170 1.100284500 0.623456150 C13 C 0.010942570 1.295424210 0.630898370 C14 C 0.269813150 0.910723750 0.678162930 C15 C 0.281703010 0.842984840 0.576134730 C16 C 0.352203740 0.842174880 0.516037330 C17 C 0.350817400 0.774661740 0.425368490 C18 C 0.245633340 0.819528090 0.760111650 C19 C 0.285804940 0.798976640 0.854745840 C20 C 0.254075940 0.711727440 0.918845320 C21 C 0.194617240 0.988534980 0.661059760 C22 C 0.191900890 1.110094580 0.672365080 C23 C 0.117276480 1.164991830 0.653106300 H1 H 0.087826110 0.741928020 0.600815980 H2 H 0.156860020 0.661009620 0.433018730 H3 H 0.090463450 0.617803520 0.771723530 H4 H -0.003435480 0.928914460 0.589339450 H5 H 0.263792600 0.599875950 0.260458320 H6 H 0.123948220 0.508937060 0.973736110 H7 H -0.073758390 1.164067340 0.589579010 H8 H 0.323878910 0.960866020 0.701137790 H9 H 0.405954610 0.892043750 0.538882650 H10 H 0.339559530 0.848839070 0.877588010 H11 H 0.245659850 1.159949080 0.695204360 H12 H 0.466141250 0.787553640 0.346455920 H13 H 0.326295920 0.696616180 1.059735470 H14 H 0.128589970 1.351744870 0.675578930 O1 O 0.414841600 0.644285880 0.194532660 O2 O 0.231159490 0.524853790 1.131381170 O3 O -0.028511360 1.385322380 0.626803580 N1 N 0.300191330 0.653375310 0.302753520 N2 N 0.169389930 0.568300680 0.969936960 N3 N -0.015547230 1.181092440 0.610635720 N4 N 0.409170620 0.754453530 0.349069540 N5 N 0.278369610 0.669378350 1.016252790 N6 N 0.093432430 1.282170490 0.656951450 #END data_T2_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 24.3246 _cell_length_b 26.9253 _cell_length_c 10.1061 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.735405710 0.969782510 0.144733790 C2 C 0.790228600 0.976883870 0.216431220 C3 C 0.822417700 1.019611430 0.214463700 C4 C 0.871140350 1.018676400 0.286510790 C5 C 0.953853890 1.036011730 0.387146990 C6 C 0.742460590 0.924000150 0.056731630 C7 C 0.734481710 0.922250310 -0.079559270 C8 C 0.743021650 0.876826840 -0.141858200 C9 C 0.751569330 0.812058710 -0.289152980 C10 C 0.693623250 0.955335150 0.251107120 C11 C 0.644591620 0.979944900 0.278291120 C12 C 0.612071770 0.960890330 0.379512620 C13 C 0.544841800 0.944789930 0.534014690 C14 C 0.764799350 0.892089720 0.276423920 C15 C 0.806221610 0.934611110 0.288083930 C16 C 0.854949740 0.933623050 0.360214960 C17 C 0.887170550 0.976305380 0.358330180 C18 C 0.758453770 0.881727110 0.128384680 C19 C 0.767014200 0.836261090 0.066193630 C20 C 0.759051970 0.834455680 -0.070039000 C21 C 0.709616420 0.913062100 0.322760390 C22 C 0.677123930 0.893956090 0.424042930 C23 C 0.628101890 0.918519390 0.451331880 H1 H 0.722984980 1.002618210 0.089078370 H2 H 0.810060990 1.052259260 0.159133270 H3 H 0.722129190 0.954898960 -0.134891690 H4 H 0.632243920 1.012594420 0.222955900 H5 H 0.913389260 1.088579790 0.268076260 H6 H 0.728191660 0.883549150 -0.351075620 H7 H 0.538943850 1.005070870 0.402546690 H8 H 0.777223600 0.859255280 0.332080020 H9 H 0.867296400 0.900975850 0.415560970 H10 H 0.779364940 0.803614660 0.121537630 H11 H 0.689479410 0.861310320 0.479383740 H12 H 0.959883530 0.965686540 0.476381740 H13 H 0.774684760 0.760655370 -0.142770440 H14 H 0.585437580 0.882176870 0.610850380 O1 O 0.995104790 1.057284220 0.422891430 O2 O 0.751853540 0.787988670 -0.390320650 O3 O 0.503293790 0.947603060 0.599520980 N1 N 0.912058380 1.054011260 0.305698240 N2 N 0.738834890 0.862230100 -0.273450610 N3 N 0.561807980 0.975890030 0.431445120 N4 N 0.937098800 0.987824310 0.417885910 N5 N 0.763875680 0.796043180 -0.161263140 N6 N 0.586848690 0.909703100 0.543633020 #END data_T2_01370 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 11.9117 _cell_length_b 14.1071 _cell_length_c 16.5318 _cell_angle_alpha 90.0 _cell_angle_beta 110.2506 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217130100 0.202659300 0.613585380 C2 C 0.327393540 0.180455370 0.589636740 C3 C 0.414728080 0.113274800 0.629183260 C4 C 0.508470440 0.103703300 0.597797700 C5 C 0.678705460 0.060897040 0.570853390 C6 C 0.222864970 0.308787480 0.633597440 C7 C 0.222302420 0.349543570 0.710123860 C8 C 0.228114410 0.447931560 0.715719990 C9 C 0.236055010 0.604361520 0.757020640 C10 C 0.108879900 0.188826750 0.531202220 C11 C 0.012499550 0.128686290 0.521620770 C12 C -0.077522740 0.126147110 0.441087500 C13 C -0.246448970 0.096303060 0.323427140 C14 C 0.228478410 0.305166430 0.487369700 C15 C 0.333567930 0.236229650 0.520962610 C16 C 0.427287910 0.226726980 0.489490970 C17 C 0.514659200 0.159607190 0.528963890 C18 C 0.229039560 0.364562180 0.564922960 C19 C 0.234862600 0.462996850 0.570430100 C20 C 0.234303400 0.503835760 0.646886210 C21 C 0.115054440 0.244601370 0.462527600 C22 C 0.025059690 0.242139130 0.381927920 C23 C -0.071334090 0.182050870 0.372253810 H1 H 0.212338110 0.159336200 0.666928190 H2 H 0.409947750 0.070196280 0.682215390 H3 H 0.217531540 0.306465040 0.763158710 H4 H 0.007739660 0.085608000 0.574659020 H5 H 0.631205480 -0.003866420 0.668953600 H6 H 0.225945310 0.493676760 0.839386680 H7 H -0.215762060 0.028537000 0.442431800 H8 H 0.233278360 0.348487850 0.434028230 H9 H 0.432045280 0.269797960 0.436447830 H10 H 0.239629210 0.506067860 0.517389660 H11 H 0.029837050 0.285210850 0.328890920 H12 H 0.649155740 0.158277690 0.469307520 H13 H 0.243892900 0.655821640 0.639740110 H14 H -0.197813040 0.190682810 0.242786110 O1 O 0.771005870 0.021821890 0.574979800 O2 O 0.238708790 0.675312210 0.798828140 O3 O -0.341434060 0.064374020 0.277452920 N1 N 0.608366940 0.044956410 0.621681680 N2 N 0.229309760 0.510350860 0.781107060 N3 N -0.183872590 0.075290420 0.409811000 N4 N 0.618034200 0.132282750 0.514157710 N5 N 0.238977820 0.597677310 0.673583310 N6 N -0.174204740 0.162616750 0.302286970 #END data_T2_01371 loop_ _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 31.3275 _cell_length_b 12.3083 _cell_length_c 12.9174 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662263840 0.510705910 0.236737660 C2 C 0.650642340 0.398110950 0.195278890 C3 C 0.668812510 0.300158210 0.226192580 C4 C 0.653773340 0.206062600 0.178969550 C5 C 0.640522540 0.030709070 0.125912070 C6 C 0.675013950 0.578587350 0.142483200 C7 C 0.713685360 0.632414970 0.128984220 C8 C 0.719148710 0.690141590 0.037344530 C9 C 0.743732770 0.794987850 -0.097673260 C10 C 0.620720880 0.560144850 0.277401800 C11 C 0.613735060 0.598423230 0.377358600 C12 C 0.573529660 0.640587270 0.399204360 C13 C 0.513827150 0.716705280 0.473635270 C14 C 0.603171150 0.517611960 0.097730340 C15 C 0.618489930 0.401868750 0.119644940 C16 C 0.603410220 0.307801780 0.072343000 C17 C 0.621546150 0.209829070 0.103159810 C18 C 0.642861360 0.582345120 0.066848650 C19 C 0.648282380 0.640058400 -0.024867000 C20 C 0.686921550 0.693908080 -0.038465610 C21 C 0.588568230 0.563902570 0.201767300 C22 C 0.548332510 0.606066730 0.223508100 C23 C 0.541302520 0.644353800 0.323394810 H1 H 0.687238340 0.507783590 0.295484820 H2 H 0.693641220 0.297261450 0.284612740 H3 H 0.738515480 0.629511500 0.187400570 H4 H 0.638566920 0.595512190 0.435770360 H5 H 0.686598430 0.066098360 0.239344900 H6 H 0.781085850 0.765806520 0.034657000 H7 H 0.570607060 0.694110860 0.557688830 H8 H 0.578197320 0.520527250 0.038981190 H9 H 0.578575730 0.310708600 0.013937690 H10 H 0.623449290 0.642958660 -0.083276060 H11 H 0.523501190 0.608959950 0.165094140 H12 H 0.593126480 0.077022460 0.019465460 H13 H 0.687613660 0.776733100 -0.185221960 H14 H 0.477135340 0.705037160 0.337808590 O1 O 0.642103370 -0.067166920 0.117544430 O2 O 0.766204180 0.851864020 -0.151293890 O3 O 0.489753460 0.757682590 0.535675490 N1 N 0.664568570 0.097221800 0.191067420 N2 N 0.752953190 0.751706140 -0.000401530 N3 N 0.556079730 0.684674580 0.488823070 N4 N 0.614227110 0.103105390 0.072646530 N5 N 0.702611830 0.757589220 -0.118822830 N6 N 0.505738240 0.690557650 0.370401890 #END data_T2_01372 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 40.6349 _cell_length_b 18.6599 _cell_length_c 14.2744 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711568160 0.433672910 0.472851390 C2 C 0.699637830 0.379717610 0.399669200 C3 C 0.684383410 0.314463680 0.418225070 C4 C 0.675322210 0.272828420 0.341603830 C5 C 0.655900180 0.185662790 0.241743070 C6 C 0.748170760 0.445551600 0.453205640 C7 C 0.773736870 0.435657960 0.516785560 C8 C 0.805503960 0.449403460 0.485199360 C9 C 0.861428940 0.464453090 0.468456710 C10 C 0.694428440 0.504514240 0.449885700 C11 C 0.674794960 0.544183010 0.510661070 C12 C 0.661349400 0.607498570 0.476267640 C13 C 0.633828880 0.714031830 0.454341820 C14 C 0.722588230 0.475726330 0.303522610 C15 C 0.705633870 0.402599050 0.307537300 C16 C 0.696580120 0.361007400 0.230816430 C17 C 0.681332170 0.295763040 0.249257730 C18 C 0.754166870 0.468433090 0.361073120 C19 C 0.785933670 0.482202050 0.329374890 C20 C 0.811514020 0.472338010 0.392853060 C21 C 0.700424500 0.527395770 0.357753100 C22 C 0.686991770 0.590726820 0.323251480 C23 C 0.667359330 0.630433190 0.383921750 H1 H 0.706910610 0.415897640 0.544413140 H2 H 0.679750680 0.296798700 0.489381090 H3 H 0.769104500 0.417987590 0.587939480 H4 H 0.670163150 0.526506370 0.581812710 H5 H 0.652353490 0.175137220 0.388038310 H6 H 0.840515130 0.430377580 0.595598110 H7 H 0.632143210 0.658852110 0.582667280 H8 H 0.727245420 0.493496990 0.231958710 H9 H 0.701208840 0.378685090 0.159663710 H10 H 0.790562780 0.499874460 0.258220110 H11 H 0.691621580 0.608393190 0.252094440 H12 H 0.669784840 0.241656830 0.120196780 H13 H 0.857946660 0.496898780 0.327757190 H14 H 0.649575170 0.725372560 0.314826200 O1 O 0.643515160 0.131194530 0.212094860 O2 O 0.890652550 0.466444240 0.484714070 O3 O 0.616967030 0.766523980 0.467726350 N1 N 0.659992080 0.206405210 0.334907940 N2 N 0.835996330 0.445143490 0.529052360 N3 N 0.641097730 0.658865380 0.516966490 N4 N 0.669380120 0.242230980 0.190655930 N5 N 0.845384420 0.480968840 0.384800120 N6 N 0.650485750 0.694690870 0.372714120 #END data_T2_01373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0674 _cell_length_b 9.7176 _cell_length_c 20.9771 _cell_angle_alpha 90.0 _cell_angle_beta 66.4297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157859090 0.618553050 0.909961140 C2 C 0.156851820 0.462006180 0.918031810 C3 C 0.125155330 0.388424880 0.977220760 C4 C 0.130099170 0.245825010 0.974146880 C5 C 0.123233820 0.012767560 0.995664820 C6 C 0.216518090 0.662323280 0.889371340 C7 C 0.235006720 0.757207980 0.924461130 C8 C 0.290145270 0.783119770 0.897277060 C9 C 0.375911110 0.861065970 0.874294890 C10 C 0.144783460 0.647390780 0.846707940 C11 C 0.102941560 0.729672530 0.845931340 C12 C 0.097732150 0.742968300 0.782874720 C13 C 0.072118740 0.797623400 0.693687430 C14 C 0.223050550 0.495802380 0.799164180 C15 C 0.192322550 0.395217650 0.857747000 C16 C 0.197307490 0.252567790 0.854593520 C17 C 0.165652340 0.178881150 0.913721910 C18 C 0.251989100 0.595534240 0.829086200 C19 C 0.307159600 0.621349190 0.801832670 C20 C 0.325698630 0.716175750 0.836852060 C21 C 0.180254430 0.580601650 0.786422730 C22 C 0.175094140 0.593814630 0.723303580 C23 C 0.133285240 0.676024640 0.722449860 H1 H 0.130307310 0.670426640 0.956788200 H2 H 0.097758210 0.440012650 1.023775200 H3 H 0.207610300 0.808788020 0.971018690 H4 H 0.075546100 0.781243920 0.892492540 H5 H 0.077353870 0.155852500 1.071369740 H6 H 0.308679660 0.932482220 0.960251190 H7 H 0.030553200 0.874368970 0.794912590 H8 H 0.250602040 0.443920800 0.752339660 H9 H 0.224698920 0.200991960 0.808031200 H10 H 0.334551740 0.569765850 0.755273390 H11 H 0.202487460 0.542223120 0.676747800 H12 H 0.180472630 -0.038312350 0.896112750 H13 H 0.411798620 0.738320080 0.784993270 H14 H 0.133672760 0.680206420 0.619655130 O1 O 0.109625660 -0.097450220 1.024231970 O2 O 0.413455820 0.922613550 0.878280220 O3 O 0.048151730 0.846270250 0.661122210 N1 N 0.105118370 0.143266050 1.022584810 N2 N 0.321498340 0.869699790 0.918651720 N3 N 0.061354610 0.815376460 0.763992410 N4 N 0.160655260 0.038694410 0.928196140 N5 N 0.377035350 0.765127520 0.824263270 N6 N 0.116891550 0.710804100 0.669603790 #END data_T2_01374 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 24.5387 _cell_length_b 19.9842 _cell_length_c 41.3045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243486620 0.617892690 0.438316860 C2 C 0.240819300 0.577684100 0.406843610 C3 C 0.238315540 0.604185570 0.375718830 C4 C 0.236136370 0.559020800 0.350121230 C5 C 0.231960870 0.506952870 0.300462890 C6 C 0.195250060 0.594533460 0.458874340 C7 C 0.154414040 0.635205210 0.471507080 C8 C 0.113899060 0.604213560 0.489679330 C9 C 0.038980790 0.578305030 0.520801800 C10 C 0.294799840 0.594266230 0.455967570 C11 C 0.337679150 0.634708990 0.466144100 C12 C 0.380901170 0.603488000 0.481856670 C13 C 0.460528380 0.577155360 0.508437870 C14 C 0.244074200 0.490386220 0.448164000 C15 C 0.241139040 0.508307720 0.412201510 C16 C 0.238965900 0.463064760 0.386617430 C17 C 0.236456900 0.489483140 0.355491560 C18 C 0.195569710 0.525156630 0.464232240 C19 C 0.155064420 0.494082900 0.482405720 C20 C 0.114219400 0.534675750 0.495049670 C21 C 0.295119590 0.524889360 0.461325470 C22 C 0.338329400 0.493587470 0.477042690 C23 C 0.381221710 0.533950480 0.487227020 H1 H 0.243237680 0.671779950 0.434154120 H2 H 0.238073830 0.657766140 0.371582620 H3 H 0.154169790 0.688785100 0.467368820 H4 H 0.337431780 0.688288130 0.462003510 H5 H 0.232495900 0.611783980 0.304739520 H6 H 0.055825450 0.677108040 0.506463080 H7 H 0.441752630 0.676052660 0.495135680 H8 H 0.244321960 0.436498270 0.452324640 H9 H 0.239218120 0.409485320 0.390756890 H10 H 0.155314140 0.440502790 0.486543180 H11 H 0.338575840 0.440006580 0.481177990 H12 H 0.233425410 0.410096290 0.320315630 H13 H 0.056755310 0.475420500 0.522039920 H14 H 0.442681590 0.474365050 0.510712430 O1 O 0.229566660 0.497399680 0.271557100 O2 O -0.002474440 0.583199500 0.536510850 O3 O 0.504416980 0.581812200 0.521629000 N1 N 0.233414760 0.568043670 0.316780650 N2 N 0.068155310 0.629145470 0.505466140 N3 N 0.429136080 0.628161300 0.494879680 N4 N 0.233915450 0.459420260 0.325169570 N5 N 0.068655750 0.520521970 0.513854880 N6 N 0.429636700 0.519537700 0.503268440 #END data_T2_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 27.6092 _cell_length_b 15.0483 _cell_length_c 22.0117 _cell_angle_alpha 90.0 _cell_angle_beta 147.6712 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284699230 1.247965130 0.288869690 C2 C 0.316744160 1.327692280 0.360203630 C3 C 0.277130910 1.411610700 0.318845870 C4 C 0.316588610 1.475491250 0.397905070 C5 C 0.354901460 1.602149810 0.491247680 C6 C 0.365918890 1.218859450 0.336669600 C7 C 0.367669790 1.211254850 0.275521570 C8 C 0.448497480 1.183582640 0.334785390 C9 C 0.563151200 1.141268390 0.391589060 C10 C 0.267628370 1.172930120 0.316239750 C11 C 0.186722410 1.126732000 0.237919830 C12 C 0.184870850 1.060463440 0.280007990 C13 C 0.146931490 0.946919980 0.305113730 C14 C 0.425375930 1.212274370 0.503108640 C15 C 0.393286460 1.308272720 0.476771210 C16 C 0.432828160 1.372108980 0.555959910 C17 C 0.393308820 1.456026590 0.514743670 C18 C 0.442461750 1.199439860 0.453237940 C19 C 0.523368670 1.171752890 0.512638150 C20 C 0.525218020 1.164118040 0.451624260 C21 C 0.344171230 1.153510510 0.432808180 C22 C 0.342420530 1.087230240 0.475035090 C23 C 0.261590870 1.040998750 0.396846290 H1 H 0.225246020 1.263052100 0.198327440 H2 H 0.218011620 1.426601350 0.228817430 H3 H 0.308552830 1.226252090 0.185495040 H4 H 0.127608280 1.141736860 0.147895400 H5 H 0.243651890 1.598940420 0.313758260 H6 H 0.434301960 1.176993540 0.222517920 H7 H 0.053251940 0.999088430 0.143355270 H8 H 0.484830130 1.197193430 0.593652520 H9 H 0.491937360 1.357104410 0.645983900 H10 H 0.582480170 1.156754770 0.602663990 H11 H 0.401535140 1.072239410 0.565063140 H12 H 0.466172000 1.542485130 0.652637990 H13 H 0.656821900 1.120536170 0.561397260 H14 H 0.275772800 0.942631780 0.482234960 O1 O 0.354875290 1.677469270 0.510533540 O2 O 0.605278140 1.123259650 0.390692620 O3 O 0.104792010 0.889602640 0.286719670 N1 N 0.294993400 1.563901330 0.386305360 N2 N 0.473328910 1.169230470 0.300964110 N3 N 0.116910650 1.002802800 0.226912710 N4 N 0.414836510 1.533495890 0.568816590 N5 N 0.593172320 1.138825560 0.483475580 N6 N 0.236754000 0.972397760 0.409424310 #END data_T2_01376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9296 _cell_length_b 26.6089 _cell_length_c 8.8562 _cell_angle_alpha 90.0 _cell_angle_beta 115.0415 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736492940 0.426238520 0.459286000 C2 C 0.747458120 0.463339670 0.597200380 C3 C 0.715489800 0.513708380 0.574983710 C4 C 0.732430350 0.541306500 0.716974810 C5 C 0.742364370 0.602189350 0.907350790 C6 C 0.856350570 0.405330880 0.505898280 C7 C 0.915976840 0.406916960 0.406900030 C8 C 1.024524780 0.385716510 0.472088110 C9 C 1.203509140 0.356535540 0.520710440 C10 C 0.665155210 0.382322320 0.474527880 C11 C 0.563993080 0.364575530 0.349174640 C12 C 0.511709340 0.324041060 0.388005140 C13 C 0.393861380 0.259179420 0.387985980 C14 C 0.823499500 0.385704030 0.751418710 C15 C 0.794798430 0.441284710 0.756149960 C16 C 0.811786290 0.468845790 0.898308480 C17 C 0.779880650 0.519200280 0.876293920 C18 C 0.903691340 0.383275830 0.664848940 C19 C 1.012274310 0.362053990 0.730228330 C20 C 1.071975490 0.363610300 0.631407650 C21 C 0.712495830 0.360267260 0.633478660 C22 C 0.660290250 0.319712800 0.672501120 C23 C 0.559159470 0.301934870 0.547323870 H1 H 0.699722370 0.443371110 0.335825400 H2 H 0.678919230 0.530737870 0.452220010 H3 H 0.879410250 0.423949890 0.284141550 H4 H 0.527431440 0.381612450 0.226422040 H5 H 0.676729550 0.617667150 0.650786210 H6 H 1.098903560 0.392765870 0.296808900 H7 H 0.357666980 0.303647360 0.175317020 H8 H 0.860271440 0.368574590 0.874884130 H9 H 0.848338170 0.451809100 1.021061490 H10 H 1.048830130 0.345020670 0.852986440 H11 H 0.696851450 0.302683270 0.795265070 H12 H 0.814354990 0.553550200 1.112876980 H13 H 1.236528740 0.328647820 0.758898250 H14 H 0.495293840 0.239529650 0.637407020 O1 O 0.734748210 0.641914710 0.968492140 O2 O 1.289239940 0.346516360 0.503558460 O3 O 0.315669810 0.229470180 0.343994350 N1 N 0.710698430 0.591263770 0.739527170 N2 N 1.105600890 0.380900700 0.408431770 N3 N 0.412281600 0.297531020 0.294774700 N4 N 0.784819560 0.556732060 0.988396390 N5 N 1.179722460 0.346369250 0.657301520 N6 N 0.486402910 0.262999500 0.543644610 #END data_T2_01377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 39.9277 _cell_length_b 24.0238 _cell_length_c 13.6326 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665795170 0.057007680 0.548599130 C2 C 0.631622690 0.037820420 0.586415690 C3 C 0.602123900 0.035655330 0.532161290 C4 C 0.573525610 0.016874020 0.580147880 C5 C 0.520347270 -0.010523970 0.624079700 C6 C 0.676909280 0.104224050 0.616480720 C7 C 0.685494820 0.157912390 0.587514930 C8 C 0.694992680 0.194993070 0.660795370 C9 C 0.712125430 0.270684740 0.751402270 C10 C 0.689961540 0.008752150 0.567293890 C11 C 0.709511270 -0.017851000 0.496963770 C12 C 0.729973400 -0.061083670 0.528867830 C13 C 0.767340070 -0.133619570 0.543110380 C14 C 0.667412170 0.027439910 0.730506520 C15 C 0.632502580 0.021732550 0.685391690 C16 C 0.603913600 0.002930460 0.733491620 C17 C 0.574407530 0.000748720 0.679353940 C18 C 0.677789130 0.088136160 0.715457380 C19 C 0.687284470 0.125187130 0.788847360 C20 C 0.695874570 0.178867900 0.760001740 C21 C 0.690841400 -0.007335850 0.666270590 C22 C 0.711300940 -0.050575930 0.698295140 C23 C 0.730855330 -0.077208950 0.628073690 H1 H 0.665110580 0.069503900 0.471720350 H2 H 0.601446950 0.048075950 0.455719000 H3 H 0.684815390 0.170334490 0.511073550 H4 H 0.708829010 -0.005426950 0.420523510 H5 H 0.531427160 0.017317180 0.481517570 H6 H 0.707003850 0.274762570 0.598080410 H7 H 0.757544580 -0.095382090 0.407388000 H8 H 0.668094440 0.014943860 0.807385560 H9 H 0.604595510 -0.009498670 0.809929270 H10 H 0.687963960 0.112759500 0.865285930 H11 H 0.711977710 -0.063001460 0.774735060 H12 H 0.533984990 -0.029452710 0.769255770 H13 H 0.709562480 0.227992670 0.885818700 H14 H 0.760102970 -0.142151210 0.695126770 O1 O 0.490736950 -0.021201720 0.620947880 O2 O 0.721349180 0.316933560 0.774044200 O3 O 0.787727250 -0.169230270 0.523580670 N1 N 0.540671430 0.009642730 0.548815750 N2 N 0.704898760 0.250455930 0.657848700 N3 N 0.752181370 -0.095758570 0.479483840 N4 N 0.542049080 -0.015546300 0.703783590 N5 N 0.706276190 0.225267060 0.812816710 N6 N 0.753558850 -0.120947620 0.634451910 #END data_T2_01378 loop_ _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 9.3588 _cell_length_b 21.4631 _cell_length_c 30.5484 _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 0.152861520 0.102309280 0.616378070 C2 C 0.019255400 0.079994890 0.592166510 C3 C 0.004063800 0.023338550 0.570499860 C4 C -0.126604780 0.011688430 0.550390840 C5 C -0.317346550 -0.029459950 0.512587720 C6 C 0.193560850 0.164754940 0.595712590 C7 C 0.324966520 0.179385120 0.577022030 C8 C 0.340928460 0.239039040 0.559894940 C9 C 0.420800810 0.329483070 0.527601620 C10 C 0.105279860 0.116943820 0.663167030 C11 C 0.162414620 0.091353290 0.701193540 C12 C 0.104080240 0.110772250 0.740796330 C13 C 0.046825890 0.126956500 0.813202810 C14 C -0.052572470 0.182397470 0.619165300 C15 C -0.092521320 0.123571020 0.593683120 C16 C -0.223305130 0.111978090 0.573584750 C17 C -0.238641420 0.055365830 0.551910970 C18 C 0.081783440 0.208331370 0.597229130 C19 C 0.097595010 0.268025520 0.580106920 C20 C 0.228891710 0.282716600 0.561414950 C21 C -0.006497740 0.160520200 0.664683620 C22 C -0.064955420 0.179993250 0.704278340 C23 C -0.007956140 0.154449560 0.742316500 H1 H 0.239681030 0.068460810 0.615198940 H2 H 0.090390250 -0.010315840 0.569333390 H3 H 0.411289620 0.145729340 0.575852400 H4 H 0.248734240 0.057695970 0.700020170 H5 H -0.123818370 -0.078283350 0.519272010 H6 H 0.551962060 0.250331790 0.533021450 H7 H 0.209565730 0.064908430 0.794483990 H8 H -0.139396590 0.216243870 0.620342170 H9 H -0.309631550 0.145631820 0.574760750 H10 H 0.011265350 0.301677880 0.581279800 H11 H -0.151288220 0.213644440 0.705447470 H12 H -0.448770540 0.048398920 0.523680910 H13 H 0.227011400 0.377014890 0.537431090 H14 H -0.115384550 0.191591820 0.798892950 O1 O -0.391745500 -0.064243520 0.491291960 O2 O 0.495852600 0.367373060 0.509355790 O3 O 0.046125950 0.123825880 0.852767890 N1 N -0.177050710 -0.038892830 0.526516030 N2 N 0.455057920 0.268486320 0.539371350 N3 N 0.134817440 0.095059550 0.783938830 N4 N -0.352060910 0.029334770 0.528890630 N5 N 0.280047420 0.336713870 0.541745670 N6 N -0.040193370 0.163287100 0.786313280 #END data_T2_01379 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 14.8217 _cell_length_b 14.8217 _cell_length_c 14.8217 _cell_angle_alpha 93.0167 _cell_angle_beta 93.0167 _cell_angle_gamma 93.0167 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311173170 0.851230580 0.499558980 C2 C 0.291684980 0.757454210 0.452300660 C3 C 0.352463940 0.708500260 0.403790430 C4 C 0.321565890 0.623986280 0.365710550 C5 C 0.304561460 0.483534670 0.290856250 C6 C 0.239908470 0.911510580 0.460412950 C7 C 0.257139560 0.992122790 0.418712490 C8 C 0.182683480 1.037206090 0.387454700 C9 C 0.085295650 1.135932070 0.325204090 C10 C 0.290382430 0.841475190 0.598688660 C11 C 0.350065230 0.863163180 0.673253020 C12 C 0.318074240 0.849300690 0.758286240 C13 C 0.299060860 0.839231750 0.910660500 C14 C 0.148056140 0.787986070 0.518149710 C15 C 0.202932830 0.723042920 0.462416040 C16 C 0.171930270 0.638502930 0.424366300 C17 C 0.232607440 0.589494940 0.375849460 C18 C 0.151155730 0.877099080 0.470528240 C19 C 0.076604040 0.922124570 0.439288490 C20 C 0.093724750 1.002714770 0.397593390 C21 C 0.201629660 0.807063580 0.608804060 C22 C 0.169530650 0.793165490 0.693828780 C23 C 0.229115970 0.814809450 0.768425210 H1 H 0.380111090 0.877957180 0.491699640 H2 H 0.421009570 0.735077240 0.395988150 H3 H 0.325685110 1.018696460 0.410903710 H4 H 0.418610610 0.889733280 0.665436510 H5 H 0.427236930 0.561951720 0.294575160 H6 H 0.226498680 1.159227720 0.326029270 H7 H 0.422205370 0.887578450 0.862003550 H8 H 0.079118840 0.761255160 0.526004410 H9 H 0.103387960 0.611927060 0.432188170 H10 H 0.008061630 0.895545500 0.447103960 H11 H 0.100987790 0.766583260 0.701636530 H12 H 0.169221010 0.461912630 0.323981900 H13 H -0.031517630 1.059190140 0.355437540 H14 H 0.164188630 0.787541180 0.891410430 O1 O 0.319733940 0.415496160 0.246719940 O2 O 0.056077460 1.199983910 0.288042840 O3 O 0.313128580 0.843179880 0.992006170 N1 N 0.363277320 0.558752040 0.314264960 N2 N 0.175509500 1.117428970 0.343674940 N3 N 0.358560850 0.863360270 0.845016030 N4 N 0.224317050 0.504873820 0.330102810 N5 N 0.036549140 1.063550510 0.359512210 N6 N 0.219600450 0.809481650 0.860853590 #END data_T2_01380 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 9.4689 _cell_length_b 9.7488 _cell_length_c 36.9145 _cell_angle_alpha 90.0 _cell_angle_beta 130.9639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425720910 0.091184030 0.888054410 C2 C 0.221193780 0.053325290 0.846751470 C3 C 0.152531780 -0.078159890 0.828975980 C4 C -0.038944970 -0.091266950 0.791054110 C5 C -0.338720700 -0.167143440 0.729852030 C6 C 0.477310500 0.197557030 0.867952570 C7 C 0.624044490 0.187371720 0.868001850 C8 C 0.648019420 0.295598720 0.847913680 C9 C 0.745877510 0.443649540 0.819631190 C10 C 0.429268290 0.166724680 0.924964610 C11 C 0.535546250 0.130581470 0.972946360 C12 C 0.519043160 0.212835770 1.000800750 C13 C 0.542186310 0.312947150 1.060999560 C14 C 0.207261760 0.301837170 0.852227530 C15 C 0.102330200 0.167942030 0.827258110 C16 C -0.089252980 0.154985600 0.789323790 C17 C -0.158084990 0.023616190 0.771515430 C18 C 0.358446110 0.312174460 0.848459010 C19 C 0.382256890 0.420519480 0.828349170 C20 C 0.528879210 0.410482150 0.828374850 C21 C 0.310403690 0.281342140 0.905471070 C22 C 0.293760190 0.363728040 0.933293870 C23 C 0.399903480 0.327718700 0.981262140 H1 H 0.518042790 0.002153750 0.903194430 H2 H 0.244337320 -0.166676160 0.844035620 H3 H 0.715841480 0.098850800 0.883058060 H4 H 0.627333730 0.042055260 0.987998570 H5 H -0.110578250 -0.303018960 0.770042170 H6 H 0.882385730 0.256169710 0.852239790 H7 H 0.695868040 0.136490710 1.073205020 H8 H 0.114930580 0.390862330 0.837084830 H9 H -0.181047260 0.243507710 0.774273460 H10 H 0.290454280 0.509037050 0.813295480 H11 H 0.201948650 0.452240910 0.918236190 H12 H -0.456133260 0.030189010 0.713371890 H13 H 0.536833830 0.589379640 0.795570350 H14 H 0.350315900 0.469700670 1.016534940 O1 O -0.471370370 -0.240766010 0.701449230 O2 O 0.832835460 0.493698810 0.809415620 O3 O 0.587837810 0.336497250 1.099636060 N1 N -0.151538430 -0.204628670 0.765270890 N2 N 0.777249490 0.318419710 0.842151060 N3 N 0.602828890 0.206499080 1.048841250 N4 N -0.337644630 -0.025171940 0.734749920 N5 N 0.591142570 0.497876200 0.811629790 N6 N 0.416721750 0.385955690 1.018320050 #END data_T2_01381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4424 _cell_length_b 18.1814 _cell_length_c 17.1235 _cell_angle_alpha 90.0 _cell_angle_beta 110.0966 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724333550 0.633382610 0.291858900 C2 C 0.721924920 0.583066260 0.219817450 C3 C 0.829225920 0.581535200 0.180854170 C4 C 0.806659870 0.531527880 0.116206950 C5 C 0.821698080 0.460407300 0.008091030 C6 C 0.574895740 0.675403220 0.262622360 C7 C 0.558534050 0.751535040 0.259648610 C8 C 0.412278580 0.779205050 0.231008030 C9 C 0.199053400 0.851437300 0.189355670 C10 C 0.718172480 0.582693160 0.361919100 C11 C 0.822316160 0.580849520 0.442427080 C12 C 0.796602830 0.530521600 0.497285360 C13 C 0.805853200 0.458798590 0.609735780 C14 C 0.493263100 0.547135890 0.246194420 C15 C 0.596199210 0.536139370 0.194971510 C16 C 0.573483180 0.486079560 0.130314040 C17 C 0.680641950 0.484491830 0.091303250 C18 C 0.449169130 0.628476070 0.237776130 C19 C 0.302788760 0.656078320 0.209107840 C20 C 0.286260160 0.732169050 0.206104090 C21 C 0.592445930 0.535765880 0.337072920 C22 C 0.566572090 0.485393480 0.391886520 C23 C 0.670585200 0.483485640 0.472381780 H1 H 0.821990970 0.669832260 0.311155400 H2 H 0.926329440 0.617774250 0.200051400 H3 H 0.655637350 0.787774350 0.278839610 H4 H 0.919418900 0.617089410 0.461610810 H5 H 0.986461290 0.539590700 0.066256700 H6 H 0.416428840 0.897579410 0.232213200 H7 H 0.971967520 0.538110140 0.617057180 H8 H 0.395607420 0.510685220 0.226893030 H9 H 0.476389090 0.449834220 0.111133460 H10 H 0.205694360 0.619833280 0.189921150 H11 H 0.469476520 0.449149230 0.372692630 H12 H 0.620957750 0.403166970 -0.005974440 H13 H 0.050924390 0.761156030 0.159983650 H14 H 0.606461920 0.401687410 0.544826500 O1 O 0.864798380 0.434119440 -0.044737690 O2 O 0.116098480 0.904313550 0.173244760 O3 O 0.845770880 0.432169110 0.678706540 N1 N 0.889545330 0.515794000 0.065035700 N2 N 0.356344950 0.850651680 0.220257650 N3 N 0.875959640 0.514427240 0.580240490 N4 N 0.692695220 0.442319900 0.026134170 N5 N 0.159494670 0.777177620 0.181355570 N6 N 0.679109390 0.440952970 0.541338560 #END data_T2_01382 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 6.9846 _cell_length_b 41.8357 _cell_length_c 30.4604 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529485320 0.081813270 0.946016700 C2 C 0.408717550 0.069510850 0.984351100 C3 C 0.478306470 0.054883490 1.022158840 C4 C 0.344539130 0.045348900 1.053360910 C5 C 0.186436210 0.025521150 1.113830410 C6 C 0.453737220 0.064972880 0.904964420 C7 C 0.561185340 0.046524410 0.876005580 C8 C 0.465286460 0.033171550 0.840424610 C9 C 0.377080250 0.006301670 0.777643540 C10 C 0.478588980 0.117164040 0.940689640 C11 C 0.606921590 0.142600650 0.941788260 C12 C 0.531911390 0.173143160 0.936276000 C13 C 0.482254800 0.227286160 0.928992010 C14 C 0.167684840 0.090884850 0.934250730 C15 C 0.211861620 0.074446750 0.977949170 C16 C 0.077875190 0.064923720 1.009136560 C17 C 0.147225550 0.050296280 1.046944130 C18 C 0.256879980 0.069908770 0.898562430 C19 C 0.160749790 0.056564720 0.862983230 C20 C 0.267972400 0.038118850 0.834007760 C21 C 0.281731600 0.122099970 0.934287700 C22 C 0.206488270 0.152640850 0.928765910 C23 C 0.334598260 0.178090550 0.929859210 H1 H 0.682390470 0.077978640 0.950990460 H2 H 0.630343380 0.051074910 1.027102640 H3 H 0.713219270 0.042713690 0.880951100 H4 H 0.758952210 0.138787370 0.946735650 H5 H 0.486283150 0.023486960 1.108459030 H6 H 0.660822380 0.005894300 0.800676760 H7 H 0.757100220 0.208202670 0.939246640 H8 H 0.014777010 0.094718050 0.929279210 H9 H -0.074155180 0.068739160 1.004192130 H10 H 0.008716500 0.060378060 0.858040470 H11 H 0.054451520 0.156451610 0.923824780 H12 H -0.086007050 0.037836320 1.089847780 H13 H 0.088532820 0.020244120 0.782064700 H14 H 0.184810140 0.222551980 0.920634410 O1 O 0.153607970 0.013205630 1.148995490 O2 O 0.382858090 -0.009897880 0.744741090 O3 O 0.509309110 0.255820070 0.926749020 N1 N 0.363842880 0.030399210 1.093889960 N2 N 0.527098620 0.013939440 0.805998170 N3 N 0.617163020 0.203173890 0.935599980 N4 N 0.055623240 0.038127450 1.083866410 N5 N 0.218878580 0.021667480 0.795974730 N6 N 0.308942750 0.210902030 0.925576590 #END data_T2_01383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.2935 _cell_length_b 28.7617 _cell_length_c 12.5283 _cell_angle_alpha 90.0 _cell_angle_beta 73.5331 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338999900 0.627309210 0.257713610 C2 C 0.297934770 0.676546760 0.260410780 C3 C 0.348418110 0.717610590 0.264159070 C4 C 0.297895130 0.759090590 0.266117930 C5 C 0.248742320 0.835467880 0.270538650 C6 C 0.271517020 0.601695470 0.356991700 C7 C 0.299778690 0.579809970 0.441981960 C8 C 0.227029980 0.558322910 0.525190860 C9 C 0.136864970 0.518489050 0.679546550 C10 C 0.324658920 0.604177070 0.153532410 C11 C 0.397609630 0.584395680 0.067424970 C12 C 0.369562560 0.565017250 -0.020508380 C13 C 0.361898830 0.529077600 -0.182013780 C14 C 0.159291090 0.628030530 0.254510160 C15 C 0.200155030 0.676939130 0.258667700 C16 C 0.149521110 0.718408870 0.260613470 C17 C 0.199888090 0.759483890 0.264370740 C18 C 0.173736620 0.602087890 0.355248790 C19 C 0.100879610 0.580608360 0.438436300 C20 C 0.129022650 0.558716240 0.523444020 C21 C 0.226878490 0.604569490 0.151789310 C22 C 0.198711600 0.585194020 0.063879570 C23 C 0.271555750 0.565410530 -0.022255620 H1 H 0.414949360 0.627005940 0.259068650 H2 H 0.423936950 0.717304950 0.265494720 H3 H 0.375296270 0.579507340 0.443322640 H4 H 0.473125710 0.584096460 0.068771860 H5 H 0.390907190 0.817338520 0.271851150 H6 H 0.288484930 0.527139570 0.646292350 H7 H 0.494503750 0.536845350 -0.142467420 H8 H 0.083341090 0.628336860 0.253157390 H9 H 0.074007730 0.718709640 0.259256590 H10 H 0.025364990 0.580912060 0.437084420 H11 H 0.123195250 0.585500920 0.062534220 H12 H 0.106646670 0.818479400 0.266783800 H13 H 0.004224420 0.528279370 0.641224370 H14 H 0.210242700 0.537985330 -0.147533610 O1 O 0.248659860 0.877537330 0.273462050 O2 O 0.114136770 0.496375470 0.765258180 O3 O 0.384730140 0.509129260 -0.270729180 N1 N 0.325350900 0.805307180 0.269818060 N2 N 0.229544250 0.533864900 0.620073810 N3 N 0.422245750 0.542930590 -0.117699780 N4 N 0.172256060 0.805921540 0.267088760 N5 N 0.076449210 0.534479500 0.617345020 N6 N 0.269150660 0.543545190 -0.120428930 #END data_T2_01384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.2598 _cell_length_b 17.9906 _cell_length_c 9.5428 _cell_angle_alpha 90.0 _cell_angle_beta 84.7599 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338816600 0.442048970 0.376872010 C2 C 0.334079560 0.375908500 0.477595390 C3 C 0.335554020 0.378442940 0.622722660 C4 C 0.330532950 0.311875900 0.696084480 C5 C 0.324109460 0.219183300 0.862819670 C6 C 0.369678370 0.421403460 0.266965290 C7 C 0.401096930 0.462196690 0.234952220 C8 C 0.426023610 0.433899910 0.131124450 C9 C 0.474865340 0.411842350 -0.029155050 C10 C 0.304780510 0.444772740 0.298701610 C11 C 0.281622510 0.505204610 0.293422320 C12 C 0.251958200 0.496549130 0.216346470 C13 C 0.200046310 0.510739490 0.105446920 C14 C 0.327254580 0.319118570 0.249136320 C15 C 0.327788640 0.309022020 0.408094030 C16 C 0.322757440 0.242386840 0.481347990 C17 C 0.324227380 0.244833910 0.626421630 C18 C 0.363387460 0.354516500 0.197463550 C19 C 0.388300210 0.326139090 0.093576330 C20 C 0.419718130 0.366857730 0.061461430 C21 C 0.298489530 0.377885760 0.229199890 C22 C 0.268825930 0.369147760 0.152047070 C23 C 0.245652620 0.429507320 0.146683700 H1 H 0.343703300 0.494001280 0.430860580 H2 H 0.340409370 0.430103250 0.676393520 H3 H 0.405953690 0.513854070 0.288630470 H4 H 0.286481010 0.556858630 0.347108910 H5 H 0.334007380 0.330046520 0.917385820 H6 H 0.472022950 0.506430350 0.100770870 H7 H 0.220424930 0.596961500 0.224030770 H8 H 0.322368410 0.267163630 0.195155640 H9 H 0.317895650 0.190732910 0.427666790 H10 H 0.383439820 0.274482280 0.039902320 H11 H 0.263967400 0.317487650 0.098380700 H12 H 0.315718700 0.135597260 0.715335310 H13 H 0.453734130 0.311981880 -0.101282540 H14 H 0.202136670 0.402512650 0.021977530 O1 O 0.322303160 0.186506790 0.974131370 O2 O 0.503575350 0.418179750 -0.098450070 O3 O 0.173116500 0.537082530 0.063459860 N1 N 0.330312740 0.294735080 0.838240910 N2 N 0.459412950 0.459716450 0.074404850 N3 N 0.224079300 0.544405420 0.189663460 N4 N 0.320462920 0.190010130 0.729421890 N5 N 0.449563270 0.354991210 -0.034413670 N6 N 0.214229500 0.439680150 0.080844860 #END data_T2_01385 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 22.4005 _cell_length_b 12.6919 _cell_length_c 9.0034 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405801840 0.171151550 0.885250880 C2 C 0.411707800 0.099692880 0.749225480 C3 C 0.411207780 -0.009959260 0.750222250 C4 C 0.417186860 -0.060744030 0.614100300 C5 C 0.425406150 -0.180181020 0.422736120 C6 C 0.461026360 0.242048060 0.885146380 C7 C 0.502012550 0.252114880 1.000454190 C8 C 0.549481730 0.321084150 0.978671290 C9 C 0.634264300 0.422662850 0.998330370 C10 C 0.352538880 0.243368010 0.854566350 C11 C 0.302293790 0.254511720 0.944128940 C12 C 0.258508030 0.324549930 0.896588800 C13 C 0.174870020 0.428096750 0.868705530 C14 C 0.417318650 0.275927890 0.641313920 C15 C 0.417974060 0.156701960 0.616499270 C16 C 0.423954230 0.106004580 0.480239250 C17 C 0.423467670 -0.003602440 0.481065480 C18 C 0.467292770 0.299057460 0.752419290 C19 C 0.514759120 0.368079740 0.730468200 C20 C 0.555762740 0.378225830 0.845636210 C21 C 0.358805180 0.300377420 0.721839110 C22 C 0.315040420 0.370476000 0.674144560 C23 C 0.264788780 0.381691430 0.763554310 H1 H 0.400935200 0.126867160 0.988342690 H2 H 0.406362580 -0.053982490 0.852730760 H3 H 0.497170120 0.208085640 1.102958400 H4 H 0.297454780 0.210475610 1.046628420 H5 H 0.415126540 -0.228933470 0.644439720 H6 H 0.606333070 0.322979610 1.171403630 H7 H 0.185757280 0.327931270 1.052711940 H8 H 0.422186590 0.320206240 0.538217330 H9 H 0.428787950 0.150037920 0.377736020 H10 H 0.519595580 0.412107230 0.627960770 H11 H 0.319880470 0.414497110 0.571632620 H12 H 0.433343540 -0.063199710 0.258584210 H13 H 0.624549730 0.488715560 0.785549610 H14 H 0.203974900 0.493666890 0.666857780 O1 O 0.428210730 -0.261915740 0.353791450 O2 O 0.679343670 0.462995070 1.045930320 O3 O 0.126943440 0.469487310 0.890026810 N1 N 0.418504710 -0.166809570 0.575564860 N2 N 0.597361430 0.349430830 1.068470990 N3 N 0.203971680 0.354087010 0.957472760 N4 N 0.428315780 -0.077549780 0.367753820 N5 N 0.607172800 0.438690190 0.860659540 N6 N 0.213782860 0.443346480 0.749661080 #END data_T2_01386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.6459 _cell_length_b 8.0792 _cell_length_c 21.3968 _cell_angle_alpha 122.5176 _cell_angle_beta 77.0583 _cell_angle_gamma 114.0734 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238354760 0.534658090 0.354297540 C2 C 0.095562360 0.434906530 0.344513900 C3 C 0.017157120 0.266829230 0.354519760 C4 C -0.110792630 0.198797510 0.342881260 C5 C -0.325312130 0.029519470 0.330835580 C6 C 0.293461070 0.523712670 0.280758420 C7 C 0.381489100 0.430298110 0.237134820 C8 C 0.420017100 0.436969990 0.171860870 C9 C 0.512745820 0.405584980 0.060839050 C10 C 0.265792880 0.767158330 0.411303260 C11 C 0.330510060 0.878420470 0.477460740 C12 C 0.345711610 1.089810420 0.521996760 C13 C 0.395382400 1.436247620 0.613640810 C14 C 0.150249500 0.712739500 0.315799330 C15 C 0.047624420 0.531801150 0.323567040 C16 C -0.080355350 0.463925390 0.311911010 C17 C -0.158842090 0.295917420 0.321885740 C18 C 0.245522760 0.620607640 0.259811310 C19 C 0.283975350 0.627396110 0.194525640 C20 C 0.371967560 0.534089620 0.150865080 C21 C 0.217854480 0.864053520 0.390356250 C22 C 0.232996990 1.075517190 0.434851650 C23 C 0.297662320 1.186930260 0.501001300 H1 H 0.275586530 0.459390270 0.370567200 H2 H 0.054185450 0.192016900 0.370703900 H3 H 0.418510380 0.355471230 0.253315820 H4 H 0.367523450 0.803576380 0.493637850 H5 H -0.211723350 -0.061113270 0.361640790 H6 H 0.555530310 0.283194850 0.114462420 H7 H 0.448053850 1.226735110 0.620553500 H8 H 0.113010250 0.787996000 0.299528300 H9 H -0.117373670 0.538777410 0.295740360 H10 H 0.246950190 0.702233830 0.178351880 H11 H 0.195964460 1.150338040 0.418673740 H12 H -0.351086650 0.220573630 0.300745050 H13 H 0.416169570 0.564885630 0.053567030 H14 H 0.308692850 1.508423290 0.559656940 O1 O -0.430509700 -0.090777400 0.329980940 O2 O 0.577238220 0.361471160 0.005333250 O3 O 0.436060020 1.600736700 0.670052880 N1 N -0.213134040 0.039043790 0.347847230 N2 N 0.504530690 0.361078220 0.116634570 N3 N 0.404033550 1.243662270 0.590011170 N4 N -0.288191100 0.190753000 0.315050560 N5 N 0.429473060 0.512786240 0.083837590 N6 N 0.328975840 1.395370870 0.557214380 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9319 _cell_length_b 13.0123 _cell_length_c 28.8344 _cell_angle_alpha 90.0 _cell_angle_beta 128.9283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122779930 0.749014400 0.051402210 C2 C 0.050993010 0.777842730 0.054205200 C3 C -0.033949310 0.800864880 0.005676310 C4 C -0.089715680 0.825314880 0.017603320 C5 C -0.205378060 0.869839950 0.013220540 C6 C 0.195652730 0.826177990 0.091188510 C7 C 0.232371080 0.889866010 0.073762850 C8 C 0.298297640 0.954980100 0.116802280 C9 C 0.407226210 1.074537140 0.169838050 C10 C 0.157213320 0.644726500 0.082376160 C11 C 0.161576890 0.555832980 0.057532500 C12 C 0.195133200 0.468327820 0.093149680 C13 C 0.244314800 0.306211200 0.132485990 C14 C 0.174720210 0.751527460 0.158975010 C15 C 0.079253920 0.779209980 0.112735710 C16 C 0.023536920 0.803646140 0.124735110 C17 C -0.061389120 0.826685250 0.076269890 C18 C 0.223913790 0.827545410 0.149719380 C19 C 0.289857740 0.892647330 0.192822840 C20 C 0.326624290 0.956350810 0.175468990 C21 C 0.185474330 0.646093770 0.140907080 C22 C 0.219063360 0.558614470 0.176591860 C23 C 0.223459720 0.469698130 0.151816140 H1 H 0.100826060 0.747954190 0.005938410 H2 H -0.055772740 0.799798130 -0.039526540 H3 H 0.210543300 0.888805340 0.028558830 H4 H 0.139744300 0.554779630 0.012327170 H5 H -0.216533840 0.857747040 -0.064086750 H6 H 0.344312720 1.045139850 0.079298480 H7 H 0.195146620 0.341742440 0.045097410 H8 H 0.196669190 0.752591280 0.204437530 H9 H 0.045365170 0.804691300 0.169939330 H10 H 0.311681790 0.893698490 0.238025960 H11 H 0.240883020 0.559673160 0.221793830 H12 H -0.134375390 0.861721930 0.106070240 H13 H 0.426472950 1.049113630 0.249456020 H14 H 0.277306900 0.345717910 0.215254990 O1 O -0.277072090 0.894049510 -0.005398560 O2 O 0.459569650 1.140168310 0.182930360 O3 O 0.263639090 0.216302150 0.138006620 N1 N -0.176628180 0.851580340 -0.019388190 N2 N 0.347971450 1.026875720 0.114730200 N3 N 0.208469360 0.368940050 0.082745500 N4 N -0.132379800 0.853720910 0.072253700 N5 N 0.392219540 1.029016870 0.206372050 N6 N 0.252717450 0.371080900 0.174387430 #END data_T2_01388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.4852 _cell_length_b 12.705 _cell_length_c 12.0762 _cell_angle_alpha 90.0 _cell_angle_beta 51.7178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750051350 0.742818430 0.603576990 C2 C 0.830008850 0.756390070 0.598382850 C3 C 0.897219960 0.828798380 0.515952030 C4 C 0.964467780 0.828761800 0.526294720 C5 C 1.088579910 0.860311390 0.504853110 C6 C 0.750044030 0.627545060 0.567012100 C7 C 0.750012830 0.591584580 0.458181310 C8 C 0.749993340 0.483156680 0.442132150 C9 C 0.749949970 0.314674250 0.371998010 C10 C 0.670110520 0.756379470 0.758254330 C11 C 0.602887380 0.828776810 0.810234010 C12 C 0.535664780 0.828739260 0.955033150 C13 C 0.411595050 0.860304740 1.181759850 C14 C 0.750077970 0.613916840 0.768676570 C15 C 0.830023160 0.686254570 0.688213840 C16 C 0.897249290 0.686133500 0.698680100 C17 C 0.964482130 0.758463290 0.616334600 C18 C 0.750058470 0.557409020 0.656843490 C19 C 0.750042320 0.448918290 0.640911230 C20 C 0.750007860 0.412857810 0.532171880 C21 C 0.670124910 0.686243500 0.848085940 C22 C 0.602916880 0.686111130 0.992962720 C23 C 0.535679070 0.758440920 1.045072910 H1 H 0.750043120 0.797296400 0.533799100 H2 H 0.897200380 0.882968810 0.446586900 H3 H 0.750000160 0.645754650 0.388808970 H4 H 0.602882740 0.882946200 0.740852950 H5 H 1.059953600 0.946885700 0.389596630 H6 H 0.749927840 0.447353940 0.267976890 H7 H 0.440182540 0.946890300 1.009305610 H8 H 0.750092060 0.559440290 0.838449840 H9 H 0.897252300 0.631971800 0.768069340 H10 H 0.750052080 0.394756180 0.710293360 H11 H 0.602934480 0.631947850 1.062336110 H12 H 1.059995470 0.742991250 0.650748820 H13 H 0.749967750 0.243458800 0.529130680 H14 H 0.440223440 0.742994140 1.270457610 O1 O 1.157114640 0.897144820 0.468151200 O2 O 0.749905620 0.241043190 0.308422880 O3 O 0.343083570 0.897158960 1.282107540 N1 N 1.039930400 0.889086020 0.460583190 N2 N 0.749949460 0.421830800 0.346808990 N3 N 0.460206040 0.889065080 1.040227650 N4 N 1.039952770 0.779274120 0.601232770 N5 N 0.749972400 0.312018750 0.487457980 N6 N 0.460228830 0.779253150 1.180877110 #END data_T2_01389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4485 _cell_length_b 18.014 _cell_length_c 32.5846 _cell_angle_alpha 90.0 _cell_angle_beta 26.2129 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590780800 0.785683280 0.079438730 C2 C 0.425468850 0.851054060 0.147033000 C3 C 0.223001830 0.848259290 0.242013760 C4 C 0.095926080 0.914114150 0.291691920 C5 C -0.171565720 1.005683470 0.403166840 C6 C 0.590422530 0.780542630 0.032702410 C7 C 0.526656290 0.718445790 0.031535140 C8 C 0.538340980 0.724984950 -0.014964970 C9 C 0.526966880 0.707082900 -0.080997500 C10 C 0.848275880 0.808972780 0.003430020 C11 C 1.001282830 0.770797800 -0.022323930 C12 C 1.229780990 0.801267500 -0.093409820 C13 C 1.618549490 0.827534010 -0.204813720 C14 C 0.725019640 0.907814600 -0.001201590 C15 C 0.498508770 0.917505780 0.103156340 C16 C 0.371574250 0.983431030 0.152763040 C17 C 0.169135810 0.980720390 0.247713290 C18 C 0.663462610 0.846994780 -0.011174440 C19 C 0.675229880 0.853619030 -0.057716350 C20 C 0.611550360 0.791591280 -0.058943620 C21 C 0.921316140 0.875425010 -0.040446850 C22 C 1.149855450 0.905970220 -0.111574960 C23 C 1.302990740 0.867873580 -0.137388390 H1 H 0.534040150 0.734068390 0.113522440 H2 H 0.166616520 0.796937410 0.275893790 H3 H 0.470252580 0.667125580 0.065421250 H4 H 0.944857570 0.719479380 0.011569190 H5 H -0.207641900 0.895661110 0.436182330 H6 H 0.431890810 0.622289200 -0.007079420 H7 H 1.431189870 0.732571750 -0.120412650 H8 H 0.781745300 0.959431580 -0.035279570 H9 H 0.428006550 1.034751900 0.118870990 H10 H 0.731644150 0.904941530 -0.091602440 H11 H 1.206248670 0.957294380 -0.145454430 H12 H 0.004695600 1.088846470 0.308626540 H13 H 0.644233420 0.815473920 -0.134637240 H14 H 1.643529520 0.925756410 -0.247969920 O1 O -0.339497480 1.037860090 0.476870090 O2 O 0.500514970 0.678801600 -0.105334450 O3 O 1.813009780 0.823655270 -0.254180400 N1 N -0.109562890 0.930829510 0.385212470 N2 N 0.488613230 0.675124670 -0.029396960 N3 N 1.423366140 0.778268520 -0.135426290 N4 N 0.004796750 1.034873790 0.316514280 N5 N 0.602971340 0.779169110 -0.098094690 N6 N 1.537724860 0.882313100 -0.204124150 #END data_T2_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 48.6742 _cell_length_b 19.7382 _cell_length_c 8.8276 _cell_angle_alpha 90.0 _cell_angle_beta 126.8063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172868010 0.183104230 0.671730040 C2 C 0.190819760 0.146274470 0.600783270 C3 C 0.223439860 0.117660230 0.713492180 C4 C 0.235239930 0.086221590 0.621397440 C5 C 0.266113000 0.029441410 0.540843810 C6 C 0.163608960 0.253447810 0.580992270 C7 C 0.173347390 0.314974910 0.677057290 C8 C 0.162257110 0.373695280 0.568310780 C9 C 0.150882070 0.483301580 0.457029840 C10 C 0.138831770 0.146150220 0.584222910 C11 C 0.127742970 0.117432990 0.683007860 C12 C 0.095822340 0.085882530 0.576984790 C13 C 0.046003940 0.028882500 0.470730170 C14 C 0.135811750 0.178083370 0.307332450 C15 C 0.170657340 0.143542660 0.402514150 C16 C 0.182426910 0.112103280 0.310186430 C17 C 0.215030660 0.083483380 0.422667400 C18 C 0.143446470 0.250716040 0.382721890 C19 C 0.132334050 0.309417810 0.273747320 C20 C 0.142047830 0.370957240 0.369580310 C21 C 0.118669250 0.143418340 0.385952400 C22 C 0.086729880 0.111876080 0.279700140 C23 C 0.075613070 0.083144300 0.378255170 H1 H 0.188529970 0.185225560 0.825734550 H2 H 0.239008730 0.119766580 0.866616600 H3 H 0.188918500 0.317081550 0.830182400 H4 H 0.143316710 0.119540250 0.836133880 H5 H 0.285975470 0.046183640 0.824707100 H6 H 0.180478280 0.461693460 0.747974450 H7 H 0.084468480 0.045662980 0.760519670 H8 H 0.120151700 0.175960870 0.153328680 H9 H 0.166852730 0.109989680 0.157061060 H10 H 0.116762070 0.307304540 0.120622640 H11 H 0.071160410 0.109763750 0.126576020 H12 H 0.227360360 0.038241710 0.248308730 H13 H 0.121862500 0.453752010 0.171575540 H14 H 0.025853010 0.037722350 0.184120650 O1 O 0.288742190 -0.001158570 0.551231920 O2 O 0.150175100 0.544585750 0.450447310 O3 O 0.024075290 -0.001849070 0.466926640 N1 N 0.265837650 0.053289000 0.688688160 N2 N 0.167161200 0.441951170 0.616914580 N3 N 0.077350880 0.052823000 0.628645980 N4 N 0.234269120 0.049011670 0.378255870 N5 N 0.135592840 0.437673920 0.306482190 N6 N 0.045782430 0.048545580 0.318213320 #END data_T2_01391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0597 _cell_length_b 11.6207 _cell_length_c 20.0008 _cell_angle_alpha 90.0 _cell_angle_beta 72.738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121793480 0.460075130 0.425680450 C2 C 0.119315470 0.389880990 0.361928170 C3 C 0.082130530 0.297912820 0.362466200 C4 C 0.086636820 0.245086040 0.298654590 C5 C 0.076758550 0.130477740 0.208977840 C6 C 0.184660330 0.452487180 0.428027660 C7 C 0.202436200 0.413158000 0.484156530 C8 C 0.261914270 0.412995630 0.475949070 C9 C 0.353483530 0.395596010 0.488894460 C10 C 0.112127210 0.585525620 0.408799010 C11 C 0.068899860 0.658045030 0.448744000 C12 C 0.067356780 0.769753210 0.424345940 C13 C 0.046304140 0.958818370 0.407407720 C14 C 0.195972930 0.529762550 0.311200640 C15 C 0.159676600 0.427798190 0.299639650 C16 C 0.164230400 0.375041220 0.235762970 C17 C 0.127091750 0.283091390 0.236221240 C18 C 0.225021760 0.490404460 0.365738730 C19 C 0.284536890 0.490287060 0.357451880 C20 C 0.302369400 0.451000810 0.413515610 C21 C 0.152488600 0.623443020 0.346510000 C22 C 0.151000190 0.735173540 0.322040110 C23 C 0.107811610 0.807758570 0.361912730 H1 H 0.090443010 0.430619870 0.474061550 H2 H 0.050956670 0.268640620 0.410573280 H3 H 0.171262850 0.383877260 0.532261700 H4 H 0.037727230 0.628754210 0.496847100 H5 H 0.025029400 0.106159040 0.312993390 H6 H 0.278371180 0.348886780 0.569260390 H7 H -0.002856950 0.864497370 0.494649780 H8 H 0.227322910 0.559211040 0.262817360 H9 H 0.195398850 0.404336100 0.187657860 H10 H 0.315705850 0.519573550 0.309344910 H11 H 0.182170130 0.764450190 0.273931190 H12 H 0.142365270 0.216389800 0.131911090 H13 H 0.395707330 0.459119850 0.388178760 H14 H 0.114479800 0.974728960 0.313568140 O1 O 0.060133100 0.056693600 0.176694180 O2 O 0.392880130 0.375513680 0.513286850 O3 O 0.023501760 1.052726380 0.415286060 N1 N 0.056955740 0.153160310 0.280649060 N2 N 0.293928780 0.380188790 0.520353830 N3 N 0.030884780 0.862491470 0.450576030 N4 N 0.120149580 0.212527810 0.183123160 N5 N 0.357122730 0.439555570 0.422827730 N6 N 0.094078660 0.921858560 0.353049830 #END data_T2_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 33.0901 _cell_length_b 13.8125 _cell_length_c 12.7427 _cell_angle_alpha 90.0 _cell_angle_beta 131.5499 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169398910 0.296050510 0.193801490 C2 C 0.139819230 0.231147640 0.221318020 C3 C 0.161679910 0.192145190 0.350276290 C4 C 0.128005000 0.134645680 0.353526360 C5 C 0.090103910 0.036578990 0.414408440 C6 C 0.164839540 0.245693660 0.079399970 C7 C 0.207744750 0.218911330 0.089002580 C8 C 0.195117330 0.173645650 -0.027135460 C9 C 0.196059800 0.098171630 -0.186587450 C10 C 0.135964980 0.388841500 0.127717590 C11 C 0.154585420 0.482418960 0.177979710 C12 C 0.117666740 0.557540140 0.102519280 C13 C 0.073776570 0.704249890 0.018145810 C14 C 0.070588430 0.263175420 -0.029889060 C15 C 0.086056350 0.213260420 0.099607630 C16 C 0.052319050 0.155760050 0.102701350 C17 C 0.074117140 0.116716900 0.231533080 C18 C 0.111076330 0.227806180 -0.042311180 C19 C 0.098382740 0.182525700 -0.158574810 C20 C 0.141229380 0.155716570 -0.149129070 C21 C 0.082201710 0.370954110 0.006006420 C22 C 0.045224040 0.446033410 -0.069596410 C23 C 0.063778980 0.539611470 -0.019473770 H1 H 0.211158760 0.309941770 0.288341410 H2 H 0.203200360 0.205970140 0.444272350 H3 H 0.249265460 0.232729280 0.183002410 H4 H 0.196106490 0.496228630 0.271983790 H5 H 0.170777730 0.083117380 0.563231870 H6 H 0.267780340 0.139514860 0.013013620 H7 H 0.155827920 0.694367000 0.200466260 H8 H 0.028828400 0.249279080 -0.124424480 H9 H 0.010796370 0.141955800 0.008702030 H10 H 0.056860300 0.168714590 -0.252570470 H11 H 0.003701990 0.432214020 -0.163588420 H12 H 0.014480860 0.031116330 0.209401570 H13 H 0.111483490 0.087515430 -0.340818460 H14 H -0.000468750 0.642366080 -0.153366030 O1 O 0.084052920 -0.012626030 0.481713850 O2 O 0.211459040 0.061459040 -0.240967580 O3 O 0.064415670 0.790216640 0.005249640 N1 N 0.136484870 0.085506810 0.461930730 N2 N 0.227220030 0.138247510 -0.052728470 N3 N 0.122506340 0.657247720 0.122586700 N4 N 0.052307670 0.057500680 0.271367400 N5 N 0.143042830 0.110240740 -0.243291630 N6 N 0.038329010 0.629241190 -0.067976580 #END data_T2_01393 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 18.7633 _cell_length_b 14.4371 _cell_length_c 9.6407 _cell_angle_alpha 90.0 _cell_angle_beta 73.4246 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208353310 0.831017220 0.137739700 C2 C 0.247602670 0.767879090 0.220234410 C3 C 0.245162120 0.776418370 0.365314220 C4 C 0.284825980 0.711703060 0.420474690 C5 C 0.339661710 0.624256140 0.561538230 C6 C 0.269060030 0.868239440 0.007878050 C7 C 0.284674700 0.961189930 -0.025637500 C8 C 0.342391590 0.980901220 -0.149119670 C9 C 0.430534380 1.049263380 -0.337748710 C10 C 0.159604850 0.767799490 0.075672960 C11 C 0.083181290 0.776272960 0.099210720 C12 C 0.048837260 0.711483060 0.032807220 C13 C -0.032926920 0.623887260 -0.050471230 C14 C 0.283248300 0.700684510 -0.022288440 C15 C 0.288353040 0.696964950 0.133162730 C16 C 0.328053840 0.632169510 0.188199140 C17 C 0.325671050 0.640624010 0.333200670 C18 C 0.309810760 0.797324910 -0.079194160 C19 C 0.367567340 0.816939460 -0.202754200 C20 C 0.383236940 0.909822180 -0.236393970 C21 C 0.200355510 0.696884800 -0.011399210 C22 C 0.166073580 0.632023460 -0.077905160 C23 C 0.089682200 0.640404160 -0.054466660 H1 H 0.176702000 0.886098730 0.205375390 H2 H 0.213683450 0.831182720 0.432557240 H3 H 0.253200030 1.015954550 0.041611370 H4 H 0.051711380 0.831038210 0.166466120 H5 H 0.272495540 0.739298990 0.645531830 H6 H 0.355684430 1.128393940 -0.177775470 H7 H -0.068610040 0.738952780 0.085256560 H8 H 0.314902130 0.645601880 -0.089917280 H9 H 0.359518950 0.577398350 0.120950630 H10 H 0.399036380 0.762168630 -0.269997020 H11 H 0.197547510 0.577253460 -0.145142220 H12 H 0.390963100 0.533140730 0.392401670 H13 H 0.474151260 0.922236040 -0.430908180 H14 H 0.049857850 0.532795580 -0.167876360 O1 O 0.358665680 0.595590970 0.663535980 O2 O 0.467922740 1.106641060 -0.417833070 O3 O -0.089359600 0.595130090 -0.072342220 N1 N 0.294268640 0.700107940 0.557325800 N2 N 0.372089520 1.064061920 -0.212772960 N3 N -0.024783470 0.699803780 0.033225450 N4 N 0.358071880 0.589076760 0.420996740 N5 N 0.435893160 0.953030770 -0.349101670 N6 N 0.039020020 0.588772360 -0.103103290 #END data_T2_01394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.5368 _cell_length_b 19.9516 _cell_length_c 20.5348 _cell_angle_alpha 90.0 _cell_angle_beta 28.4311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148008360 0.405684810 0.691186230 C2 C 0.221280770 0.423360900 0.650813830 C3 C 0.231239690 0.391954680 0.698349490 C4 C 0.302604780 0.415512900 0.649035670 C5 C 0.407497240 0.435003900 0.600328110 C6 C 0.092804020 0.470194320 0.747174720 C7 C -0.005294880 0.478181620 0.875766200 C8 C -0.042009100 0.541139580 0.907515700 C9 C -0.136577510 0.633337500 1.008402030 C10 C 0.204654720 0.390366060 0.557706180 C11 C 0.200633870 0.331220530 0.526963380 C12 C 0.258025720 0.327027250 0.399337600 C13 C 0.337142790 0.295290300 0.206079460 C14 C 0.257255090 0.503473950 0.518851990 C15 C 0.280721970 0.476568040 0.557046530 C16 C 0.352151130 0.500185090 0.507614360 C17 C 0.362184220 0.468843710 0.555050320 C18 C 0.152245540 0.523401870 0.653406970 C19 C 0.115617920 0.586413150 0.685029040 C20 C 0.017570300 0.594470650 0.813530470 C21 C 0.264096390 0.443573570 0.463938210 C22 C 0.321545830 0.439451570 0.336227510 C23 C 0.317605040 0.380357920 0.305352410 H1 H 0.101838780 0.364356800 0.764020220 H2 H 0.185335750 0.350858530 0.770757200 H3 H -0.051198450 0.437087070 0.948178320 H4 H 0.154730420 0.290127980 0.599381050 H5 H 0.303784880 0.359316580 0.737020410 H6 H -0.194317580 0.540889380 1.110607420 H7 H 0.239386420 0.231405320 0.376078680 H8 H 0.303426610 0.544802470 0.446019820 H9 H 0.398061490 0.541273520 0.435187330 H10 H 0.161528620 0.627503180 0.612606390 H11 H 0.367456330 0.480543800 0.263810590 H12 H 0.476589630 0.513997800 0.464424660 H13 H -0.021513500 0.695570570 0.838011040 H14 H 0.412189750 0.386087230 0.103483900 O1 O 0.448971650 0.431041880 0.599380740 O2 O -0.205253650 0.669523410 1.090055780 O3 O 0.364395650 0.263034310 0.125297280 N1 N 0.331537880 0.396157820 0.674396650 N2 N -0.134378890 0.566001250 1.023852170 N3 N 0.271276990 0.276523990 0.336805290 N4 N 0.424605770 0.479464810 0.527583940 N5 N -0.041310990 0.649308450 0.877039850 N6 N 0.364345160 0.359831130 0.189992510 #END data_T2_01395 loop_ _symmetry_equiv_pos_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 9.7629 _cell_length_b 14.4991 _cell_length_c 19.1786 _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 0.180276970 0.517249710 0.571632460 C2 C 0.090361180 0.575536150 0.523415830 C3 C 0.065651910 0.669679340 0.529933840 C4 C -0.019522620 0.710223310 0.480513850 C5 C -0.150350440 0.808454690 0.413733150 C6 C 0.089061960 0.439167450 0.598486060 C7 C 0.063242160 0.418623190 0.668144090 C8 C -0.023029550 0.344448620 0.681875730 C9 C -0.155862030 0.230960900 0.731641370 C10 C 0.287885610 0.471810370 0.524932490 C11 C 0.429243100 0.478744930 0.532726450 C12 C 0.510187720 0.432063310 0.484576260 C13 C 0.685967250 0.369320720 0.420130850 C14 C 0.072738910 0.421855700 0.472109270 C15 C 0.031849800 0.523632030 0.469265200 C16 C -0.053368230 0.564099650 0.419784180 C17 C -0.078169990 0.658198580 0.426237290 C18 C 0.030549980 0.387263030 0.544335110 C19 C -0.055779340 0.313042560 0.557993210 C20 C -0.081677410 0.292423740 0.627599170 C21 C 0.229373750 0.419905970 0.470781430 C22 C 0.310222080 0.373164780 0.422576300 C23 C 0.451540570 0.380038660 0.430299800 H1 H 0.225722260 0.557568210 0.613693160 H2 H 0.110854520 0.709762530 0.571752520 H3 H 0.108435960 0.458710630 0.709962920 H4 H 0.474426470 0.518837130 0.574545670 H5 H -0.041902980 0.855264220 0.501582130 H6 H -0.046937180 0.326561540 0.792627830 H7 H 0.723743570 0.453249660 0.507432850 H8 H 0.027287500 0.381541940 0.430047700 H9 H -0.098543600 0.524011420 0.377960630 H10 H -0.100963370 0.272958470 0.516169820 H11 H 0.265027470 0.333084980 0.380753450 H12 H -0.212004690 0.704371350 0.344157920 H13 H -0.217037000 0.175666930 0.635203910 H14 H 0.553641710 0.302355030 0.350009430 O1 O -0.206404140 0.877066160 0.391841150 O2 O -0.213002780 0.182643410 0.774110230 O3 O 0.799231680 0.349050140 0.399521150 N1 N -0.064756900 0.800401160 0.471656540 N2 N -0.069481820 0.305868240 0.743896500 N3 N 0.651397550 0.424346340 0.477143790 N4 N -0.156368740 0.719134310 0.386872190 N5 N -0.161094480 0.224601670 0.659112150 N6 N 0.559785150 0.343079720 0.392359240 #END data_T2_01396 loop_ _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 32.2218 _cell_length_b 8.8339 _cell_length_c 20.5457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097167500 0.864175420 0.581590190 C2 C 0.063386520 0.963782810 0.611627480 C3 C 0.021721810 0.925406890 0.618466800 C4 C -0.004196830 1.032145230 0.647213180 C5 C -0.058911730 1.165801550 0.690692060 C6 C 0.116329390 0.956930750 0.526366110 C7 C 0.119187690 0.912801880 0.461491800 C8 C 0.137806060 1.013780030 0.418512410 C9 C 0.165289290 1.136791710 0.329624590 C10 C 0.130959400 0.848348680 0.633439740 C11 C 0.146106810 0.712922910 0.658616420 C12 C 0.177014110 0.722582240 0.705713150 C13 C 0.227175840 0.677057910 0.783071550 C14 C 0.125200560 1.122341460 0.620569180 C15 C 0.078639410 1.104251100 0.632836000 C16 C 0.052748120 1.211138220 0.661607790 C17 C 0.011091510 1.172940070 0.668471040 C18 C 0.131582340 1.097400060 0.547574690 C19 C 0.150214250 1.198536300 0.504633280 C20 C 0.153094410 1.154575370 0.439770130 C21 C 0.146212370 0.988818010 0.654648430 C22 C 0.177133210 0.998655810 0.701757530 C23 C 0.192302450 0.863376720 0.726970970 H1 H 0.085318590 0.755069470 0.565116740 H2 H 0.009944860 0.816914210 0.602091550 H3 H 0.107407860 0.804314340 0.445115350 H4 H 0.134323690 0.604441340 0.642238320 H5 H -0.066709650 0.947039120 0.652292720 H6 H 0.138550760 0.920473670 0.321736030 H7 H 0.195198300 0.499596430 0.736873050 H8 H 0.137046790 1.231451080 0.637042880 H9 H 0.064530790 1.319615480 0.677991800 H10 H 0.161994120 1.307018590 0.521016070 H11 H 0.188909950 1.107144310 0.718138420 H12 H -0.022367300 1.355401920 0.713949140 H13 H 0.182894050 1.328835470 0.383392320 H14 H 0.239541330 0.907959450 0.798528480 O1 O -0.093348430 1.200735140 0.708833060 O2 O 0.176252030 1.165835490 0.274670510 O3 O 0.250650320 0.613043450 0.819930060 N1 N -0.046414540 1.031039760 0.661221140 N2 N 0.145577800 1.006200290 0.352021230 N3 N 0.198573910 0.612518690 0.740317430 N4 N -0.022532900 1.250972570 0.694427630 N5 N 0.169459220 1.226133650 0.385227600 N6 N 0.222455390 0.832452060 0.773524000 #END data_T2_01397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.5474 _cell_length_b 16.3565 _cell_length_c 14.5279 _cell_angle_alpha 90.0 _cell_angle_beta 50.0423 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095460810 0.291560520 0.916770610 C2 C 0.038571640 0.231030420 0.973908650 C3 C -0.015404280 0.239655660 0.979223940 C4 C -0.062092420 0.177534870 1.035292430 C5 C -0.151453470 0.093777910 1.116639350 C6 C 0.098579050 0.314445620 1.015110340 C7 C 0.095063310 0.393228730 1.055093120 C8 C 0.098854220 0.401279360 1.145825620 C9 C 0.102662270 0.447024920 1.291128700 C10 C 0.158125290 0.243127560 0.823007900 C11 C 0.204663930 0.261924270 0.701455420 C12 C 0.258517420 0.209970820 0.630612850 C13 C 0.354718290 0.144970570 0.477713930 C14 C 0.108456400 0.165693130 1.007040620 C15 C 0.045642680 0.162545890 1.023024520 C16 C -0.001021000 0.100348920 1.079132300 C17 C -0.055004950 0.108891080 1.084522430 C18 C 0.105650060 0.245960690 1.064226720 C19 C 0.109446630 0.253920460 1.155002570 C20 C 0.105941580 0.332635540 1.195056080 C21 C 0.165196320 0.174642500 0.872124150 C22 C 0.219047150 0.122616880 0.801364510 C23 C 0.265604930 0.141327170 0.679842690 H1 H 0.089966260 0.344754760 0.878622290 H2 H -0.020858940 0.292545000 0.941279510 H3 H 0.089603500 0.446117770 1.017155530 H4 H 0.199198090 0.314813180 0.663526040 H5 H -0.140317720 0.204719440 1.032168620 H6 H 0.092332740 0.528118490 1.191905030 H7 H 0.323076100 0.251579090 0.447230810 H8 H 0.113946560 0.112497580 1.045193170 H9 H 0.004446040 0.047455580 1.117053180 H10 H 0.114908610 0.201026870 1.192930200 H11 H 0.224503290 0.069723320 0.839300590 H12 H -0.119761330 0.005624370 1.174956060 H13 H 0.112890620 0.329023850 1.334691200 H14 H 0.343633230 0.052484900 0.590018850 O1 O -0.202758470 0.066478070 1.147968330 O2 O 0.102820540 0.491241830 1.357761140 O3 O 0.405880730 0.128020630 0.379681270 N1 N -0.120578530 0.166760330 1.055946790 N2 N 0.097029900 0.469262300 1.205374250 N3 N 0.312873010 0.210607300 0.508827780 N4 N -0.109507280 0.059533220 1.132847970 N5 N 0.108100710 0.362035150 1.282276080 N6 N 0.323943950 0.103379950 0.585729350 #END data_T2_01398 loop_ _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 17.3316 _cell_length_b 12.4077 _cell_length_c 11.7833 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056331290 0.833368640 0.564231710 C2 C 0.008670770 0.828339890 0.455097110 C3 C -0.069681790 0.851149080 0.445485180 C4 C -0.102567520 0.841863110 0.338229210 C5 C -0.183120610 0.838715810 0.182907460 C6 C 0.092675160 0.721848850 0.578571420 C7 C 0.084966540 0.655083180 0.672803720 C8 C 0.122747840 0.556210240 0.669417070 C9 C 0.172618950 0.387740860 0.705794130 C10 C 0.122992610 0.910889620 0.540237350 C11 C 0.140756490 1.003100220 0.602207730 C12 C 0.204011200 1.063246150 0.566545960 C13 C 0.300892970 1.188263350 0.543351890 C14 C 0.137256090 0.776277700 0.390524310 C15 C 0.052702160 0.797276700 0.360582860 C16 C 0.019883750 0.787962410 0.253230430 C17 C -0.058433790 0.810727770 0.243495190 C18 C 0.136706770 0.690785300 0.484056540 C19 C 0.174532900 0.591895870 0.480546800 C20 C 0.166881600 0.525074500 0.574682890 C21 C 0.167024250 0.879826220 0.445722350 C22 C 0.230322360 0.939913040 0.409951990 C23 C 0.248144890 1.032110920 0.471812160 H1 H 0.022128000 0.857496070 0.637643030 H2 H -0.103682380 0.875148630 0.518481290 H3 H 0.050961090 0.679078740 0.745796360 H4 H 0.106745410 1.027090830 0.675196630 H5 H -0.223470390 0.881006550 0.345173590 H6 H 0.102216530 0.468143020 0.823882390 H7 H 0.219635710 1.201025220 0.675149000 H8 H 0.171454880 0.752148870 0.317109000 H9 H 0.053894380 0.763981420 0.180237690 H10 H 0.208538780 0.567910940 0.407550710 H11 H 0.264322910 0.915922750 0.336952380 H12 H -0.095464660 0.790701150 0.070406060 H13 H 0.230223840 0.377837930 0.549116150 H14 H 0.347642540 1.110718470 0.400382770 O1 O -0.239790640 0.845575000 0.123291150 O2 O 0.187985210 0.303312020 0.752048810 O3 O 0.342200170 1.265909030 0.556688600 N1 N -0.177374580 0.858176170 0.299201730 N2 N 0.127259330 0.471982650 0.746972380 N3 N 0.237105340 1.157487800 0.607871550 N4 N -0.108434100 0.809540330 0.151219600 N5 N 0.196199440 0.423346340 0.598989920 N6 N 0.306045590 1.108851780 0.459888910 #END data_T2_01399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.6334 _cell_length_b 9.7774 _cell_length_c 18.5389 _cell_angle_alpha 90.0 _cell_angle_beta 114.3616 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800507730 0.608618980 0.992402370 C2 C 0.797389900 0.452652990 0.996940840 C3 C 0.835405590 0.373505370 1.064489230 C4 C 0.825122120 0.232537890 1.056324690 C5 C 0.827244880 -0.000653720 1.074311090 C6 C 0.830355180 0.640279300 0.928733180 C7 C 0.896104870 0.718921890 0.938917060 C8 C 0.913553990 0.735789780 0.873372700 C9 C 0.966849880 0.793900660 0.785464100 C10 C 0.714990900 0.657749680 0.959405170 C11 C 0.683730630 0.751037730 0.995394570 C12 C 0.604146130 0.782544870 0.955666010 C13 C 0.478356800 0.867667080 0.915404810 C14 C 0.714555500 0.498680310 0.857680400 C15 C 0.750623140 0.392835510 0.923638410 C16 C 0.740275820 0.251828300 0.915382440 C17 C 0.778246600 0.172581290 0.982851890 C18 C 0.783588220 0.580461320 0.855430290 C19 C 0.800974130 0.597243270 0.789808770 C20 C 0.866678570 0.675832990 0.799899690 C21 C 0.668223820 0.597931630 0.886102270 C22 C 0.588600540 0.629359890 0.846287060 C23 C 0.557270680 0.722588470 0.882193350 H1 H 0.836834570 0.655077620 1.049340460 H2 H 0.871517180 0.419711120 1.121100920 H3 H 0.932220220 0.765119010 0.995530220 H4 H 0.719850580 0.797225080 1.052009380 H5 H 0.889331910 0.133134590 1.168248670 H6 H 1.017135750 0.860562710 0.903806570 H7 H 0.569923040 0.928064070 1.022776040 H8 H 0.678230850 0.452213230 0.800744240 H9 H 0.704150670 0.205638050 0.858770220 H10 H 0.764852680 0.551044630 0.733198000 H11 H 0.552483750 0.583151900 0.789677620 H12 H 0.753373880 -0.040764370 0.955147540 H13 H 0.881176970 0.686666590 0.690704650 H14 H 0.433965300 0.754167260 0.809673920 O1 O 0.841360030 -0.112874840 1.104530800 O2 O 1.009216100 0.842567280 0.757201130 O3 O 0.421831590 0.931210810 0.913464620 N1 N 0.853833920 0.125810760 1.110253070 N2 N 0.973386450 0.806220420 0.862900520 N3 N 0.555078280 0.869392320 0.974170510 N4 N 0.780610550 0.032153800 0.995482650 N5 N 0.900163400 0.712562730 0.748130130 N6 N 0.481854970 0.775734610 0.859400070 #END data_T2_01400 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 19.3394 _cell_length_b 10.6847 _cell_length_c 21.2664 _cell_angle_alpha 90.0 _cell_angle_beta 45.6431 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801965470 0.932059930 0.417555220 C2 C 0.809427510 0.804477670 0.445082530 C3 C 0.877073010 0.770807560 0.447486820 C4 C 0.871790060 0.649658860 0.474566110 C5 C 0.893895660 0.464243760 0.513754130 C6 C 0.808705990 0.906637500 0.342618590 C7 C 0.875754780 0.958876350 0.258837950 C8 C 0.869865640 0.923664910 0.199719460 C9 C 0.890843760 0.896863630 0.079835590 C10 C 0.699003300 0.978665700 0.495002420 C11 C 0.673810290 1.091443810 0.539375120 C12 C 0.575658850 1.116780800 0.608444700 C13 C 0.426358700 1.201723100 0.725146640 C14 C 0.672184430 0.776458030 0.461464530 C15 C 0.738813410 0.719814720 0.468973640 C16 C 0.733434630 0.598591600 0.496084550 C17 C 0.801011770 0.564799060 0.498512830 C18 C 0.738091540 0.821973890 0.366509750 C19 C 0.732114950 0.786658400 0.307436250 C20 C 0.799087410 0.838804770 0.223665960 C21 C 0.628388720 0.894002060 0.518893740 C22 C 0.530171370 0.919226800 0.587972940 C23 C 0.504880680 1.031921250 0.632391390 H1 H 0.856816180 0.997818060 0.398997760 H2 H 0.931601240 0.836202300 0.429042270 H3 H 0.930287920 1.024263620 0.240390920 H4 H 0.728349350 1.156822460 0.520924830 H5 H 0.983286070 0.620264990 0.472754490 H6 H 0.980485600 1.016339610 0.075504190 H7 H 0.555257240 1.295416610 0.666292350 H8 H 0.617337150 0.710693360 0.480021580 H9 H 0.678891280 0.533213890 0.514542890 H10 H 0.677576420 0.721273380 0.325892090 H11 H 0.475638670 0.853833330 0.606425240 H12 H 0.778000270 0.374136610 0.542209640 H13 H 0.775198600 0.770213320 0.144959410 H14 H 0.349971300 1.049289280 0.735746330 O1 O 0.925645950 0.385282650 0.528783210 O2 O 0.921960070 0.905511960 0.007024960 O3 O 0.363453180 1.272051830 0.782991140 N1 N 0.926639640 0.586559280 0.484393770 N2 N 0.924028940 0.957027870 0.112807320 N3 N 0.526278710 1.218088720 0.665401150 N4 N 0.816078230 0.454001510 0.521800510 N5 N 0.813467910 0.824469430 0.150213790 N6 N 0.415717380 1.085530290 0.702807920 #END data_T2_01401 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 46.36 _cell_length_b 23.1078 _cell_length_c 10.0252 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238344390 0.057556690 0.276742010 C2 C 0.225252210 0.101269610 0.374026830 C3 C 0.223113010 0.094585880 0.511641300 C4 C 0.210439690 0.139532160 0.582979360 C5 C 0.191642690 0.199940110 0.743583060 C6 C 0.214852780 0.044378050 0.173988630 C7 C 0.203963470 -0.010155070 0.143370750 C8 C 0.182540900 -0.013067600 0.046429580 C9 C 0.147601080 -0.040984260 -0.103537090 C10 C 0.262120250 0.089840810 0.201536610 C11 C 0.290977340 0.073547810 0.194128400 C12 C 0.309310940 0.108886830 0.120413580 C13 C 0.347744930 0.151568800 0.013319800 C14 C 0.219609500 0.149413520 0.158774470 C15 C 0.215058570 0.151248980 0.309840350 C16 C 0.202377750 0.196250630 0.381077770 C17 C 0.200222350 0.189627740 0.518643720 C18 C 0.204659020 0.094357730 0.109801790 C19 C 0.183228000 0.091510800 0.012806110 C20 C 0.172323460 0.037028020 -0.017906220 C21 C 0.251926530 0.139820570 0.137349800 C22 C 0.270241940 0.175213050 0.063564340 C23 C 0.299093660 0.158982310 0.056078020 H1 H 0.246261710 0.018736040 0.326602150 H2 H 0.230988530 0.055987430 0.561207550 H3 H 0.211837330 -0.048753180 0.192944140 H4 H 0.298849210 0.034949960 0.243709840 H5 H 0.209615170 0.119141290 0.792450840 H6 H 0.169297170 -0.101426150 0.016900680 H7 H 0.352527190 0.074862310 0.123913550 H8 H 0.211691140 0.188235170 0.108921900 H9 H 0.194507990 0.234851370 0.331501340 H10 H 0.175356580 0.130111860 -0.036763380 H11 H 0.262368460 0.213814250 0.014002260 H12 H 0.179980680 0.264438980 0.605851420 H13 H 0.139663000 0.043871260 -0.169701490 H14 H 0.322892550 0.220159440 -0.062688450 O1 O 0.184083590 0.219467270 0.850037830 O2 O 0.131131130 -0.070234000 -0.168607300 O3 O 0.371791530 0.161312700 -0.028037540 N1 N 0.204989430 0.146958900 0.718289950 N2 N 0.167273560 -0.059355840 -0.007135190 N3 N 0.338661500 0.105531000 0.092928090 N4 N 0.189029170 0.225212240 0.617792450 N5 N 0.151313120 0.018897530 -0.107632180 N6 N 0.322701130 0.183784530 -0.007568980 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6145 _cell_length_b 14.3582 _cell_length_c 12.338 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340646880 0.813922020 0.908643400 C2 C 0.349495140 0.755880920 0.805137180 C3 C 0.434979350 0.741633330 0.745541030 C4 C 0.427749130 0.686291380 0.653333250 C5 C 0.454882790 0.602106870 0.497372840 C6 C 0.261456420 0.887005870 0.886233560 C7 C 0.272897890 0.983045560 0.894828820 C8 C 0.191605040 1.038011400 0.870839310 C9 C 0.082055080 1.157397650 0.840792940 C10 C 0.298172520 0.748872920 0.994922690 C11 C 0.340506130 0.728735060 1.094888090 C12 C 0.290118110 0.667489970 1.162285670 C13 C 0.237608370 0.572394250 1.300899170 C14 C 0.175671450 0.740809590 0.850665150 C15 C 0.259731770 0.716100390 0.773591350 C16 C 0.252388810 0.660714360 0.681372360 C17 C 0.337777110 0.646418320 0.621714080 C18 C 0.171692480 0.847225180 0.854687390 C19 C 0.090305520 0.902125640 0.830659310 C20 C 0.101632780 0.998138470 0.839219850 C21 C 0.208408560 0.709092060 0.963376560 C22 C 0.157914710 0.647815800 1.030718890 C23 C 0.200146270 0.627616970 1.130666650 H1 H 0.410371230 0.844820660 0.933143040 H2 H 0.504303650 0.772351440 0.769914690 H3 H 0.342224230 1.013764350 0.919194260 H4 H 0.409834770 0.759455000 1.119243940 H5 H 0.568737820 0.674738910 0.575531160 H6 H 0.227410400 1.183108250 0.889944100 H7 H 0.369830940 0.647526040 1.311150440 H8 H 0.105949690 0.709909710 0.826158710 H9 H 0.183063410 0.629986400 0.657019300 H10 H 0.020982100 0.871398400 0.806298170 H11 H 0.088593180 0.617090060 1.006348330 H12 H 0.307782230 0.559090750 0.483822360 H13 H -0.033546240 1.067460560 0.798237520 H14 H 0.108874090 0.531879390 1.219442550 O1 O 0.494709630 0.566626790 0.419977060 O2 O 0.046395290 1.234335380 0.832950360 O3 O 0.233461700 0.530876060 1.386168530 N1 N 0.496894150 0.658419670 0.576996480 N2 N 0.177625210 1.133941860 0.871078680 N3 N 0.310827490 0.632991570 1.265080790 N4 N 0.356350620 0.596134710 0.527604880 N5 N 0.037081760 1.071657010 0.821686350 N6 N 0.170283960 0.570706430 1.215688630 #END data_T2_01403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6859 _cell_length_b 13.681 _cell_length_c 12.2868 _cell_angle_alpha 90.0 _cell_angle_beta 68.7869 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816969710 0.957195040 0.535248640 C2 C 0.740130490 0.931751660 0.482653660 C3 C 0.730070880 0.975831270 0.385533970 C4 C 0.655194840 0.942096590 0.351222710 C5 C 0.545285080 0.913823730 0.260484990 C6 C 0.760519090 0.983032230 0.663180180 C7 C 0.767596150 1.070249360 0.717892710 C8 C 0.709868760 1.079654250 0.835448530 C9 C 0.631620430 1.130989700 1.024981740 C10 C 0.871426720 0.862104850 0.536338880 C11 C 0.971753370 0.847629920 0.484357300 C12 C 1.007296490 0.755317300 0.495184210 C13 C 1.101185990 0.618922280 0.487733960 C14 C 0.701676180 0.818732130 0.647018740 C15 C 0.677399290 0.856413810 0.543467980 C16 C 0.602467110 0.822584060 0.509238230 C17 C 0.592317820 0.866583540 0.412178340 C18 C 0.697787370 0.907694000 0.723994950 C19 C 0.639990960 0.917000530 0.841598100 C20 C 0.646991400 1.004141260 0.896404510 C21 C 0.808695040 0.786766440 0.597153560 C22 C 0.844148820 0.694382090 0.608062220 C23 C 0.944419670 0.679804390 0.556139710 H1 H 0.865693600 1.015714000 0.488009720 H2 H 0.778527180 1.034008850 0.338564430 H3 H 0.816046660 1.128430190 0.670921290 H4 H 1.020197070 0.905814790 0.437384010 H5 H 0.654557080 1.021146580 0.200025390 H6 H 0.733605020 1.219958390 0.899926680 H7 H 1.163481030 0.751160720 0.408056130 H8 H 0.652947980 0.760214780 0.694253990 H9 H 0.554027480 0.764393430 0.556202930 H10 H 0.591545640 0.858813120 0.888561010 H11 H 0.795696630 0.636198790 0.655023880 H12 H 0.472187800 0.802128010 0.376821630 H13 H 0.551237060 1.000939230 1.076724370 H14 H 0.981111840 0.532142600 0.584854700 O1 O 0.501950770 0.919060690 0.193545660 O2 O 0.605783880 1.180181820 1.112822920 O3 O 1.170393890 0.564445650 0.466771600 N1 N 0.625151490 0.969079720 0.260371590 N2 N 0.699081200 1.155051060 0.915045370 N3 N 1.101182290 0.716555960 0.454990480 N4 N 0.526932590 0.851122240 0.355589200 N5 N 0.600861740 1.037093840 1.010262940 N6 N 1.002962950 0.598598440 0.550207950 #END data_T2_01404 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 29.378 _cell_length_b 38.1608 _cell_length_c 12.7813 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250066280 0.458897060 0.238630970 C2 C 0.267314140 0.441832270 0.339408010 C3 C 0.303873180 0.453310220 0.399587030 C4 C 0.314224920 0.434104380 0.488990510 C5 C 0.344780230 0.412049690 0.641229200 C6 C 0.251199230 0.430282950 0.154855060 C7 C 0.274210520 0.432044780 0.059817700 C8 C 0.271006440 0.403122250 -0.006031320 C9 C 0.276538950 0.363138760 -0.140316060 C10 C 0.199783060 0.467248800 0.257174490 C11 C 0.179565610 0.500095240 0.248213940 C12 C 0.133123940 0.502265350 0.268471190 C13 C 0.058858230 0.519666330 0.293109470 C14 C 0.203421850 0.404308590 0.290602170 C15 C 0.241934780 0.412130660 0.367685460 C16 C 0.252248270 0.392893160 0.457107350 C17 C 0.288786550 0.404333720 0.517333780 C18 C 0.225819780 0.400581110 0.183132650 C19 C 0.222585110 0.371627080 0.117338800 C20 C 0.245568120 0.373351460 0.022311860 C21 C 0.174403550 0.437546980 0.285452240 C22 C 0.127940530 0.439677830 0.305734530 C23 C 0.107685600 0.472494780 0.296814380 H1 H 0.269780640 0.481967240 0.216668920 H2 H 0.323469700 0.476251180 0.377748370 H3 H 0.293810000 0.454984570 0.037982190 H4 H 0.199168600 0.523033640 0.226381730 H5 H 0.371696400 0.456875870 0.568302920 H6 H 0.309217430 0.412099350 -0.147208070 H7 H 0.109936920 0.555399540 0.249615780 H8 H 0.183709760 0.381237740 0.312568820 H9 H 0.232643550 0.369956500 0.478947200 H10 H 0.202983310 0.348689250 0.139181690 H11 H 0.108342170 0.416738520 0.327580200 H12 H 0.297914860 0.370528740 0.650510060 H13 H 0.235435110 0.325752390 -0.065002570 H14 H 0.036155140 0.469052210 0.331820730 O1 O 0.368677720 0.408090560 0.717474550 O2 O 0.286611140 0.349281290 -0.222306840 O3 O 0.024871740 0.537496860 0.298907510 N1 N 0.347687550 0.438113170 0.564991620 N2 N 0.289251000 0.396227750 -0.104280850 N3 N 0.102845220 0.530265940 0.266868430 N4 N 0.307950770 0.391609030 0.609266060 N5 N 0.249514460 0.349723460 -0.060006210 N6 N 0.063108530 0.483761690 0.311143270 #END data_T2_01405 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 16.2423 _cell_length_b 14.1765 _cell_length_c 16.0377 _cell_angle_alpha 90.0 _cell_angle_beta 141.9794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249989020 0.889846520 0.988984060 C2 C 0.112283370 0.888250550 0.920547150 C3 C 0.051490380 0.963453730 0.912955980 C4 C -0.074700310 0.947722350 0.845962040 C5 C -0.279042170 0.958386760 0.748274500 C6 C 0.330365730 0.810271590 1.093558380 C7 C 0.452987080 0.819890950 1.231487220 C8 C 0.510254230 0.738559300 1.310037980 C9 C 0.644492150 0.628159330 1.480947440 C10 C 0.227767430 0.860371700 0.880554800 C11 C 0.264069480 0.912134580 0.839342600 C12 C 0.234986310 0.872961150 0.738702330 C13 C 0.209849500 0.840370190 0.578893130 C14 C 0.133665980 0.728043490 0.883291130 C15 C 0.048992060 0.800213300 0.863039530 C16 C -0.077252850 0.784374340 0.795977740 C17 C -0.138138850 0.859480470 0.788320630 C18 C 0.267074020 0.722233760 1.036050540 C19 C 0.324242260 0.640809760 1.114507630 C20 C 0.446815700 0.650317150 1.252396800 C21 C 0.164475550 0.772333860 0.823046710 C22 C 0.135325580 0.733054300 0.722363970 C23 C 0.171547940 0.784719450 0.681061020 H1 H 0.299147150 0.958229690 1.033652370 H2 H 0.100371780 1.031446230 0.957361230 H3 H 0.501863940 0.887884470 1.275894730 H4 H 0.312941480 0.980129210 0.883753260 H5 H -0.147255830 1.073728200 0.847738480 H6 H 0.698248400 0.771402810 1.518499610 H7 H 0.300304790 0.965690780 0.692655750 H8 H 0.084501850 0.659662060 0.838622140 H9 H -0.126133130 0.716383280 0.751555270 H10 H 0.275357580 0.572819680 1.070087460 H11 H 0.086436620 0.665064960 0.677947400 H12 H -0.331253650 0.817790690 0.680554960 H13 H 0.514252640 0.515464530 1.351316400 H14 H 0.116309470 0.709752140 0.525474210 O1 O -0.374370260 0.988641030 0.710243600 O2 O 0.736150760 0.591554830 1.591240640 O3 O 0.213463130 0.846744630 0.506540070 N1 N -0.161852200 1.005840460 0.820271240 N2 N 0.629011410 0.723051600 1.447695110 N3 N 0.256820580 0.904771380 0.675247060 N4 N -0.260948280 0.867999570 0.730230700 N5 N 0.529915010 0.585210670 1.357654830 N6 N 0.157723920 0.766930410 0.585206340 #END data_T2_01406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.9703 _cell_length_b 31.0108 _cell_length_c 13.5463 _cell_angle_alpha 90.0 _cell_angle_beta 88.7311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246015840 1.163933010 0.206167240 C2 C 0.189371450 1.143289550 0.120316240 C3 C 0.089819410 1.153127230 0.091325480 C4 C 0.051949280 1.130656580 0.010970230 C5 C -0.044888140 1.103283250 -0.114899960 C6 C 0.277476110 1.126848260 0.273599200 C7 C 0.252012770 1.122854020 0.373527930 C8 C 0.288258520 1.086551080 0.422119800 C9 C 0.328213750 1.033655030 0.534223750 C10 C 0.346283820 1.182360940 0.162094900 C11 C 0.378655950 1.225047210 0.168231110 C12 C 0.472745160 1.235436690 0.123001080 C13 C 0.619452690 1.268715980 0.061943160 C14 C 0.355800620 1.106456990 0.114793600 C15 C 0.249105630 1.112016820 0.070599840 C16 C 0.211326460 1.089514310 -0.009804480 C17 C 0.111822320 1.099311170 -0.038861830 C18 C 0.337210560 1.095575280 0.223882520 C19 C 0.373520950 1.059240420 0.272396780 C20 C 0.348131530 1.055205500 0.372287800 C21 C 0.406018350 1.151087970 0.112378070 C22 C 0.500163440 1.161433910 0.067100700 C23 C 0.532618130 1.204091370 0.073169140 H1 H 0.199614850 1.188223370 0.244782640 H2 H 0.043694240 1.177282680 0.129719820 H3 H 0.205880870 1.147007670 0.411920850 H4 H 0.332516170 1.249198710 0.206622720 H5 H -0.102495640 1.151437670 -0.019364770 H6 H 0.239089010 1.087695230 0.574911670 H7 H 0.505699240 1.302892200 0.142521700 H8 H 0.402195760 1.082165590 0.076175200 H9 H 0.257467240 1.065365350 -0.048203470 H10 H 0.419655120 1.035089700 0.233996430 H11 H 0.546290050 1.137280940 0.028699440 H12 H 0.071160410 1.060523070 -0.163898140 H13 H 0.412747110 0.996780900 0.430379340 H14 H 0.679356480 1.211977340 -0.002009910 O1 O -0.114896730 1.096821830 -0.170650360 O2 O 0.333762670 1.013103020 0.609894760 O3 O 0.683929060 1.295750300 0.041969380 N1 N -0.041967680 1.132353350 -0.036423040 N2 N 0.277533320 1.072726360 0.519451540 N3 N 0.526930360 1.274014550 0.115029050 N4 N 0.051558850 1.083389310 -0.114264700 N5 N 0.371059350 1.023762130 0.441609770 N6 N 0.620456610 1.225050370 0.037187040 #END data_T2_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.6425 _cell_length_b 12.6872 _cell_length_c 10.0096 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198382320 0.295689180 0.382273440 C2 C 0.142659370 0.314398830 0.486362270 C3 C 0.150155210 0.305632290 0.624176510 C4 C 0.093066590 0.326006360 0.702273870 C5 C 0.015894900 0.350864780 0.872490810 C6 C 0.170934490 0.211063180 0.287680280 C7 C 0.202206600 0.115375540 0.258404130 C8 C 0.168902320 0.048817980 0.169363510 C9 C 0.135631330 -0.086746720 0.031114750 C10 C 0.202985370 0.397084600 0.300081580 C11 C 0.261199930 0.457834080 0.281278960 C12 C 0.254843340 0.547754920 0.202725530 C13 C 0.271305420 0.700988270 0.083838420 C14 C 0.083486140 0.347551070 0.275973820 C15 C 0.080144320 0.342617000 0.428524310 C16 C 0.022991180 0.363031770 0.506526730 C17 C 0.030406180 0.354290170 0.644301520 C18 C 0.108418980 0.239281370 0.229842020 C19 C 0.075041180 0.172775650 0.140753360 C20 C 0.106241730 0.077101550 0.111391040 C21 C 0.140469830 0.425302980 0.242243330 C22 C 0.134035190 0.515233640 0.163628750 C23 C 0.192183090 0.576038740 0.144753230 H1 H 0.246939380 0.273770220 0.427202610 H2 H 0.198439410 0.283848240 0.668838750 H3 H 0.250488200 0.093587520 0.303074120 H4 H 0.309478520 0.436041070 0.325957750 H5 H 0.117331490 0.307378300 0.910648050 H6 H 0.226954020 -0.093251000 0.140355790 H7 H 0.351156680 0.627924070 0.188655540 H8 H 0.034926890 0.369468600 0.231052650 H9 H -0.025286650 0.384834180 0.461852340 H10 H 0.026760800 0.194574120 0.096086530 H11 H 0.085751810 0.537026820 0.118970050 H12 H -0.064409390 0.389412790 0.742504750 H13 H 0.045213790 -0.011216120 -0.027790380 H14 H 0.169416010 0.709957350 0.020509710 O1 O -0.009420290 0.356783090 0.982497300 O2 O 0.134565600 -0.169410970 -0.029242850 O3 O 0.297694860 0.777809140 0.034211310 N1 N 0.082801130 0.324584010 0.839706530 N2 N 0.185335580 -0.050165750 0.119200710 N3 N 0.301517260 0.624389240 0.164345130 N4 N -0.015079430 0.368765650 0.749149000 N5 N 0.087454760 -0.005984500 0.028643720 N6 N 0.203636410 0.668570860 0.073788040 #END data_T2_01408 loop_ _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 28.3344 _cell_length_b 18.8567 _cell_length_c 9.5256 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339323540 0.957175940 0.767638000 C2 C 0.372357770 0.921186070 0.872788260 C3 C 0.369926600 0.926956760 1.018268790 C4 C 0.403386730 0.889890950 1.095984310 C5 C 0.449478470 0.840195070 1.269011110 C6 C 0.370920050 1.000500820 0.669661120 C7 C 0.367284460 1.072983780 0.644313320 C8 C 0.399536550 1.102640920 0.551151420 C9 C 0.443392900 1.176079470 0.408810850 C10 C 0.318349650 0.897712710 0.677974270 C11 C 0.270511690 0.883749320 0.659663570 C12 C 0.258551030 0.826936360 0.573551950 C13 C 0.220809100 0.740784010 0.444229990 C14 C 0.403170490 0.880958010 0.647016840 C15 C 0.407096910 0.879715800 0.807157920 C16 C 0.440590680 0.842600700 0.884768280 C17 C 0.438206620 0.848324240 1.030201450 C18 C 0.405659460 0.959030380 0.604030440 C19 C 0.437949310 0.988626790 0.510811670 C20 C 0.434356600 1.061074290 0.485368440 C21 C 0.353089050 0.856242140 0.612343600 C22 C 0.341176210 0.799392960 0.526162570 C23 C 0.293370820 0.785369740 0.507769170 H1 H 0.312341000 0.989387610 0.818620010 H2 H 0.343093560 0.958980400 1.068948690 H3 H 0.340453810 1.105008670 0.695001330 H4 H 0.243683890 0.915775950 0.710360820 H5 H 0.392371350 0.907138870 1.316947340 H6 H 0.386796800 1.214640320 0.529421030 H7 H 0.183025360 0.816121610 0.561879490 H8 H 0.430154730 0.848746200 0.596043140 H9 H 0.467416390 0.810568470 0.834075330 H10 H 0.464777370 0.956595820 0.460126640 H11 H 0.368007170 0.767363910 0.475486090 H12 H 0.493363370 0.786578490 1.126150440 H13 H 0.487788310 1.094080000 0.338621120 H14 H 0.284017420 0.695562110 0.371079980 O1 O 0.465317450 0.824228450 1.382725860 O2 O 0.457991990 1.228109340 0.348349320 O3 O 0.190352760 0.704677290 0.390997460 N1 N 0.411040250 0.883985240 1.239695400 N2 N 0.405830280 1.171619690 0.503069730 N3 N 0.215226210 0.798866940 0.533395780 N4 N 0.465431690 0.819054700 1.136937240 N5 N 0.460221970 1.106689270 0.400312140 N6 N 0.269617850 0.733936280 0.430638090 #END data_T2_01409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.2381 _cell_length_b 20.3427 _cell_length_c 44.7714 _cell_angle_alpha 90.0 _cell_angle_beta 40.0225 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115647040 1.017073680 0.103719200 C2 C 0.229517640 1.046212430 0.093297850 C3 C 0.342113010 1.081059610 0.053544890 C4 C 0.434706700 1.103639650 0.050613480 C5 C 0.614354750 1.150659710 0.029120830 C6 C 0.110729020 0.943718220 0.112437380 C7 C 0.123436130 0.892359610 0.088777080 C8 C 0.116103360 0.828716700 0.101946280 C9 C 0.111316340 0.716614540 0.110171500 C10 C -0.017696730 1.046368240 0.150236670 C11 C -0.112946440 1.081344940 0.158354950 C12 C -0.228254290 1.104062850 0.203308650 C13 C -0.432314600 1.151350530 0.270194440 C14 C 0.079999780 0.995243380 0.169246600 C15 C 0.210121670 1.034334510 0.128951430 C16 C 0.302659360 1.056898420 0.126068990 C17 C 0.415265650 1.091734190 0.086349970 C18 C 0.091333100 0.931840170 0.148091160 C19 C 0.083982290 0.868198240 0.161301880 C20 C 0.096662520 0.816811030 0.137682770 C21 C -0.037092730 1.034490280 0.185890500 C22 C -0.152400010 1.057183560 0.230879300 C23 C -0.247695400 1.092157410 0.239045090 H1 H 0.130717180 1.026300310 0.076024520 H2 H 0.357079350 1.090236350 0.026012660 H3 H 0.138413150 0.901536050 0.061242360 H4 H -0.097956950 1.090520810 0.130817270 H5 H 0.598899810 1.155715810 -0.013631850 H6 H 0.138352690 0.758346690 0.060573520 H7 H -0.359313150 1.156356820 0.207068820 H8 H 0.064938650 0.986017860 0.196939280 H9 H 0.287667060 1.047728650 0.153607760 H10 H 0.069000480 0.859028140 0.188838210 H11 H -0.167369710 1.048012560 0.258412800 H12 H 0.542513190 1.121185030 0.090018480 H13 H 0.081963010 0.723815420 0.164224550 H14 H -0.415701240 1.121824760 0.310719450 O1 O 0.718930120 1.179913160 0.007384530 O2 O 0.114015330 0.657995410 0.104852250 O3 O -0.539623790 1.180761470 0.297261780 N1 N 0.555322710 1.139204690 0.016635900 N2 N 0.124553150 0.767511050 0.086042040 N3 N -0.340974070 1.139784180 0.223074090 N4 N 0.524954130 1.120607380 0.072459190 N5 N 0.094185470 0.748913670 0.141865120 N6 N -0.371342030 1.121186940 0.278897310 #END data_T2_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 11.5577 _cell_length_b 27.6386 _cell_length_c 18.8354 _cell_angle_alpha 90.0 _cell_angle_beta 75.3577 _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 0.052456620 0.894779710 0.938748270 C2 C 0.094292580 0.874594090 1.003682380 C3 C 0.170735760 0.897604870 1.039365690 C4 C 0.198138260 0.873111370 1.097555930 C5 C 0.270148140 0.848641710 1.195119800 C6 C 0.087637850 0.857194830 0.877454280 C7 C 0.158500160 0.865569710 0.806973370 C8 C 0.180306730 0.826438140 0.758975850 C9 C 0.241973600 0.774957250 0.660568170 C10 C -0.084271510 0.894756250 0.962487240 C11 C -0.157954830 0.934717790 0.963534430 C12 C -0.280726320 0.927181490 0.987088040 C13 C -0.485890710 0.934012870 1.020738580 C14 C -0.034837860 0.810262340 0.978778950 C15 C 0.046795390 0.828608110 1.025463050 C16 C 0.074120340 0.804063270 1.083670600 C17 C 0.150530620 0.827018500 1.119387300 C18 C 0.040140540 0.811208530 0.899235050 C19 C 0.061883840 0.772027120 0.851278870 C20 C 0.132699320 0.780345100 0.780807120 C21 C -0.131768990 0.848769960 0.984268130 C22 C -0.254570450 0.841175680 1.007839520 C23 C -0.328333940 0.881088730 1.008919340 H1 H 0.089352510 0.930498780 0.921831600 H2 H 0.207406050 0.933122200 1.022545520 H3 H 0.195178400 0.901086090 0.790154680 H4 H -0.121267120 0.970233030 0.946717180 H5 H 0.317103880 0.915814010 1.143488640 H6 H 0.291299550 0.848356970 0.654103180 H7 H -0.375047100 0.993972460 0.983853710 H8 H -0.071728120 0.774542830 0.995698300 H9 H 0.037425950 0.768549890 1.100493650 H10 H 0.025197250 0.736512810 0.868103340 H11 H -0.291247620 0.805660100 1.024665090 H12 H 0.179022560 0.782125810 1.206808510 H13 H 0.153216350 0.714668810 0.717422110 H14 H -0.513128580 0.860283940 1.047172110 O1 O 0.323059320 0.847855780 1.242969920 O2 O 0.289154790 0.759256810 0.600192100 O3 O -0.586043360 0.950513850 1.033305840 N1 N 0.269775290 0.885201720 1.144117380 N2 N 0.245652620 0.822101670 0.686356320 N3 N -0.377635920 0.958304560 0.994776620 N4 N 0.195408280 0.813200970 1.178219710 N5 N 0.171286280 0.750100780 0.720458740 N6 N -0.452002650 0.886303680 1.028879200 #END data_T2_01411 loop_ _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 14.4531 _cell_length_b 7.7659 _cell_length_c 20.5231 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.769482910 0.590770680 0.481448230 C2 C 0.790683440 0.605610600 0.554255670 C3 C 0.759558520 0.494517090 0.602744590 C4 C 0.786619430 0.530213510 0.666378720 C5 C 0.811143100 0.532024910 0.777216470 C6 C 0.725392840 0.761971580 0.461582010 C7 C 0.639346620 0.782391840 0.432134710 C8 C 0.611481730 0.949628700 0.417809610 C9 C 0.534646650 1.194189470 0.384764800 C10 C 0.863187670 0.583321300 0.446912100 C11 C 0.893019380 0.453490900 0.405151640 C12 C 0.981062030 0.470432830 0.378515380 C13 C 1.118146800 0.437606460 0.322752540 C14 C 0.873022260 0.851945540 0.508367450 C15 C 0.847019360 0.747716130 0.568902300 C16 C 0.874153250 0.783578550 0.632538000 C17 C 0.843086360 0.672649320 0.681059450 C18 C 0.781729010 0.904078130 0.476228800 C19 C 0.753942570 1.071456240 0.461928550 C20 C 0.667948530 1.092065120 0.432490400 C21 C 0.919524000 0.725427770 0.461558920 C22 C 1.007614510 0.742553950 0.434945270 C23 C 1.037528880 0.612868320 0.393196040 H1 H 0.725723620 0.480390700 0.470073710 H2 H 0.716056960 0.384761170 0.591428390 H3 H 0.595841650 0.672637340 0.420823040 H4 H 0.849510140 0.343738390 0.393845120 H5 H 0.730110260 0.341460620 0.732071100 H6 H 0.476981460 0.947672090 0.372774550 H7 H 1.011176840 0.255007890 0.316018440 H8 H 0.916780020 0.962324490 0.519746340 H9 H 0.917669210 0.893320820 0.643845690 H10 H 0.797455140 1.181199980 0.473240680 H11 H 1.051122680 0.852300330 0.446262320 H12 H 0.893887310 0.754582810 0.774651340 H13 H 0.640759020 1.360794970 0.415353310 H14 H 1.174953210 0.668132270 0.358597590 O1 O 0.809094680 0.493696210 0.834371120 O2 O 0.476631990 1.289913060 0.362451820 O3 O 1.178264530 0.380135290 0.287914000 N1 N 0.768501100 0.447966720 0.725190990 N2 N 0.531722130 1.015010540 0.389118610 N3 N 1.031386540 0.367132970 0.336014050 N4 N 0.856707010 0.670462870 0.748123420 N5 N 0.619927740 1.237507010 0.412051410 N6 N 1.119592490 0.589629340 0.358946830 #END data_T2_01412 loop_ _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 18.9573 _cell_length_b 23.4125 _cell_length_c 15.5474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325147080 0.500031800 0.310003500 C2 C 0.347608490 0.552257510 0.257610660 C3 C 0.391274910 0.596165060 0.286014080 C4 C 0.405523650 0.640087810 0.228307850 C5 C 0.444655200 0.721155180 0.159404930 C6 C 0.244455420 0.500036990 0.310007920 C7 C 0.201361940 0.500032390 0.382481780 C8 C 0.128833220 0.500026640 0.368853250 C9 C 0.007819630 0.500015060 0.381296720 C10 C 0.347587780 0.447796330 0.257618970 C11 C 0.391235260 0.403878320 0.286029780 C12 C 0.405473280 0.359951880 0.228326020 C13 C 0.444598630 0.278882650 0.159422720 C14 C 0.272801900 0.500033550 0.156796710 C15 C 0.319127390 0.552258350 0.174250710 C16 C 0.333340640 0.596166910 0.116448790 C17 C 0.376976390 0.640088660 0.144754070 C18 C 0.215974080 0.500037900 0.226647460 C19 C 0.143427150 0.500034340 0.212914670 C20 C 0.100285730 0.500027610 0.285299390 C21 C 0.319106530 0.447797210 0.174258390 C22 C 0.333300660 0.403880280 0.116463690 C23 C 0.376926100 0.359952680 0.144772410 H1 H 0.347270120 0.500033030 0.374752480 H2 H 0.413274430 0.596158840 0.350391980 H3 H 0.223361170 0.500030680 0.446859860 H4 H 0.413233940 0.403881860 0.350408200 H5 H 0.473745630 0.702468470 0.286827040 H6 H 0.073821860 0.500008140 0.489969440 H7 H 0.473702430 0.297573570 0.286838840 H8 H 0.250679990 0.500036140 0.092047140 H9 H 0.311348110 0.596162300 0.052067310 H10 H 0.121434280 0.500034160 0.148533360 H11 H 0.311306860 0.403885200 0.052082790 H12 H 0.390946880 0.702471090 0.044486920 H13 H -0.008977390 0.500009460 0.247629450 H14 H 0.390902370 0.297575550 0.044499190 O1 O 0.474147440 0.765922940 0.144424890 O2 O -0.051125700 0.499997690 0.411238740 O3 O 0.474097150 0.234118460 0.144437240 N1 N 0.446028650 0.689383360 0.235291150 N2 N 0.071945440 0.500013150 0.425307660 N3 N 0.445968030 0.310650880 0.235312470 N4 N 0.401435560 0.689384640 0.104773440 N5 N 0.027352250 0.500014830 0.294789920 N6 N 0.401374960 0.310652430 0.104794520 #END data_T2_01413 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 19.5748 _cell_length_b 15.5499 _cell_length_c 7.694 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029311960 0.192615100 0.257158990 C2 C -0.047166590 0.192992820 0.216322760 C3 C -0.098297460 0.156288770 0.317792180 C4 C -0.165107470 0.163590460 0.257924750 C5 C -0.281570530 0.157836580 0.217855210 C6 C 0.064368840 0.151549200 0.100045740 C7 C 0.107039240 0.079979160 0.103713390 C8 C 0.134055990 0.052415640 -0.053974590 C9 C 0.190757800 -0.017673280 -0.274561960 C10 C 0.051676280 0.286869580 0.258821010 C11 C 0.083648170 0.329091200 0.396018310 C12 C 0.099958100 0.415347360 0.371898380 C13 C 0.136895670 0.555324040 0.397825820 C14 C 0.001441690 0.270930520 -0.029892050 C15 C -0.062330700 0.235604390 0.060138010 C16 C -0.129143480 0.242966330 0.000091630 C17 C -0.180306880 0.206301140 0.101376960 C18 C 0.049204600 0.194160920 -0.056140130 C19 C 0.076192760 0.166657600 -0.213990430 C20 C 0.118856540 0.095126160 -0.210522980 C21 C 0.036511980 0.329481450 0.102635170 C22 C 0.052801940 0.415769020 0.078316060 C23 C 0.084758760 0.458057980 0.215350960 H1 H 0.041088460 0.159515630 0.378474390 H2 H -0.086582830 0.123387360 0.438421710 H3 H 0.118749770 0.047073430 0.224340710 H4 H 0.095354110 0.296180240 0.516642820 H5 H -0.234436290 0.102146480 0.436076480 H6 H 0.197987000 -0.058527640 -0.014729730 H7 H 0.148658990 0.466048660 0.600848620 H8 H -0.010339100 0.304027520 -0.151207480 H9 H -0.140852070 0.275883470 -0.120524190 H10 H 0.064480170 0.199570490 -0.334608480 H11 H 0.041085060 0.448676580 -0.042305380 H12 H -0.278520920 0.226024720 -0.017976240 H13 H 0.153903860 0.065351430 -0.468782780 H14 H 0.104575690 0.589926500 0.146794150 O1 O -0.341688500 0.142866210 0.238953010 O2 O 0.226277300 -0.068161990 -0.353148060 O3 O 0.161479690 0.620834730 0.455379790 N1 N -0.227038540 0.135108380 0.325161880 N2 N 0.177436280 -0.015191490 -0.096519670 N3 N 0.131315100 0.475479580 0.479260270 N4 N -0.250781190 0.201825930 0.080621680 N5 N 0.153693300 0.051525690 -0.341060230 N6 N 0.107572100 0.542197050 0.234719740 #END data_T2_01414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2848 _cell_length_b 28.2319 _cell_length_c 13.2885 _cell_angle_alpha 90.0 _cell_angle_beta 128.2227 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331608230 0.096076140 0.724712900 C2 C 0.495869300 0.060172830 0.757096510 C3 C 0.548391950 0.019250730 0.829786020 C4 C 0.702619210 -0.008937560 0.848445350 C5 C 0.942897360 -0.066519310 0.906499260 C6 C 0.440142730 0.144048030 0.772743710 C7 C 0.445823080 0.173668050 0.858610070 C8 C 0.553177430 0.216038890 0.890434790 C9 C 0.706920480 0.288675860 0.972769400 C10 C 0.182485920 0.099507570 0.578515990 C11 C -0.028466260 0.091656990 0.501065480 C12 C -0.137792160 0.096543980 0.369535410 C13 C -0.383948910 0.099998440 0.150383930 C14 C 0.512492660 0.118744770 0.628541870 C15 C 0.594288390 0.072506920 0.704769590 C16 C 0.748589840 0.044339780 0.723346260 C17 C 0.801267080 0.003425160 0.795996750 C18 C 0.538562730 0.156382200 0.720416650 C19 C 0.646023280 0.198757280 0.752169290 C20 C 0.651825980 0.228401700 0.837986430 C21 C 0.280905810 0.111841690 0.526188730 C22 C 0.171733040 0.116746180 0.394625470 C23 C -0.039144640 0.108906690 0.317086830 H1 H 0.255167000 0.086494670 0.765360130 H2 H 0.472362070 0.009725030 0.870185630 H3 H 0.369807010 0.164140830 0.899017690 H4 H -0.104466070 0.082128150 0.541482700 H5 H 0.755823280 -0.069751150 0.963134120 H6 H 0.539767490 0.255432980 1.023794080 H7 H -0.458896000 0.082688370 0.270911270 H8 H 0.588944240 0.128324090 0.587900020 H9 H 0.824580400 0.053865210 0.682921030 H10 H 0.722027420 0.208281250 0.711751940 H11 H 0.247753450 0.126268790 0.354217740 H12 H 1.041942930 -0.033894240 0.811012020 H13 H 0.825883880 0.291290690 0.871670180 H14 H -0.172776810 0.118546320 0.118789240 O1 O 1.048348270 -0.101731440 0.953040150 O2 O 0.764552130 0.325378860 1.032700650 O3 O -0.547116990 0.098484460 0.043841670 N1 N 0.791005190 -0.051189920 0.914426790 N2 N 0.588934950 0.252979680 0.971181600 N3 N -0.345204820 0.091412250 0.266952710 N4 N 0.945100960 -0.031878340 0.832497780 N5 N 0.743032020 0.272291170 0.889253280 N6 N -0.191108100 0.110723700 0.185023960 #END data_T2_01415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.5639 _cell_length_b 7.1389 _cell_length_c 31.2132 _cell_angle_alpha 90.0 _cell_angle_beta 119.2724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339259540 0.941281940 0.874902290 C2 C 0.320124970 0.999538640 0.900360010 C3 C 0.307963250 0.879362560 0.922464950 C4 C 0.291137270 0.960185570 0.943759300 C5 C 0.262112380 1.021592490 0.983406860 C6 C 0.320892780 1.019912750 0.822716320 C7 C 0.309372250 0.916868050 0.779516710 C8 C 0.293191270 1.014832770 0.735493650 C9 C 0.265361650 1.107874360 0.654599500 C10 C 0.371097870 1.048964790 0.900646960 C11 C 0.401791180 0.970344320 0.922992100 C12 C 0.427833750 1.092735990 0.944533040 C13 C 0.477931310 1.230859640 0.984645600 C14 C 0.330972050 1.298917610 0.873456880 C15 C 0.315615780 1.194128630 0.899573530 C16 C 0.298790910 1.275184430 0.920865220 C17 C 0.286617620 1.155227940 0.942971030 C18 C 0.316383510 1.214503950 0.821929800 C19 C 0.300199790 1.312694030 0.777917020 C20 C 0.288671510 1.209875490 0.734705260 C21 C 0.366588640 1.243556140 0.899860520 C22 C 0.392618730 1.366168060 0.921392310 C23 C 0.423314130 1.287777950 0.943744800 H1 H 0.342761230 0.790134650 0.875513580 H2 H 0.311449240 0.729081830 0.923074870 H3 H 0.312855980 0.766585170 0.780126410 H4 H 0.405272220 0.820058790 0.923601340 H5 H 0.274836170 0.747065400 0.975321110 H6 H 0.277813880 0.826059370 0.674297390 H7 H 0.472417710 0.938647430 0.976461680 H8 H 0.327468760 1.450063120 0.872846430 H9 H 0.295311870 1.425470580 0.920260580 H10 H 0.296718520 1.462978070 0.777312140 H11 H 0.389134750 1.516449800 0.920786720 H12 H 0.261727230 1.312767930 0.973034810 H13 H 0.264705450 1.391762760 0.672010730 H14 H 0.459308780 1.504350640 0.974174430 O1 O 0.247331920 1.001649210 1.005519320 O2 O 0.251246420 1.105406130 0.610144820 O3 O 0.506844630 1.253280430 1.007022210 N1 N 0.276133680 0.883410650 0.968335020 N2 N 0.278914880 0.957296790 0.686761540 N3 N 0.460943590 1.062612710 0.969386630 N4 N 0.269073630 1.188082510 0.967103710 N5 N 0.271854620 1.261968600 0.685530160 N6 N 0.453883410 1.367284850 0.968155380 #END data_T2_01416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.1317 _cell_length_b 9.6718 _cell_length_c 29.9123 _cell_angle_alpha 90.0 _cell_angle_beta 21.8041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384174330 0.496614580 0.574585360 C2 C 0.297774910 0.602611930 0.640464090 C3 C 0.326302120 0.745491180 0.626733620 C4 C 0.234512790 0.824543130 0.695173410 C5 C 0.117697790 0.998316670 0.785594440 C6 C 0.630049750 0.398427860 0.510896140 C7 C 0.938066750 0.369589480 0.388185630 C8 C 1.125804040 0.276874870 0.347627630 C9 C 1.524830960 0.133640390 0.236896880 C10 C 0.078243530 0.411105500 0.672385910 C11 C -0.077794250 0.392974330 0.685491930 C12 C -0.354235280 0.310980910 0.780787960 C13 C -0.811901350 0.187540160 0.920792260 C14 C 0.170068680 0.383000200 0.720786930 C15 C 0.181279690 0.540793980 0.720012510 C16 C 0.089335290 0.619745590 0.788545750 C17 C 0.117746530 0.762581540 0.774906830 C18 C 0.513554210 0.336609590 0.590444950 C19 C 0.701097320 0.243842840 0.549999550 C20 C 1.009038490 0.214913160 0.427360960 C21 C -0.038252610 0.349287260 0.751934940 C22 C -0.314761690 0.267228270 0.847304720 C23 C -0.471001400 0.249019380 0.860521230 H1 H 0.474662750 0.544635300 0.512796900 H2 H 0.416246370 0.793227000 0.565304110 H3 H 1.028021730 0.417333280 0.326754330 H4 H 0.012174340 0.440727160 0.624058140 H5 H 0.300498070 1.040979590 0.658313150 H6 H 1.588718250 0.249355640 0.155981340 H7 H -0.550575360 0.298732990 0.782097320 H8 H 0.079583410 0.334987690 0.782575820 H9 H -0.000661650 0.571997260 0.849988440 H10 H 0.611111020 0.196102280 0.611440430 H11 H -0.404733440 0.219496060 0.908742820 H12 H -0.038171330 0.861265890 0.889572580 H13 H 1.250048010 0.069638990 0.387240600 H14 H -0.889240940 0.119016680 1.013355360 O1 O 0.085428900 1.111388720 0.813512490 O2 O 1.777404700 0.071630460 0.153735580 O3 O -1.032430870 0.136500380 0.976104320 N1 N 0.231766660 0.966472750 0.703516610 N2 N 1.436767640 0.226013950 0.233639890 N3 N -0.564227710 0.272165390 0.819273910 N4 N 0.049368290 0.869683700 0.828066640 N5 N 1.254370300 0.129225470 0.358189740 N6 N -0.746626150 0.175376810 0.943824150 #END data_T2_01417 loop_ _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 17.1144 _cell_length_b 17.7 _cell_length_c 18.1797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845682610 0.862681220 0.633223490 C2 C 0.773724000 0.860995900 0.583341580 C3 C 0.714112010 0.914462180 0.582036900 C4 C 0.653426870 0.902733190 0.532421040 C5 C 0.541881010 0.909543410 0.461950980 C6 C 0.845434430 0.787922340 0.675438560 C7 C 0.846123690 0.779928170 0.751595000 C8 C 0.845762170 0.706725450 0.779454610 C9 C 0.845555800 0.600088730 0.851964780 C10 C 0.916615180 0.859803310 0.582105790 C11 C 0.977138720 0.912265690 0.579763220 C12 C 1.036621380 0.899537950 0.529101240 C13 C 1.146860140 0.904515300 0.456689700 C14 C 0.843807810 0.746680410 0.547270280 C15 C 0.772704080 0.797879720 0.536574390 C16 C 0.712037160 0.786075530 0.486906120 C17 C 0.652404580 0.839470300 0.485545060 C18 C 0.844414410 0.724805710 0.628671120 C19 C 0.844048690 0.651540220 0.656463160 C20 C 0.844739730 0.643462320 0.732578700 C21 C 0.915595190 0.796686700 0.535338210 C22 C 0.975063690 0.783878360 0.484632040 C23 C 1.035599140 0.836275220 0.482225360 H1 H 0.846472230 0.911706690 0.669549100 H2 H 0.714907320 0.963209630 0.618152550 H3 H 0.846912830 0.828675460 0.787710970 H4 H 0.977920680 0.961012680 0.615879800 H5 H 0.568956440 0.992427380 0.540770740 H6 H 0.846979680 0.709121020 0.897829060 H7 H 1.122807140 0.987830200 0.535946270 H8 H 0.843012930 0.697655780 0.510943680 H9 H 0.711256650 0.737332870 0.450784070 H10 H 0.843262120 0.602797370 0.620341440 H11 H 0.974270150 0.735134900 0.448511160 H12 H 0.565991130 0.808939150 0.404811290 H13 H 0.844016130 0.525632360 0.761869960 H14 H 1.119842690 0.804340950 0.399987840 O1 O 0.480564090 0.930772230 0.435978140 O2 O 0.845738790 0.558668110 0.904950200 O3 O 1.208012810 0.924738690 0.429635810 N1 N 0.586195360 0.943893410 0.516989060 N2 N 0.846242960 0.678892570 0.850976530 N3 N 1.104258870 0.939579080 0.512494500 N4 N 0.584598500 0.845071730 0.443765020 N5 N 0.844645580 0.580070780 0.777752530 N6 N 1.102661630 0.840757320 0.439270290 #END data_T2_01418 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 7.0494 _cell_length_b 12.5193 _cell_length_c 44.7152 _cell_angle_alpha 90.0 _cell_angle_beta 86.4469 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809252610 0.597912660 0.403886830 C2 C 0.761559950 0.700968610 0.421128980 C3 C 0.887640460 0.761563320 0.436849590 C4 C 0.816280790 0.853166210 0.451115890 C5 C 0.770773190 1.008685290 0.478087420 C6 C 0.671681030 0.513100150 0.416972800 C7 C 0.722167240 0.415690010 0.429202180 C8 C 0.575194600 0.349251310 0.439972930 C9 C 0.390148870 0.213099580 0.460488820 C10 C 0.754289090 0.617383960 0.371777650 C11 C 0.874254750 0.607703110 0.346006490 C12 C 0.796784140 0.629023730 0.318768170 C13 C 0.740012810 0.654845950 0.269135190 C14 C 0.457955510 0.653057100 0.401288230 C15 C 0.570418800 0.730972620 0.419715040 C16 C 0.498833980 0.822595700 0.433973460 C17 C 0.624695320 0.883240050 0.449698650 C18 C 0.480538600 0.543104330 0.415558880 C19 C 0.333356750 0.476723210 0.426326080 C20 C 0.383608590 0.379325060 0.438555750 C21 C 0.563146620 0.647388290 0.370363710 C22 C 0.485446320 0.668735780 0.343130420 C23 C 0.605199100 0.659097490 0.317350910 H1 H 0.957720770 0.574609550 0.404985880 H2 H 1.035262800 0.738391220 0.437938300 H3 H 0.869789670 0.392521110 0.430293080 H4 H 1.021877190 0.584537570 0.347099970 H5 H 1.037021360 0.932692650 0.473762470 H6 H 0.688558820 0.204327520 0.457648000 H7 H 1.008867600 0.608769500 0.282467630 H8 H 0.309488580 0.676364880 0.400190740 H9 H 0.351216720 0.845769020 0.432878260 H10 H 0.185739530 0.499899610 0.425233000 H11 H 0.337828550 0.691915020 0.342039950 H12 H 0.481345150 1.019919190 0.469651950 H13 H 0.132881840 0.291552390 0.453536980 H14 H 0.453189880 0.695993820 0.278357070 O1 O 0.798542270 1.086264340 0.493373240 O2 O 0.340859280 0.129599790 0.472204610 O3 O 0.761569640 0.660820280 0.242118010 N1 N 0.900707530 0.930149730 0.468344730 N2 N 0.574760810 0.248853790 0.453275470 N3 N 0.874356050 0.627128340 0.289414500 N4 N 0.601435650 0.977127460 0.466130860 N5 N 0.275488740 0.295831750 0.451061790 N6 N 0.575083840 0.674106490 0.287200730 #END data_T2_01419 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 16.7603 _cell_length_b 8.497 _cell_length_c 21.1164 _cell_angle_alpha 90.0 _cell_angle_beta 119.9536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791607530 0.225647590 0.371027630 C2 C 0.744874530 0.296790050 0.410776470 C3 C 0.758225980 0.249751940 0.478529380 C4 C 0.709034170 0.329720590 0.505516560 C5 C 0.645535240 0.421839680 0.573119420 C6 C 0.713939890 0.172721680 0.296186780 C7 C 0.701264340 0.021326010 0.267565610 C8 C 0.626046380 -0.003076550 0.198155090 C9 C 0.514527290 -0.103568860 0.087853940 C10 C 0.839934260 0.361982190 0.356510250 C11 C 0.933205720 0.369752540 0.378637570 C12 C 0.963961360 0.504558160 0.359993750 C13 C 1.048026530 0.697902990 0.343390720 C14 C 0.680348330 0.451631210 0.298479230 C15 C 0.684338380 0.419748010 0.371302730 C16 C 0.635087300 0.499864810 0.398234650 C17 C 0.648357310 0.452964450 0.465951100 C18 C 0.653403220 0.295680280 0.256712770 C19 C 0.578124340 0.271441560 0.187270170 C20 C 0.565369170 0.120167270 0.158589450 C21 C 0.779397660 0.484941050 0.317036280 C22 C 0.810066270 0.619866440 0.298342450 C23 C 0.903284670 0.627801800 0.320428350 H1 H 0.838627280 0.130140530 0.401690060 H2 H 0.804986180 0.154799010 0.509015230 H3 H 0.748020220 -0.073630180 0.298053560 H4 H 0.979956420 0.274792100 0.409127780 H5 H 0.741172910 0.236082470 0.610356110 H6 H 0.621240520 -0.244926270 0.166091510 H7 H 1.109655060 0.488828220 0.400049670 H8 H 0.633325970 0.547137610 0.267819760 H9 H 0.588342260 0.594835110 0.367749100 H10 H 0.531375030 0.366408620 0.156786640 H11 H 0.763311590 0.714829030 0.267860790 H12 H 0.565185030 0.593539950 0.495600110 H13 H 0.445253370 0.112531460 0.051334390 H14 H 0.933666670 0.846284450 0.285292200 O1 O 0.627223060 0.438681580 0.621376670 O2 O 0.469706330 -0.193086580 0.037861080 O3 O 1.111206600 0.770657110 0.345157620 N1 N 0.705927660 0.313639900 0.569780090 N2 N 0.593736830 -0.136294160 0.154225430 N3 N 1.050584870 0.550023680 0.373045530 N4 N 0.611145580 0.506156760 0.507975640 N5 N 0.498954290 0.056222430 0.092421080 N6 N 0.955802450 0.742540770 0.311241220 #END data_T2_01420 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 12.504 _cell_length_b 7.3519 _cell_length_c 53.9807 _cell_angle_alpha 90.0 _cell_angle_beta 150.577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281272520 0.169128560 0.373498770 C2 C 0.251983110 0.110033840 0.394554670 C3 C 0.302444040 0.213447450 0.425554150 C4 C 0.263627590 0.134963670 0.440753350 C5 C 0.231009720 0.069515450 0.475714160 C6 C 0.425772700 0.024911150 0.390534940 C7 C 0.622422370 0.056726440 0.418160660 C8 C 0.729807600 -0.093369740 0.429979380 C9 C 0.966985170 -0.290968890 0.458694510 C10 C 0.057384140 0.151135480 0.316163700 C11 C -0.055760270 0.289103130 0.281256530 C12 C -0.258248910 0.245189950 0.230528340 C13 C -0.592976620 0.243562980 0.143807850 C14 C 0.122391590 -0.154503420 0.345368890 C15 C 0.165535690 -0.066054650 0.379249080 C16 C 0.126598560 -0.144739950 0.394420650 C17 C 0.176979080 -0.041534130 0.425412180 C18 C 0.339325040 -0.151178550 0.375229340 C19 C 0.446575030 -0.301464680 0.387026880 C20 C 0.643159550 -0.269868130 0.414638310 C21 C -0.029063900 -0.024954240 0.300858030 C22 C -0.231606200 -0.069086150 0.250122990 C23 C -0.344897330 0.068692560 0.215187170 H1 H 0.348421990 0.305903890 0.385388500 H2 H 0.369188970 0.349447690 0.437369470 H3 H 0.689176460 0.192724620 0.429979460 H4 H 0.011005200 0.425098770 0.293079470 H5 H 0.354198230 0.320218550 0.488135470 H6 H 1.027973720 -0.009802950 0.472549350 H7 H -0.400173640 0.479565480 0.184276480 H8 H 0.055246250 -0.291279080 0.333481640 H9 H 0.059815110 -0.280728780 0.382594840 H10 H 0.379800630 -0.437455590 0.375204480 H11 H -0.298368750 -0.205080100 0.238304730 H12 H 0.102882520 -0.191697330 0.443639920 H13 H 0.776656740 -0.521719070 0.428052970 H14 H -0.651487410 -0.032351820 0.139780860 O1 O 0.236921520 0.082106770 0.499256500 O2 O 1.121867110 -0.351351820 0.478779780 O3 O -0.753916130 0.291405920 0.100154290 N1 N 0.294471030 0.198438570 0.470986020 N2 N 0.924726920 -0.110262540 0.456413280 N3 N -0.411103730 0.347468550 0.186767880 N4 N 0.159119010 -0.077265160 0.447021840 N5 N 0.789375760 -0.385966620 0.432449390 N6 N -0.546455650 0.071764430 0.162803850 #END data_T2_01421 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 26.3226 _cell_length_b 26.3226 _cell_length_c 15.5092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121560840 0.033403220 0.757176720 C2 C 0.112624750 0.017306240 0.663627080 C3 C 0.145017350 0.026703300 0.594518320 C4 C 0.130001890 0.008837830 0.514036760 C5 C 0.122983050 -0.012223000 0.370455150 C6 C 0.075257990 0.064996090 0.783200580 C7 C 0.076221660 0.114507160 0.814649360 C8 C 0.029770820 0.136760710 0.834755790 C9 C -0.035259650 0.189736170 0.876821280 C10 C 0.119120340 -0.015272870 0.810895940 C11 C 0.156973380 -0.033265840 0.865603840 C12 C 0.147422800 -0.078534170 0.908968390 C13 C 0.150496090 -0.150177910 0.993954620 C14 C 0.037210850 -0.015108350 0.736979410 C15 C 0.066729840 -0.009088990 0.652637870 C16 C 0.051661000 -0.026988090 0.572164580 C17 C 0.084000310 -0.017618780 0.503021970 C18 C 0.029362750 0.038600780 0.772211230 C19 C -0.017135630 0.060815170 0.792295210 C20 C -0.016230950 0.110304180 0.823740910 C21 C 0.073225120 -0.041668290 0.799906570 C22 C 0.063616530 -0.086957430 0.843249870 C23 C 0.101421310 -0.104990740 0.897953700 H1 H 0.157209490 0.053905760 0.765709580 H2 H 0.180464030 0.047084740 0.603011730 H3 H 0.111667970 0.134890180 0.823136550 H4 H 0.192419150 -0.012880800 0.874083910 H5 H 0.186011270 0.027949440 0.418253880 H6 H 0.041140200 0.212841530 0.881841670 H7 H 0.211202460 -0.098351940 0.989055870 H8 H 0.001562410 -0.035610420 0.728440640 H9 H 0.016217720 -0.047377250 0.563683310 H10 H -0.052579310 0.040427610 0.783807860 H11 H 0.028172160 -0.107342860 0.834755710 H12 H 0.052587820 -0.048785490 0.386306290 H13 H -0.092283420 0.136106470 0.849896120 H14 H 0.077778450 -0.175086320 0.957109720 O1 O 0.131808840 -0.016548510 0.294206040 O2 O -0.058469220 0.226292620 0.903107660 O3 O 0.164898490 -0.182441510 1.043916430 N1 N 0.152651370 0.011505930 0.433168000 N2 N 0.017140390 0.184454050 0.866789780 N3 N 0.176206860 -0.106621880 0.967096460 N4 N 0.080793190 -0.029821440 0.415962080 N5 N -0.054717880 0.143126820 0.849583340 N6 N 0.104348600 -0.147949290 0.949890080 #END data_T2_01422 loop_ _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 23.4076 _cell_length_b 20.6259 _cell_length_c 13.3311 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.839721320 0.627858400 0.640765070 C2 C 0.782694410 0.659416340 0.613269150 C3 C 0.735615880 0.665855910 0.676251580 C4 C 0.687489200 0.696196700 0.636938110 C5 C 0.599115600 0.741747910 0.609037170 C6 C 0.849580450 0.574176200 0.563508480 C7 C 0.858749090 0.508920180 0.584637710 C8 C 0.866888200 0.467553130 0.503461700 C9 C 0.882361670 0.380770450 0.398307500 C10 C 0.885636010 0.679071300 0.621055830 C11 C 0.925105670 0.702034500 0.690583780 C12 C 0.963549180 0.748911340 0.657821210 C13 C 1.034949710 0.824993400 0.642019560 C14 C 0.837881950 0.670385030 0.458756670 C15 C 0.781693730 0.682555120 0.514238190 C16 C 0.733580210 0.712923290 0.474809430 C17 C 0.686486180 0.719389320 0.537676940 C18 C 0.848579690 0.597315050 0.464476840 C19 C 0.856713280 0.555988120 0.383193490 C20 C 0.865885110 0.490745610 0.404200220 C21 C 0.884635250 0.702210260 0.522024170 C22 C 0.923069860 0.749102030 0.489140600 C23 C 0.962546190 0.772103910 0.558560270 H1 H 0.840496660 0.609885680 0.717686840 H2 H 0.736393720 0.647989760 0.752736190 H3 H 0.859522510 0.491052920 0.661121840 H4 H 0.925874000 0.684165700 0.767067280 H5 H 0.620824130 0.700288100 0.747977910 H6 H 0.880142480 0.369813700 0.555055050 H7 H 1.019823430 0.776506270 0.778177240 H8 H 0.837102690 0.688358060 0.381835210 H9 H 0.732812010 0.730797910 0.398329250 H10 H 0.855940770 0.573861610 0.306712820 H11 H 0.922292460 0.766973750 0.412659020 H12 H 0.617914780 0.767556080 0.460079910 H13 H 0.877234490 0.437081520 0.267156750 H14 H 1.016914900 0.843773270 0.490278420 O1 O 0.550589780 0.760499110 0.621036990 O2 O 0.891194160 0.326444470 0.367646110 O3 O 1.074649820 0.860612860 0.660705400 N1 N 0.634336120 0.710332750 0.678051620 N2 N 0.876890660 0.401209990 0.497593450 N3 N 1.007556990 0.781607420 0.706289080 N4 N 0.632769360 0.746561470 0.522997710 N5 N 0.875323530 0.437438600 0.342539410 N6 N 1.005989940 0.817836240 0.551234990 #END data_T2_01423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.5835 _cell_length_b 27.9923 _cell_length_c 12.5436 _cell_angle_alpha 90.0 _cell_angle_beta 34.054 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081903750 0.116211200 0.792660520 C2 C 0.149587880 0.125299620 0.732879610 C3 C 0.166645310 0.098749310 0.789295960 C4 C 0.231086560 0.112816810 0.718903860 C5 C 0.329325830 0.121051950 0.644383540 C6 C 0.035156440 0.162732480 0.882587500 C7 C -0.044029400 0.167667470 1.064931670 C8 C -0.075851850 0.213226030 1.120480920 C9 C -0.155269090 0.279574810 1.278373550 C10 C 0.118616230 0.110017040 0.608189580 C11 C 0.109633100 0.070618660 0.559775470 C12 C 0.148035250 0.071831280 0.384506430 C13 C 0.198227640 0.056334660 0.116398380 C14 C 0.166198940 0.188477910 0.567017670 C15 C 0.195452920 0.164620010 0.610107020 C16 C 0.259941010 0.178732180 0.539560170 C17 C 0.277058280 0.152228570 0.595845750 C18 C 0.081021730 0.202053150 0.759814350 C19 C 0.049267390 0.247651160 0.815193230 C20 C -0.029880150 0.252637980 0.997423030 C21 C 0.164481660 0.149337690 0.485416090 C22 C 0.202929230 0.150601980 0.310038760 C23 C 0.194006850 0.111242960 0.261448510 H1 H 0.046279490 0.085669400 0.888024390 H2 H 0.131224900 0.068379570 0.884100770 H3 H -0.079448740 0.137298520 1.159742480 H4 H 0.074214710 0.040250700 0.654593820 H5 H 0.245312590 0.066540490 0.825835990 H6 H -0.198336790 0.211667530 1.406247760 H7 H 0.125302220 0.007288900 0.342454320 H8 H 0.201825420 0.219019760 0.471656020 H9 H 0.295364920 0.209097290 0.444728070 H10 H 0.084692300 0.278017060 0.720367060 H11 H 0.238354820 0.180969040 0.215220460 H12 H 0.378649380 0.180850770 0.468917410 H13 H -0.065000780 0.325977880 1.049328450 H14 H 0.258637720 0.121599740 -0.014462690 O1 O 0.370883380 0.114717380 0.637208850 O2 O -0.211822460 0.305331050 1.399532170 O3 O 0.213263250 0.036891230 0.002303840 N1 N 0.263934130 0.094762240 0.745573660 N2 N -0.151046840 0.230513360 1.288492740 N3 N 0.151658870 0.039348040 0.293467430 N4 N 0.335745650 0.156326590 0.553346940 N5 N -0.079235270 0.292077820 1.096266540 N6 N 0.223470660 0.100912470 0.101240600 #END data_T2_01424 loop_ _symmetry_equiv_pos_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 18.8898 _cell_length_b 20.6046 _cell_length_c 7.0124 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060403660 0.772766260 0.902435070 C2 C 0.002094870 0.745108340 1.030140850 C3 C -0.059749980 0.715076930 0.968090730 C4 C -0.106376660 0.693070570 1.107377610 C5 C -0.199087060 0.648961880 1.276546320 C6 C 0.068722420 0.844013170 0.959509340 C7 C 0.062905130 0.897169150 0.838058210 C8 C 0.072326640 0.958366210 0.917930730 C9 C 0.083063600 1.067806830 0.977440530 C10 C 0.128937840 0.738936660 0.962611790 C11 C 0.173736090 0.703717840 0.843786940 C12 C 0.233781070 0.676514390 0.926288350 C13 C 0.337945760 0.622800840 0.990653130 C14 C 0.087511150 0.787047400 1.260642300 C15 C 0.016844220 0.752878750 1.225041670 C16 C -0.029748010 0.730882900 1.364545100 C17 C -0.091593020 0.700858970 1.302731570 C18 C 0.083471770 0.851783690 1.154411450 C19 C 0.092907300 0.912975210 1.234516830 C20 C 0.087110180 0.966154820 1.113285120 C21 C 0.143687230 0.746707060 1.157514060 C22 C 0.203738060 0.719523970 1.240243300 C23 C 0.248564730 0.684302770 1.121641870 H1 H 0.048944890 0.766730220 0.751048630 H2 H -0.071134370 0.709072160 0.817564750 H3 H 0.051515270 0.891164930 0.687535040 H4 H 0.162339870 0.697714500 0.693266810 H5 H -0.197453350 0.648730830 0.976764980 H6 H 0.060863540 1.032183760 0.702928940 H7 H 0.294193130 0.624772190 0.715036730 H8 H 0.098965230 0.793082540 1.412031620 H9 H -0.018350700 0.736880140 1.515066580 H10 H 0.104299250 0.918973020 1.385041060 H11 H 0.215123870 0.725522980 1.390770650 H12 H -0.154574960 0.671320470 1.543371440 H13 H 0.103743520 1.054773810 1.269534670 H14 H 0.337072350 0.647363040 1.281642740 O1 O -0.254366700 0.622452970 1.316026580 O2 O 0.084923960 1.126092330 0.956356910 O3 O 0.391380430 0.590978430 0.972264700 N1 N -0.171402540 0.661684760 1.095951210 N2 N 0.070213330 1.020361870 0.839814430 N3 N 0.288476670 0.639294200 0.851127370 N4 N -0.148309280 0.673850870 1.401109770 N5 N 0.093306140 1.032528100 1.144973340 N6 N 0.311569630 0.651460270 1.156286540 #END data_T2_01425 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 23.4585 _cell_length_b 12.8798 _cell_length_c 12.4159 _cell_angle_alpha 90.0 _cell_angle_beta 64.4008 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703841290 0.693541040 0.703589480 C2 C 0.765796650 0.754355810 0.660401470 C3 C 0.825855030 0.715625720 0.589492640 C4 C 0.876469280 0.783690150 0.559643860 C5 C 0.974012570 0.862679330 0.486644900 C6 C 0.672689750 0.702094470 0.839850150 C7 C 0.654447270 0.619408230 0.919871930 C8 C 0.626737420 0.643509600 1.040984110 C9 C 0.579725680 0.641363470 1.246579210 C10 C 0.661525010 0.754113410 0.660469230 C11 C 0.633916550 0.715179180 0.589620030 C12 C 0.596843690 0.783044480 0.559816490 C13 C 0.532554850 0.861670660 0.486877620 C14 C 0.687011080 0.883550970 0.776652260 C15 C 0.756639190 0.857740410 0.700155050 C16 C 0.807227690 0.925923770 0.670356600 C17 C 0.867290540 0.887315100 0.599489780 C18 C 0.663532290 0.805479680 0.879604100 C19 C 0.635819880 0.829708530 1.000736590 C20 C 0.617558720 0.747134690 1.080830400 C21 C 0.652367530 0.857498760 0.700223030 C22 C 0.615289210 0.925478220 0.670484500 C23 C 0.587664940 0.886669230 0.599662300 H1 H 0.710956400 0.613238070 0.672710190 H2 H 0.832923180 0.635782590 0.558784820 H3 H 0.661519820 0.539564960 0.889164590 H4 H 0.640994100 0.635335570 0.558913680 H5 H 0.963782860 0.706138230 0.450277020 H6 H 0.602806340 0.503523060 1.145998240 H7 H 0.559637320 0.705219310 0.450475080 H8 H 0.679900250 0.963854540 0.807529570 H9 H 0.800151510 1.005770410 0.701052300 H10 H 0.628747980 0.909555010 1.031432830 H11 H 0.608222050 1.005324340 0.701182350 H12 H 0.937160940 1.006692970 0.565846520 H13 H 0.576182940 0.804077700 1.261568630 H14 H 0.533014260 1.005773630 0.566046860 O1 O 1.030413560 0.877687360 0.435330130 O2 O 0.556287940 0.611566010 1.349113460 O3 O 0.499595900 0.876483520 0.435579090 N1 N 0.941157250 0.771096840 0.491928630 N2 N 0.603513180 0.581573550 1.142696740 N3 N 0.563117680 0.770227060 0.492149060 N4 N 0.926819310 0.932967360 0.554171140 N5 N 0.589175580 0.743444090 1.204939410 N6 N 0.548780030 0.932097850 0.554391490 #END data_T2_01426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.5679 _cell_length_b 14.6576 _cell_length_c 18.3487 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169619030 0.050831040 0.993763310 C2 C 0.160171080 0.089069810 0.917069220 C3 C 0.139447980 0.175965020 0.900179030 C4 C 0.133920000 0.197842470 0.826715490 C5 C 0.117070290 0.266604040 0.715826640 C6 C 0.132715670 -0.036542020 0.998063540 C7 C 0.088893630 -0.055290090 1.049288870 C8 C 0.060267880 -0.139082780 1.043959210 C9 C 0.000798490 -0.265338050 1.058818860 C10 C 0.234477120 0.020845060 0.997339640 C11 C 0.276225870 0.050378910 1.047937050 C12 C 0.333191940 0.014886610 1.041975480 C13 C 0.431690640 -0.022222080 1.055665870 C14 C 0.196669930 -0.064870890 0.893127330 C15 C 0.174889570 0.026116190 0.862313190 C16 C 0.169387280 0.047909100 0.788797830 C17 C 0.148672740 0.134742540 0.771832130 C18 C 0.147434170 -0.099496060 0.943307110 C19 C 0.118833240 -0.183347210 0.937906380 C20 C 0.075020470 -0.202182930 0.989075730 C21 C 0.249195700 -0.042108950 0.942583160 C22 C 0.306165200 -0.077677610 0.936555230 C23 C 0.347944680 -0.048213230 0.987092270 H1 H 0.158185560 0.099731560 1.036293010 H2 H 0.128086820 0.224583970 0.942470540 H3 H 0.077529100 -0.006668450 1.091577030 H4 H 0.264857220 0.099003520 1.090221450 H5 H 0.101260210 0.334991180 0.814652560 H6 H -0.005182460 -0.152006760 1.128667350 H7 H 0.389296580 0.070582120 1.125767580 H8 H 0.208101400 -0.113767900 0.850594240 H9 H 0.180760530 -0.000710720 0.746511850 H10 H 0.130203130 -0.231964430 0.895617140 H11 H 0.317530900 -0.126292340 0.894262380 H12 H 0.144049040 0.151975640 0.655468270 H13 H 0.037606980 -0.335023660 0.969484150 H14 H 0.432085090 -0.112435090 0.966584150 O1 O 0.103692020 0.321999410 0.669744310 O2 O -0.036108220 -0.317644530 1.082187140 O3 O 0.482014020 -0.025279820 1.078372230 N1 N 0.115046770 0.276580510 0.791393900 N2 N 0.015475790 -0.178945240 1.085112470 N3 N 0.384458920 0.029238380 1.082414130 N4 N 0.138091750 0.178013310 0.705661710 N5 N 0.038520450 -0.277512310 0.999379970 N6 N 0.407503790 -0.069328680 0.996681570 #END data_T2_01427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.995 _cell_length_b 10.8968 _cell_length_c 31.4237 _cell_angle_alpha 90.0 _cell_angle_beta 22.6004 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.982774960 0.728730980 0.603926670 C2 C 0.917056200 0.798125350 0.676790140 C3 C 0.961397290 0.920123860 0.663975210 C4 C 0.887336330 0.966533760 0.739216500 C5 C 0.802378660 1.085189560 0.839625640 C6 C 1.101237800 0.616070910 0.560180860 C7 C 1.300502440 0.584957940 0.449287560 C8 C 1.381383890 0.478216310 0.426433030 C9 C 1.582359190 0.314224930 0.345807000 C10 C 0.785931500 0.680004730 0.681953830 C11 C 0.720032760 0.702691530 0.673478900 C12 C 0.535680960 0.649772530 0.753071800 C13 C 0.247138690 0.585121450 0.861525670 C14 C 0.772088990 0.594207690 0.760595350 C15 C 0.802421670 0.724930930 0.762033700 C16 C 0.728215380 0.771236900 0.837372050 C17 C 0.772435170 0.893169240 0.824658300 C18 C 0.986602790 0.542876030 0.645424880 C19 C 1.067318020 0.436069630 0.622686300 C20 C 1.266483040 0.404851550 0.511874800 C21 C 0.671296120 0.606809890 0.767198040 C22 C 0.486850040 0.553803900 0.846876510 C23 C 0.420780000 0.576408130 0.838513420 H1 H 1.071817550 0.785587030 0.537714870 H2 H 1.049915450 0.976650210 0.598145020 H3 H 1.389026960 0.641489060 0.383456800 H4 H 0.808565370 0.759227940 0.607647160 H5 H 0.975347400 1.155779330 0.702421550 H6 H 1.689413390 0.449952900 0.250329900 H7 H 0.467011180 0.697983530 0.722480840 H8 H 0.683048450 0.537357300 0.826808260 H9 H 0.639666720 0.714706620 0.903210860 H10 H 0.978775680 0.379543980 0.688524520 H11 H 0.398316210 0.497282880 0.912713480 H12 H 0.642087380 0.942992370 0.950237620 H13 H 1.356152730 0.237163810 0.498145630 H14 H 0.133753150 0.485194200 0.970295690 O1 O 0.787187790 1.170972370 0.871483230 O2 O 1.725056530 0.243908430 0.277691590 O3 O 0.119504130 0.569693550 0.897837170 N1 N 0.902884200 1.081619620 0.750291660 N2 N 1.570822110 0.421408730 0.327411070 N3 N 0.427443260 0.653380340 0.769031460 N4 N 0.723399320 0.967018320 0.883758620 N5 N 1.391337810 0.306807720 0.460877970 N6 N 0.247958240 0.538779310 0.902498680 #END data_T2_01428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.0806 _cell_length_b 26.3769 _cell_length_c 23.7722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329230830 0.415895780 0.600695460 C2 C 0.307130430 0.384476550 0.547428190 C3 C 0.215265440 0.394817990 0.505256720 C4 C 0.210484180 0.361483720 0.459950890 C5 C 0.163615790 0.319023440 0.377704690 C6 C 0.310530790 0.379495680 0.650158210 C7 C 0.221510290 0.385643710 0.694386080 C8 C 0.219587950 0.348117890 0.735500440 C9 C 0.178009710 0.297927580 0.812745910 C10 C 0.476027700 0.430585200 0.600695540 C11 C 0.526162010 0.479691880 0.603309550 C12 C 0.663425500 0.485135230 0.602794990 C13 C 0.878726950 0.514248270 0.603207140 C14 C 0.484210430 0.338196570 0.595134760 C15 C 0.391455150 0.342200380 0.544402680 C16 C 0.386792960 0.308822580 0.499102310 C17 C 0.295004960 0.319109280 0.456918300 C18 C 0.394855880 0.337219170 0.647132690 C19 C 0.393039510 0.299647370 0.688231500 C20 C 0.304108610 0.305743240 0.732467940 C21 C 0.560352970 0.388308710 0.597669960 C22 C 0.697690110 0.393695970 0.597155110 C23 C 0.747946180 0.442760890 0.599762440 H1 H 0.263729600 0.448732840 0.603044120 H2 H 0.150152370 0.427471620 0.507593720 H3 H 0.156389700 0.418295270 0.696720980 H4 H 0.461032410 0.512340990 0.605642230 H5 H 0.061587610 0.385378570 0.400709860 H6 H 0.074775150 0.366068000 0.798994020 H7 H 0.716269720 0.564106710 0.607148100 H8 H 0.549706380 0.305358130 0.592783300 H9 H 0.451929020 0.276175620 0.496765680 H10 H 0.458168180 0.266998380 0.685892840 H11 H 0.762809870 0.361044450 0.594814510 H12 H 0.306732150 0.262475230 0.391914080 H13 H 0.319921520 0.243165070 0.790199250 H14 H 0.961414450 0.441203230 0.598353570 O1 O 0.114396260 0.307275800 0.333122900 O2 O 0.131728880 0.281915790 0.856246140 O3 O 0.974285760 0.542025990 0.604262090 N1 N 0.132537990 0.360458670 0.411707110 N2 N 0.144859930 0.342392070 0.784252330 N3 N 0.744901710 0.527632750 0.604821200 N4 N 0.264566310 0.294266390 0.406969980 N5 N 0.276887630 0.276199570 0.779515070 N6 N 0.876929830 0.461440270 0.600083870 #END data_T2_01429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.7511 _cell_length_b 18.0987 _cell_length_c 12.3278 _cell_angle_alpha 90.0 _cell_angle_beta 131.9268 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.091572030 0.679935300 0.249487040 C2 C 0.029136950 0.661418570 0.110329690 C3 C -0.001483270 0.597398030 0.085411150 C4 C -0.058121230 0.590944570 -0.048946130 C5 C -0.151292630 0.553890390 -0.249154860 C6 C 0.125863980 0.694341440 0.202241810 C7 C 0.176593630 0.658003140 0.254611490 C8 C 0.201325450 0.679245140 0.197570000 C9 C 0.258326330 0.693309810 0.140066610 C10 C 0.088069650 0.754109770 0.302776120 C11 C 0.106997840 0.768019230 0.439656180 C12 C 0.099915930 0.839518250 0.467140540 C13 C 0.098198380 0.946335650 0.565633330 C14 C 0.045297520 0.782382320 0.054816580 C15 C 0.003959030 0.717160180 0.004409500 C16 C -0.052698650 0.710783790 -0.130044870 C17 C -0.083357720 0.646815770 -0.155112570 C18 C 0.100685900 0.750083330 0.096320800 C19 C 0.125377590 0.771390010 0.039153020 C20 C 0.176088950 0.735116350 0.091403120 C21 C 0.062891490 0.809851740 0.196855090 C22 C 0.055782190 0.881405420 0.224198880 C23 C 0.074679510 0.895389380 0.360974400 H1 H 0.111127380 0.636636790 0.331756350 H2 H 0.017962830 0.554353680 0.167224630 H3 H 0.196037360 0.614954750 0.336416630 H4 H 0.126439020 0.724966060 0.521451720 H5 H -0.096127940 0.487845600 -0.061280200 H6 H 0.278882470 0.615489760 0.295064200 H7 H 0.132272250 0.847125450 0.684648290 H8 H 0.025739270 0.825677590 -0.027459740 H9 H -0.072143180 0.753838660 -0.211838110 H10 H 0.105930770 0.814440920 -0.042648370 H11 H 0.036333060 0.924451720 0.142387960 H12 H -0.169324150 0.649894800 -0.369206590 H13 H 0.205687250 0.777540110 -0.012859990 H14 H 0.059077160 1.009175170 0.376722790 O1 O -0.195776800 0.518001030 -0.330402360 O2 O 0.296778260 0.685659500 0.137645180 O3 O 0.104208610 0.989893730 0.649329110 N1 N -0.100016750 0.535724020 -0.108574040 N2 N 0.250758040 0.655113200 0.224729960 N3 N 0.113638480 0.871786260 0.589155210 N4 N -0.139438160 0.622999360 -0.274414480 N5 N 0.211336440 0.742388240 0.058888740 N6 N 0.074216790 0.959061490 0.423314030 #END data_T2_01430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2675 _cell_length_b 13.8789 _cell_length_c 34.041 _cell_angle_alpha 90.0 _cell_angle_beta 63.1724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164927610 1.112755170 0.898413300 C2 C 0.111035170 1.092994260 0.881180380 C3 C 0.039852470 1.116957310 0.902336940 C4 C -0.000609880 1.092727480 0.881131250 C5 C -0.088707750 1.069031160 0.860493460 C6 C 0.197253630 1.015143250 0.899819030 C7 C 0.198577250 0.973620370 0.936653940 C8 C 0.230644300 0.883896710 0.931127610 C9 C 0.276407820 0.739341590 0.939424980 C10 C 0.223895950 1.171512130 0.862692560 C11 C 0.247601310 1.261487160 0.868305750 C12 C 0.302050320 1.303296280 0.831549920 C13 C 0.389118830 1.401498780 0.782209710 C14 C 0.219614740 1.027023000 0.823037750 C15 C 0.140790610 1.046347360 0.840168450 C16 C 0.100378850 1.022071280 0.818913220 C17 C 0.029214720 1.045972180 0.840023970 C18 C 0.227009190 0.968495920 0.858806870 C19 C 0.259104130 0.878733330 0.853229330 C20 C 0.260468910 0.837141030 0.890020300 C21 C 0.253651550 1.124864910 0.821680340 C22 C 0.308127870 1.166600490 0.784881670 C23 C 0.331874910 1.256541130 0.790442720 H1 H 0.141813080 1.148987030 0.930269210 H2 H 0.016877150 1.152991080 0.934008910 H3 H 0.175597130 1.009650420 0.968326780 H4 H 0.224615660 1.297512640 0.899979710 H5 H -0.108216440 1.136910090 0.920126640 H6 H 0.226054170 0.835083340 0.992387530 H7 H 0.329225280 1.441289730 0.848456460 H8 H 0.242724810 0.990789550 0.791182210 H9 H 0.123363860 0.986053570 0.787237450 H10 H 0.282084470 0.842711960 0.821554430 H11 H 0.331102970 1.130574200 0.753207880 H12 H -0.021713060 1.001300470 0.800898750 H13 H 0.312559130 0.699474070 0.873159470 H14 H 0.415729760 1.305679060 0.729228720 O1 O -0.145593290 1.068855370 0.860446920 O2 O 0.293456540 0.672431450 0.955355440 O3 O 0.428957530 1.468646590 0.766310890 N1 N -0.071632990 1.105681810 0.892630940 N2 N 0.241030070 0.823350850 0.960224210 N3 N 0.337549120 1.390370930 0.825597220 N4 N -0.025044530 1.032646330 0.828418060 N5 N 0.287618170 0.750314960 0.896011380 N6 N 0.384137330 1.317335230 0.761384270 #END data_T2_01431 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 23.6105 _cell_length_b 9.551 _cell_length_c 15.1039 _cell_angle_alpha 90.0 _cell_angle_beta 64.875 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816674450 0.170622490 0.121070750 C2 C 0.751564580 0.137150000 0.200581380 C3 C 0.722673250 0.202875630 0.291111980 C4 C 0.663036000 0.157091640 0.353528800 C5 C 0.566394260 0.121257650 0.481014860 C6 C 0.853391860 0.033215380 0.099309930 C7 C 0.910140390 0.011517710 0.104678740 C8 C 0.936163460 -0.121703590 0.081903920 C9 C 0.997611950 -0.318892030 0.052155100 C10 C 0.807667650 0.205846100 0.029077050 C11 C 0.825945800 0.329325590 -0.024584650 C12 C 0.813484440 0.341321420 -0.106397850 C13 C 0.803902980 0.412146910 -0.245103750 C14 C 0.761986980 -0.027768110 0.071007690 C15 C 0.721809160 0.029205510 0.173341830 C16 C 0.662146620 -0.016697810 0.235703350 C17 C 0.633211350 0.048896270 0.326225930 C18 C 0.823636250 -0.074729940 0.072070310 C19 C 0.849613010 -0.208058020 0.049269700 C20 C 0.906338830 -0.229899490 0.054601150 C21 C 0.777911950 0.097900860 0.001837390 C22 C 0.765418860 0.109750880 -0.079993370 C23 C 0.783659890 0.233126320 -0.133700730 H1 H 0.839785360 0.254467130 0.142232060 H2 H 0.745654230 0.286250240 0.312140670 H3 H 0.933119150 0.094888940 0.125714810 H4 H 0.848922190 0.412692680 -0.003540060 H5 H 0.628483790 0.273954250 0.488078260 H6 H 1.023267710 -0.128999450 0.095446290 H7 H 0.845913790 0.540271150 -0.176672840 H8 H 0.738873190 -0.111613750 0.049852830 H9 H 0.639166460 -0.100055930 0.214657930 H10 H 0.826630710 -0.291419470 0.028231490 H11 H 0.742434430 0.026384800 -0.101023360 H12 H 0.541980070 -0.039856740 0.408889070 H13 H 0.936764970 -0.442810390 0.016254880 H14 H 0.759411240 0.226458660 -0.255863320 O1 O 0.521260480 0.131343610 0.558955500 O2 O 1.039786560 -0.397904550 0.043247900 O3 O 0.806836850 0.481143140 -0.314153090 N1 N 0.621714200 0.198614200 0.447026970 N2 N 0.990985100 -0.178308800 0.079778210 N3 N 0.825109370 0.447695870 -0.174774090 N4 N 0.575125730 0.029604380 0.404377640 N5 N 0.944396450 -0.347319060 0.037129470 N6 N 0.778520620 0.278685740 -0.217423000 #END data_T2_01432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5103 _cell_length_b 26.3573 _cell_length_c 9.9684 _cell_angle_alpha 90.0 _cell_angle_beta 83.9078 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278906620 0.127625990 0.242195930 C2 C 0.273904990 0.129856840 0.089650540 C3 C 0.292248300 0.172613580 0.008542210 C4 C 0.283829710 0.166797850 -0.128646780 C5 C 0.279954370 0.177274950 -0.357363990 C6 C 0.169589250 0.107631370 0.303054620 C7 C 0.100186880 0.131698770 0.401420300 C8 C 0.004011310 0.107186010 0.443752680 C9 C -0.161808670 0.083155140 0.546356130 C10 C 0.360688050 0.086281120 0.265682900 C11 C 0.451991950 0.092401470 0.332574990 C12 C 0.516565430 0.049939160 0.343415570 C13 C 0.647425220 -0.007218530 0.387890620 C14 C 0.231305820 0.041193750 0.142463300 C15 C 0.248005400 0.082828930 0.035386140 C16 C 0.239565090 0.076952610 -0.101839140 C17 C 0.257869980 0.119660600 -0.183037400 C18 C 0.143689340 0.060603190 0.248789810 C19 C 0.047503150 0.036036830 0.291037530 C20 C -0.021948810 0.060048700 0.389361980 C21 C 0.334788300 0.039252900 0.211417970 C22 C 0.399308270 -0.003259920 0.222193000 C23 C 0.490605800 0.002802010 0.289025120 H1 H 0.299023170 0.164155380 0.284341570 H2 H 0.312260180 0.208931340 0.050456390 H3 H 0.120194600 0.168018400 0.443327240 H4 H 0.471994480 0.128723320 0.374473840 H5 H 0.315503700 0.237786220 -0.232037600 H6 H -0.088926060 0.151616840 0.595330220 H7 H 0.651930940 0.068884750 0.450222970 H8 H 0.211187720 0.004665970 0.100309830 H9 H 0.219572210 0.040630370 -0.143743590 H10 H 0.027506150 -0.000283560 0.249126030 H11 H 0.379305700 -0.039578220 0.180273940 H12 H 0.240209680 0.101069010 -0.389792890 H13 H -0.164219720 0.014899020 0.437577610 H14 H 0.576635600 -0.067832820 0.292470160 O1 O 0.284982460 0.196076050 -0.468651110 O2 O -0.246203060 0.082895280 0.618053140 O3 O 0.726868100 -0.025765540 0.427448370 N1 N 0.296671910 0.200748060 -0.235912410 N2 N -0.081633150 0.120149860 0.537981830 N3 N 0.611331840 0.042760150 0.402288280 N4 N 0.256120770 0.127115900 -0.320874870 N5 N -0.122184740 0.046517810 0.453018770 N6 N 0.570780550 -0.030872010 0.317325120 #END data_T2_01433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.772 _cell_length_b 31.7885 _cell_length_c 12.2044 _cell_angle_alpha 138.3192 _cell_angle_beta 55.9588 _cell_angle_gamma 144.0078 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314678700 0.445110990 0.296092260 C2 C 0.289618360 0.475835770 0.271119600 C3 C 0.403774800 0.556151120 0.293902930 C4 C 0.357268690 0.571737300 0.264617870 C5 C 0.341578760 0.628776450 0.233335930 C6 C 0.206134850 0.426754010 0.422016040 C7 C 0.250078660 0.465798830 0.571728080 C8 C 0.133340720 0.440096340 0.669385570 C9 C -0.011960210 0.420928060 0.872361150 C10 C 0.252795860 0.353958700 0.131750300 C11 C 0.335992380 0.331806010 0.037362010 C12 C 0.258522110 0.244895150 -0.109144640 C13 C 0.185695360 0.112763010 -0.356800420 C14 C 0.028811200 0.329913840 0.203426000 C15 C 0.134077510 0.413156770 0.220699690 C16 C 0.087384090 0.428653820 0.191342170 C17 C 0.201366250 0.508912580 0.214080660 C18 C 0.050592990 0.364074690 0.371596070 C19 C -0.066315290 0.338300310 0.469166220 C20 C -0.022562110 0.377271620 0.618848740 C21 C 0.097253940 0.291279290 0.081330030 C22 C 0.019600100 0.204308240 -0.065198950 C23 C 0.102620020 0.182070520 -0.159681810 H1 H 0.435494990 0.493798600 0.335256880 H2 H 0.523900480 0.604551760 0.332828090 H3 H 0.370205750 0.514204780 0.610659870 H4 H 0.456121050 0.380218190 0.076302080 H5 H 0.553318650 0.699497460 0.308009820 H6 H 0.229651040 0.509204750 0.893030420 H7 H 0.410614630 0.227092640 -0.232271070 H8 H -0.092003020 0.281230560 0.164264030 H9 H -0.032741000 0.380239740 0.152387630 H10 H -0.186439030 0.289891410 0.430218260 H11 H -0.100522500 0.155905360 -0.104138180 H12 H 0.101137910 0.517280270 0.161431520 H13 H -0.222530670 0.326986030 0.746451350 H14 H -0.041567450 0.044874720 -0.378847630 O1 O 0.375961440 0.677622110 0.230014710 O2 O -0.049157040 0.427676950 0.998390500 O3 O 0.188532740 0.057146860 -0.479624560 N1 N 0.438948170 0.643178950 0.275149030 N2 N 0.136196710 0.465191510 0.822380410 N3 N 0.305452280 0.201301040 -0.230178190 N4 N 0.195416050 0.545041640 0.196205780 N5 N -0.107335430 0.367054620 0.743437800 N6 N 0.061919980 0.103163920 -0.309121370 #END data_T2_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 39.3591 _cell_length_b 12.8004 _cell_length_c 15.88 _cell_angle_alpha 90.0 _cell_angle_beta 136.6663 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175424300 0.503472520 0.390759260 C2 C 0.211130770 0.534118970 0.384560200 C3 C 0.260841410 0.560001670 0.484022960 C4 C 0.287176700 0.585730180 0.459124730 C5 C 0.345987430 0.633305990 0.467468490 C6 C 0.131963140 0.579791600 0.306920410 C7 C 0.115092650 0.644101100 0.341087150 C8 C 0.074829160 0.708253820 0.250873940 C9 C 0.010728550 0.826727560 0.138678020 C10 C 0.154727020 0.396285100 0.329474400 C11 C 0.157015490 0.306285760 0.382622710 C12 C 0.135919840 0.216091700 0.311400750 C13 C 0.107197800 0.049703540 0.234257040 C14 C 0.133818370 0.503169610 0.169476890 C15 C 0.188492870 0.533954030 0.264160170 C16 C 0.214793020 0.559666280 0.239113360 C17 C 0.264486190 0.585564810 0.338444810 C18 C 0.109325120 0.579626830 0.186519620 C19 C 0.069043860 0.643765740 0.096175060 C20 C 0.052138580 0.708088780 0.130193740 C21 C 0.132089000 0.396120180 0.209073550 C22 C 0.110966890 0.305950610 0.137711940 C23 C 0.113229380 0.215926270 0.190721080 H1 H 0.193009420 0.503602500 0.484280420 H2 H 0.278323500 0.560117990 0.577007610 H3 H 0.132577030 0.644223700 0.434074050 H4 H 0.174502440 0.306415930 0.475612180 H5 H 0.362723050 0.622560040 0.626648110 H6 H 0.055789620 0.799629720 0.325636690 H7 H 0.144118430 0.088269810 0.413150050 H8 H 0.116235870 0.503043420 0.075958290 H9 H 0.197308530 0.559527910 0.146126380 H10 H 0.051561610 0.643633570 0.003190260 H11 H 0.093486950 0.305826160 0.044729300 H12 H 0.296911390 0.622080680 0.276627090 H13 H -0.010023010 0.799149180 -0.024385430 H14 H 0.078305760 0.087790990 0.063127810 O1 O 0.384729880 0.659624320 0.505397820 O2 O -0.018410520 0.892184050 0.110035540 O3 O 0.097609380 -0.042140070 0.224984530 N1 N 0.336218090 0.614749320 0.534809670 N2 N 0.049121300 0.780388950 0.253252020 N3 N 0.131728670 0.115004860 0.335097040 N4 N 0.300773690 0.614490950 0.346297940 N5 N 0.013677050 0.780131180 0.064740360 N6 N 0.096284420 0.114746750 0.146585230 #END data_T2_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 14.0737 _cell_length_b 28.8355 _cell_length_c 15.3827 _cell_angle_alpha 90.0 _cell_angle_beta 51.6862 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173368580 0.620948240 0.199935710 C2 C 0.205829880 0.569572690 0.189935200 C3 C 0.153000030 0.533277990 0.173871240 C4 C 0.195398270 0.488766230 0.166868070 C5 C 0.232054180 0.410198110 0.150009700 C6 C 0.139012150 0.637266740 0.310772550 C7 C 0.029975340 0.657901230 0.396349660 C8 C 0.016163420 0.670335360 0.491001830 C9 C -0.050909350 0.696867030 0.661738270 C10 C 0.291152040 0.646023370 0.110100740 C11 C 0.310055490 0.674004820 0.026918350 C12 C 0.424216000 0.693784050 -0.047234380 C13 C 0.593330030 0.733869350 -0.188046080 C14 C 0.342817470 0.606347940 0.216044340 C15 C 0.298027250 0.561628740 0.198699870 C16 C 0.340541730 0.517118800 0.191699740 C17 C 0.287810040 0.480803800 0.175653040 C18 C 0.231209980 0.629322690 0.319537430 C19 C 0.217519010 0.641741780 0.414178310 C20 C 0.108575120 0.662372870 0.499787170 C21 C 0.383350080 0.638079300 0.118865460 C22 C 0.497597940 0.657845490 0.044747160 C23 C 0.516627610 0.685821650 -0.038449460 H1 H 0.101753970 0.627117120 0.193128390 H2 H 0.081803310 0.539416290 0.167092750 H3 H -0.041225380 0.664036320 0.389575080 H4 H 0.238849800 0.680136250 0.020148680 H5 H 0.100240170 0.438936950 0.142166860 H6 H -0.158808510 0.701387380 0.610650600 H7 H 0.430992930 0.735251390 -0.167332390 H8 H 0.414430170 0.600175940 0.222852810 H9 H 0.411754720 0.510986430 0.198459080 H10 H 0.288728050 0.635606260 0.420941510 H11 H 0.568801910 0.651706490 0.051515680 H12 H 0.368271910 0.415842500 0.167647050 H13 H 0.109223900 0.678294000 0.636130580 H14 H 0.699024040 0.712157760 -0.141850700 O1 O 0.226780650 0.369008770 0.138273980 O2 O -0.113456490 0.713725070 0.753590590 O3 O 0.661210690 0.758197700 -0.268244180 N1 N 0.163627220 0.445646620 0.151465720 N2 N -0.078690110 0.691132960 0.589685430 N3 N 0.472986820 0.722820390 -0.138003610 N4 N 0.307981870 0.433208670 0.165188530 N5 N 0.065664210 0.678694760 0.603408640 N6 N 0.617341520 0.710382190 -0.124280730 #END data_T2_01436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.4729 _cell_length_b 10.3239 _cell_length_c 13.6162 _cell_angle_alpha 90.0 _cell_angle_beta 101.4661 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702573710 0.242494590 0.383997380 C2 C 0.768027610 0.193008900 0.467304860 C3 C 0.821154620 0.095593540 0.457877930 C4 C 0.876584080 0.064489540 0.542892680 C5 C 0.977873980 -0.021892010 0.658572280 C6 C 0.626811530 0.226829740 0.422993700 C7 C 0.561169250 0.157842550 0.376305580 C8 C 0.497802240 0.155187830 0.424046690 C9 C 0.379850960 0.121325810 0.470927800 C10 C 0.715675770 0.388372720 0.376582440 C11 C 0.724786450 0.455208510 0.290881130 C12 C 0.736197180 0.588405580 0.299601620 C13 C 0.756259520 0.805268870 0.274468670 C14 C 0.706652850 0.360522490 0.552009090 C15 C 0.770247000 0.257228190 0.558720110 C16 C 0.825669280 0.226223900 0.643828830 C17 C 0.878808670 0.128858140 0.634520460 C18 C 0.629030880 0.291049260 0.514409600 C19 C 0.565684100 0.288474160 0.562258540 C20 C 0.500026720 0.219556270 0.515674770 C21 C 0.717895230 0.452592390 0.467998390 C22 C 0.729301110 0.585839250 0.476833050 C23 C 0.738421750 0.652774130 0.391229160 H1 H 0.700851400 0.192609520 0.312992850 H2 H 0.819441510 0.046008910 0.387272280 H3 H 0.559458080 0.108249310 0.305703850 H4 H 0.723077250 0.405605050 0.220283900 H5 H 0.951558220 -0.087910450 0.509589630 H6 H 0.404063970 0.043217170 0.337795350 H7 H 0.748682630 0.669350280 0.157947680 H8 H 0.708378350 0.410401110 0.623016930 H9 H 0.827384760 0.275833100 0.714425010 H10 H 0.567401430 0.338074890 0.632858540 H11 H 0.731020000 0.635429920 0.547437580 H12 H 0.958010500 0.098784510 0.775347780 H13 H 0.410515070 0.229914340 0.603552530 H14 H 0.755133200 0.856045770 0.423705490 O1 O 1.033195480 -0.087367670 0.697154420 O2 O 0.314094830 0.084873150 0.471508070 O3 O 0.766738040 0.907251470 0.235294230 N1 N 0.936883520 -0.025694570 0.559626040 N2 N 0.424769140 0.096944730 0.398939490 N3 N 0.747094240 0.682622980 0.230705760 N4 N 0.940358490 0.074854430 0.702755950 N5 N 0.428244220 0.197493030 0.542069790 N6 N 0.750569470 0.783171650 0.373836100 #END data_T2_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 18.8789 _cell_length_b 16.487 _cell_length_c 22.6649 _cell_angle_alpha 90.0 _cell_angle_beta 59.075 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417753560 1.196401990 0.112357270 C2 C 0.338388150 1.236587290 0.168342500 C3 C 0.307885800 1.233488640 0.238763260 C4 C 0.234325090 1.274247430 0.281463010 C5 C 0.117346510 1.330311290 0.372378670 C6 C 0.392404510 1.141691790 0.071796220 C7 C 0.407322420 1.058775830 0.061023430 C8 C 0.379199880 1.019704380 0.022505450 C9 C 0.346089920 0.928444970 -0.036473700 C10 C 0.470107590 1.264298870 0.063182730 C11 C 0.550347850 1.284497310 0.045189860 C12 C 0.587560180 1.348568690 -0.000544390 C13 C 0.675029340 1.447671720 -0.072838620 C14 C 0.341174140 1.274436700 0.063007920 C15 C 0.296721340 1.279046060 0.141491340 C16 C 0.223129800 1.319855450 0.184144580 C17 C 0.192561420 1.316804940 0.254549440 C18 C 0.350737350 1.184150730 0.044944940 C19 C 0.322565410 1.145143600 0.006404320 C20 C 0.337435950 1.062261790 -0.004408140 C21 C 0.428440430 1.306757950 0.036331440 C22 C 0.465591290 1.370864430 -0.009428980 C23 C 0.545796640 1.391126150 -0.027457950 H1 H 0.450115640 1.163422550 0.133215860 H2 H 0.340072830 1.200702370 0.259496460 H3 H 0.439503740 1.025988060 0.081761040 H4 H 0.582522530 1.251707510 0.065932540 H5 H 0.200062200 1.260577120 0.387351840 H6 H 0.409485000 0.892669380 0.013040570 H7 H 0.710614710 1.368028280 -0.020235290 H8 H 0.308807350 1.307416340 0.042153670 H9 H 0.190957220 1.352651960 0.163403470 H10 H 0.290387220 1.177938600 -0.014332490 H11 H 0.433406520 1.403657160 -0.030161060 H12 H 0.078930260 1.384011250 0.309291660 H13 H 0.288354570 1.016103400 -0.065021150 H14 H 0.589483340 1.491461350 -0.098296690 O1 O 0.064278800 1.349520990 0.430016530 O2 O 0.339350580 0.866300730 -0.061623510 O3 O 0.734858810 1.490658160 -0.105321260 N1 N 0.187627930 1.283446950 0.352497360 N2 N 0.383508460 0.939308910 0.002380190 N3 N 0.665188600 1.383933780 -0.028762020 N4 N 0.122389760 1.349925210 0.310456180 N5 N 0.318269780 1.005787040 -0.039660670 N6 N 0.599950010 1.450412170 -0.070802940 #END data_T2_01438 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 28.6424 _cell_length_b 33.5634 _cell_length_c 10.2702 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136894700 0.264881160 0.259927410 C2 C 0.159490450 0.248229050 0.136430680 C3 C 0.180476960 0.211025410 0.123933480 C4 C 0.199098110 0.201377860 0.002863990 C5 C 0.234508650 0.171542750 -0.173178400 C6 C 0.161597470 0.304349140 0.288241170 C7 C 0.184362710 0.314344460 0.403421100 C8 C 0.204757580 0.351907620 0.410058430 C9 C 0.243434570 0.409200760 0.469706820 C10 C 0.086700830 0.275597860 0.223023890 C11 C 0.046490080 0.261405190 0.283330930 C12 C 0.003894360 0.274771520 0.235075550 C13 C -0.073683260 0.287405530 0.193409090 C14 C 0.132670210 0.313918170 0.066777640 C15 C 0.157191860 0.274910170 0.031337800 C16 C 0.175801340 0.265298310 -0.089839590 C17 C 0.196794140 0.228120990 -0.102473260 C18 C 0.159298920 0.331030460 0.183147630 C19 C 0.179687100 0.368617870 0.189645610 C20 C 0.202453740 0.378650850 0.304721060 C21 C 0.084402220 0.302279140 0.117930200 C22 C 0.041814550 0.315678360 0.069556770 C23 C 0.001590370 0.301514610 0.129738550 H1 H 0.138681230 0.244156050 0.341555410 H2 H 0.182247060 0.190419440 0.205098720 H3 H 0.186136070 0.293737420 0.484582890 H4 H 0.048267320 0.240797010 0.364489070 H5 H 0.229422160 0.142718370 0.008018380 H6 H 0.237589580 0.360296300 0.596586180 H7 H -0.052726840 0.248785750 0.343615350 H8 H 0.130885920 0.334641800 -0.014854740 H9 H 0.174021080 0.285904270 -0.171003200 H10 H 0.177910030 0.389222790 0.108478670 H11 H 0.040041380 0.336282320 -0.011613510 H12 H 0.222739830 0.220284370 -0.297502800 H13 H 0.230906540 0.437862870 0.291066410 H14 H -0.059409150 0.326352490 0.038095780 O1 O 0.254699560 0.147682600 -0.241309650 O2 O 0.265421930 0.433458560 0.531740530 O3 O -0.115888150 0.286992880 0.199469650 N1 N 0.221976180 0.167585640 -0.042561580 N2 N 0.229621730 0.371102870 0.507969520 N3 N -0.041934140 0.266807760 0.271371960 N4 N 0.218377160 0.209360580 -0.207106790 N5 N 0.226023010 0.412877760 0.343424000 N6 N -0.045532990 0.308582630 0.106826200 #END data_T2_01439 loop_ _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 24.8755 _cell_length_b 12.4264 _cell_length_c 21.5154 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072342630 0.990763580 0.322675340 C2 C 0.111658970 1.051962310 0.364378590 C3 C 0.106169480 1.158067760 0.384091790 C4 C 0.146483050 1.199257600 0.422072250 C5 C 0.200895840 1.303633260 0.484185450 C6 C 0.105094810 0.951294720 0.266985930 C7 C 0.094089270 0.972745520 0.204784600 C8 C 0.128882360 0.929251050 0.160834290 C9 C 0.173100910 0.877329820 0.071745220 C10 C 0.055990560 0.890014590 0.358889590 C11 C 0.003698400 0.859962280 0.373986680 C12 C -0.002804680 0.764958850 0.407357670 C13 C -0.034801420 0.617976640 0.460975100 C14 C 0.153824310 0.875223670 0.355171730 C15 C 0.155993170 0.989096740 0.382059880 C16 C 0.196351210 1.030191070 0.420057970 C17 C 0.190920310 1.136245900 0.439794690 C18 C 0.149429340 0.888428870 0.284667290 C19 C 0.184271980 0.844867660 0.240751220 C20 C 0.173319810 0.866239350 0.178556630 C21 C 0.100325100 0.827148670 0.376571040 C22 C 0.093880650 0.732085140 0.409952980 C23 C 0.041632460 0.701947230 0.425080080 H1 H 0.037907250 1.039597000 0.308942140 H2 H 0.071926130 1.206611370 0.370439150 H3 H 0.059848380 1.021296080 0.191131930 H4 H -0.030539600 0.908520900 0.360333740 H5 H 0.129032020 1.363693270 0.446210630 H6 H 0.103582400 0.973402200 0.068620490 H7 H -0.086747560 0.735984900 0.424969790 H8 H 0.188261500 0.826396400 0.368906180 H9 H 0.230587340 0.981632000 0.433716450 H10 H 0.218510530 0.796315400 0.254409650 H11 H 0.128122150 0.683540570 0.423610850 H12 H 0.257918350 1.180933850 0.497612920 H13 H 0.232468200 0.790640600 0.120022310 H14 H 0.042138780 0.553224110 0.476370960 O1 O 0.218674490 1.378671360 0.513593100 O2 O 0.185244360 0.866039000 0.017653380 O3 O -0.064740050 0.554216410 0.485700440 N1 N 0.153569820 1.299595540 0.449479900 N2 N 0.129769140 0.934535620 0.096287760 N3 N -0.048262930 0.712442870 0.429593000 N4 N 0.222984380 1.201166160 0.477163780 N5 N 0.199183950 0.836106780 0.123971600 N6 N 0.021151860 0.614013810 0.457277020 #END data_T2_01440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.0832 _cell_length_b 12.0127 _cell_length_c 14.5793 _cell_angle_alpha 90.0 _cell_angle_beta 102.2231 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393338150 1.324718260 0.369792700 C2 C 0.364414990 1.381203920 0.434662140 C3 C 0.344575190 1.487757290 0.423434990 C4 C 0.319392170 1.524150860 0.490355940 C5 C 0.275254030 1.621965650 0.579759900 C6 C 0.442339190 1.291825510 0.431781910 C7 C 0.488039670 1.323219640 0.418140860 C8 C 0.528409910 1.284425820 0.482641590 C9 C 0.605249160 1.243469890 0.567568120 C10 C 0.366756990 1.215724300 0.337995390 C11 C 0.348887260 1.183150600 0.245496750 C12 C 0.325668540 1.080379700 0.231121200 C13 C 0.285146150 0.921351350 0.170475130 C14 C 0.383835100 1.199847440 0.508814730 C15 C 0.359244400 1.313261410 0.510304070 C16 C 0.334057460 1.349553380 0.577300860 C17 C 0.314209520 1.456050410 0.566173710 C18 C 0.437168620 1.223882670 0.507424430 C19 C 0.477521770 1.185014430 0.572008400 C20 C 0.523227380 1.216325360 0.558459700 C21 C 0.361586340 1.147781380 0.413637910 C22 C 0.338369530 1.044946200 0.399363520 C23 C 0.320485890 1.012279330 0.306938770 H1 H 0.397353930 1.377495160 0.311039860 H2 H 0.348566120 1.540221270 0.365009460 H3 H 0.492030720 1.375690740 0.359719620 H4 H 0.352878640 1.235630040 0.187080570 H5 H 0.292345750 1.690331110 0.457939020 H6 H 0.594457030 1.343807860 0.446771670 H7 H 0.301395420 1.048928070 0.083240300 H8 H 0.379818410 1.147076670 0.567570620 H9 H 0.330061570 1.297072700 0.635713300 H10 H 0.473526020 1.132540730 0.630425080 H11 H 0.334374330 0.992480490 0.457785360 H12 H 0.277313960 1.492812180 0.677841720 H13 H 0.579425620 1.146286760 0.666673510 H14 H 0.286364570 0.851407920 0.303143120 O1 O 0.252310410 1.694785680 0.608197100 O2 O 0.649113500 1.239639170 0.593523030 O3 O 0.264191830 0.852342840 0.116050510 N1 N 0.295579330 1.623475680 0.500358530 N2 N 0.578169890 1.299355840 0.489920650 N3 N 0.304059310 1.023515810 0.149879990 N4 N 0.287483630 1.517097230 0.618791950 N5 N 0.570074200 1.192977940 0.608354490 N6 N 0.295963500 0.917137660 0.268313780 #END data_T2_01441 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 29.392 _cell_length_b 29.392 _cell_length_c 15.4336 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.310812040 0.641480920 0.329114120 C2 C -0.307887060 0.630310970 0.232470530 C3 C -0.269316020 0.615244780 0.188731720 C4 C -0.273650840 0.606904160 0.100387250 C5 C -0.262914700 0.588582570 -0.043196470 C6 C -0.327804400 0.690577590 0.334959580 C7 C -0.305981630 0.726202110 0.377410250 C8 C -0.327071750 0.768560900 0.375281300 C9 C -0.347260060 0.843802020 0.390820050 C10 C -0.348958070 0.611730870 0.365667940 C11 C -0.344917570 0.581044480 0.433914970 C12 C -0.383792560 0.557073810 0.457583180 C13 C -0.436803880 0.509896110 0.520729150 C14 C -0.387161360 0.653445640 0.249784040 C15 C -0.349428840 0.636820970 0.189307110 C16 C -0.353817510 0.628487000 0.100931350 C17 C -0.315289200 0.613429280 0.057123450 C18 C -0.369346420 0.697087700 0.291795800 C19 C -0.390483970 0.739444420 0.289608810 C20 C -0.368710150 0.775086170 0.332017330 C21 C -0.390500140 0.618240920 0.322504110 C22 C -0.429419420 0.594286820 0.346114040 C23 C -0.425430860 0.563598900 0.414319520 H1 H -0.278544000 0.636424270 0.362638420 H2 H -0.237235150 0.610213810 0.222073160 H3 H -0.273898990 0.721172130 0.410746030 H4 H -0.312832820 0.576015810 0.467244280 H5 H -0.209803900 0.584094390 0.047653860 H6 H -0.287024600 0.817747170 0.445004660 H7 H -0.368997350 0.512052130 0.563917550 H8 H -0.419427900 0.658502200 0.216254470 H9 H -0.385902670 0.633511340 0.067601310 H10 H -0.422567400 0.744469780 0.256273240 H11 H -0.461500850 0.599313700 0.312772240 H12 H -0.330572130 0.603019950 -0.077829060 H13 H -0.407793390 0.836672830 0.319523520 H14 H -0.489765900 0.530978420 0.438435800 O1 O -0.245488880 0.576662980 -0.110542280 O2 O -0.346915990 0.883549010 0.411360470 O3 O -0.454579650 0.482035570 0.567536080 N1 N -0.242760470 0.591940520 0.038386260 N2 N -0.314988400 0.810497620 0.410051940 N3 N -0.391667450 0.524566930 0.521298450 N4 N -0.307802950 0.602133270 -0.029195230 N5 N -0.380030760 0.820690490 0.342469970 N6 N -0.456709920 0.534759670 0.453716480 #END data_T2_01442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.3149 _cell_length_b 7.065 _cell_length_c 23.8974 _cell_angle_alpha 90.0 _cell_angle_beta 95.809 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370221190 1.167809530 0.932825590 C2 C 0.331817780 1.294390820 0.932836120 C3 C 0.290949420 1.232609940 0.933192400 C4 C 0.260260790 1.370722310 0.933151810 C5 C 0.199173240 1.538353790 0.933238090 C6 C 0.391617730 1.225143850 0.881150590 C7 C 0.401039750 1.105126400 0.838030570 C8 C 0.420656550 1.184989130 0.794508910 C9 C 0.452412740 1.245111180 0.714356710 C10 C 0.399628030 1.227094090 0.984021100 C11 C 0.415771410 1.108733770 1.027410010 C12 C 0.442107830 1.190255950 1.070419940 C13 C 0.486263610 1.253443740 1.149971040 C14 C 0.388350790 1.523448140 0.932128670 C15 C 0.341682200 1.487894080 0.932456960 C16 C 0.311014840 1.626221430 0.932421110 C17 C 0.270148130 1.564675450 0.932771800 C18 C 0.401482190 1.418648360 0.880771350 C19 C 0.421105300 1.498742130 0.837259290 C20 C 0.430543880 1.378942680 0.794128720 C21 C 0.409492470 1.420598770 0.983641960 C22 C 0.435836870 1.502347260 1.026638600 C23 C 0.451995160 1.384208650 1.070039950 H1 H 0.362557710 1.017508620 0.933119600 H2 H 0.283333820 1.083163280 0.933490460 H3 H 0.393421300 0.955682550 0.838326210 H4 H 0.408149700 0.959292960 1.027702620 H5 H 0.200054250 1.240796800 0.933726010 H6 H 0.431899470 0.972328530 0.733342700 H7 H 0.462879690 0.979968490 1.132148750 H8 H 0.396011510 1.673751910 0.931833640 H9 H 0.318635720 1.775663530 0.932133580 H10 H 0.428723380 1.648186970 0.836969370 H11 H 0.443451880 1.651795210 1.026345490 H12 H 0.228731460 1.803340290 0.932623710 H13 H 0.460577650 1.534871300 0.732240690 H14 H 0.491557650 1.542511560 1.131045820 O1 O 0.162708650 1.577371910 0.933390800 O2 O 0.467226470 1.224752450 0.670204260 O3 O 0.507912030 1.234791980 1.194011640 N1 N 0.217327550 1.359180650 0.933431920 N2 N 0.434186910 1.108064780 0.745992030 N3 N 0.463175500 1.115198850 1.119018370 N4 N 0.232772370 1.662150990 0.932838330 N5 N 0.449631520 1.411035500 0.745398200 N6 N 0.478620160 1.418169810 1.118424710 #END data_T2_01443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.9157 _cell_length_b 9.8189 _cell_length_c 19.753 _cell_angle_alpha 107.2107 _cell_angle_beta 89.6253 _cell_angle_gamma 105.2308 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785379280 0.976555360 0.857530300 C2 C 0.631138600 0.976624320 0.857072540 C3 C 0.573931730 1.077268020 0.905330510 C4 C 0.430565830 1.058432610 0.895784900 C5 C 0.203571730 1.075818590 0.903414930 C6 C 0.788096960 0.823506890 0.860700150 C7 C 0.862886540 0.795366190 0.912015930 C8 C 0.851556440 0.647719590 0.905522410 C9 C 0.868252540 0.427390970 0.918779450 C10 C 0.832113450 0.984169420 0.784470160 C11 C 0.943876340 1.091154090 0.771688130 C12 C 0.969520360 1.078673250 0.701082410 C13 C 1.054449680 1.107809540 0.596014490 C14 C 0.632133400 0.763969630 0.754668450 C15 C 0.547757600 0.860956170 0.801105230 C16 C 0.404323340 0.841983720 0.791485630 C17 C 0.346990930 0.942495630 0.839687470 C18 C 0.704715300 0.707837890 0.804732560 C19 C 0.693276140 0.560079520 0.798169890 C20 C 0.767981260 0.531782100 0.849425000 C21 C 0.748731730 0.868500500 0.728502460 C22 C 0.774266930 0.855868510 0.657842810 C23 C 0.885945720 0.962736540 0.644985060 H1 H 0.850140960 1.066400500 0.901003610 H2 H 0.638336490 1.166604990 0.948549380 H3 H 0.927282770 0.884702400 0.955238040 H4 H 1.008262860 1.180489120 0.814914160 H5 H 0.367461140 1.226583110 0.976543640 H6 H 0.975989530 0.632946960 0.990605690 H7 H 1.146424270 1.255883420 0.695119030 H8 H 0.567363730 0.674125940 0.711197370 H9 H 0.339935600 0.752658140 0.748256530 H10 H 0.628880050 0.470753150 0.754943990 H11 H 0.709861460 0.766540310 0.614620760 H12 H 0.125059480 0.890318410 0.813838280 H13 H 0.733590500 0.296681460 0.827899520 H14 H 0.904024340 0.919616610 0.532413590 O1 O 0.101294530 1.117431940 0.923117740 O2 O 0.900569500 0.337730960 0.941582230 O3 O 1.124411160 1.155925980 0.553481450 N1 N 0.341427970 1.136848330 0.933243540 N2 N 0.910620750 0.581568500 0.946402750 N3 N 1.070069230 1.164224660 0.670011090 N4 N 0.210877340 0.955745480 0.845614820 N5 N 0.780069380 0.400465420 0.858774270 N6 N 0.939517830 0.983121680 0.582382410 #END data_T2_01444 loop_ _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 11.8622 _cell_length_b 19.4228 _cell_length_c 11.6154 _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 0.630150610 0.654011730 0.927755380 C2 C 0.751916070 0.628470090 0.920300530 C3 C 0.786401350 0.564246570 0.880505830 C4 C 0.901597420 0.550809220 0.880510660 C5 C 1.078970700 0.503827340 0.863164550 C6 C 0.611103090 0.674619820 1.053364880 C7 C 0.527164690 0.649203430 1.125493460 C8 C 0.523905810 0.674588490 1.237439690 C9 C 0.482659300 0.699260110 1.426672010 C10 C 0.625609730 0.720758130 0.858006220 C11 C 0.553902350 0.734125800 0.765840080 C12 C 0.562884190 0.798300910 0.713446260 C13 C 0.544234080 0.894561480 0.599370420 C14 C 0.773720020 0.744394390 0.998559760 C15 C 0.830032190 0.677647490 0.958825240 C16 C 0.945300130 0.664279820 0.958870180 C17 C 0.979895180 0.600100940 0.919124860 C18 C 0.689219750 0.723797470 1.091890000 C19 C 0.686065330 0.749237650 1.203858590 C20 C 0.602203740 0.723880230 1.276054300 C21 C 0.703726490 0.769935840 0.896531180 C22 C 0.712802030 0.834159450 0.844205000 C23 C 0.641181740 0.847592550 0.752060340 H1 H 0.569477170 0.615811870 0.897831810 H2 H 0.726067380 0.526271360 0.850744230 H3 H 0.466835960 0.611224250 1.095735020 H4 H 0.493579480 0.696141950 0.736085660 H5 H 0.933563500 0.448854080 0.815613380 H6 H 0.387631820 0.627778520 1.331501800 H7 H 0.444025520 0.806566290 0.574099480 H8 H 0.834398950 0.782590880 1.028483790 H9 H 1.005626280 0.702264600 0.988614200 H10 H 0.746396570 0.787218510 1.233605750 H11 H 0.773138800 0.872135840 0.873956690 H12 H 1.160659190 0.591820080 0.927610480 H13 H 0.614725700 0.770745730 1.443498970 H14 H 0.671119670 0.949532950 0.686098310 O1 O 1.155302840 0.464272260 0.842923170 O2 O 0.438249580 0.699283920 1.520503890 O3 O 0.512329620 0.934105130 0.525699330 N1 N 0.963650500 0.493400390 0.847358920 N2 N 0.453003810 0.660756480 1.329918930 N3 N 0.505728950 0.827998900 0.621482710 N4 N 1.085957850 0.570398050 0.907677360 N5 N 0.575311610 0.737753820 1.390237750 N6 N 0.628036870 0.904996410 0.681801250 #END data_T2_01445 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 53.9681 _cell_length_b 16.0632 _cell_length_c 12.2398 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802127680 0.669028240 0.843337610 C2 C 0.813987160 0.755201410 0.853072040 C3 C 0.813472530 0.817395380 0.773937650 C4 C 0.825414530 0.891818880 0.798561020 C5 C 0.842021250 1.023835420 0.798694240 C6 C 0.822965880 0.606120650 0.862346430 C7 C 0.830005690 0.542934370 0.791004380 C8 C 0.849501660 0.491946160 0.823429800 C9 C 0.880045980 0.392508990 0.837967470 C10 C 0.784578950 0.660625160 0.940858880 C11 C 0.759339760 0.643302940 0.935531010 C12 C 0.746548730 0.638197290 1.033984370 C13 C 0.717504330 0.623445490 1.170382370 C14 C 0.824284800 0.690760290 1.027966450 C15 C 0.826042840 0.767025710 0.953528860 C16 C 0.837995410 0.841447770 0.978280130 C17 C 0.837498230 0.903670720 0.899251400 C18 C 0.835021660 0.617945030 0.962803810 C19 C 0.854528830 0.566987170 0.995348940 C20 C 0.861585450 0.503797950 0.924120250 C21 C 0.796634710 0.672449620 1.041316390 C22 C 0.783862820 0.667355490 1.139874360 C23 C 0.758632390 0.650049070 1.134674570 H1 H 0.792763920 0.659846080 0.765307070 H2 H 0.804159490 0.808261620 0.696359790 H3 H 0.820693980 0.533804390 0.713422620 H4 H 0.750029660 0.634177150 0.857944580 H5 H 0.822062120 0.977585300 0.664246430 H6 H 0.856872100 0.399599210 0.700206240 H7 H 0.708066500 0.611041940 1.004525220 H8 H 0.833649380 0.699947050 1.105994150 H9 H 0.847303800 0.850578610 1.055869430 H10 H 0.863838530 0.576121700 1.072934430 H11 H 0.793174180 0.676493760 1.217455320 H12 H 0.857109840 1.011960600 0.956289560 H13 H 0.891919570 0.433972890 0.992250430 H14 H 0.743114340 0.645415450 1.296568680 O1 O 0.847855480 1.093466910 0.770965720 O2 O 0.893574050 0.334314410 0.818202680 O3 O 0.698127750 0.612041110 1.217902970 N1 N 0.828441280 0.965169140 0.739732170 N2 N 0.861004430 0.424536560 0.773361530 N3 N 0.721816150 0.622290150 1.058016960 N4 N 0.847316970 0.983682640 0.897018660 N5 N 0.879880250 0.443050320 0.930647760 N6 N 0.740691910 0.640804000 1.215303450 #END data_T2_01446 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 27.1963 _cell_length_b 41.1936 _cell_length_c 23.5836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609374310 0.333333550 0.392798490 C2 C 0.587572150 0.367514520 0.389574800 C3 C 0.614119010 0.396355350 0.386798390 C4 C 0.587339230 0.425087380 0.384083160 C5 C 0.561196510 0.478165760 0.379057170 C6 C 0.587866980 0.317777130 0.446218510 C7 C 0.614661890 0.304789620 0.491088200 C8 C 0.588129350 0.291681220 0.536025030 C9 C 0.562444150 0.267538940 0.618935340 C10 C 0.587800330 0.314565770 0.342663530 C11 C 0.614538840 0.298889660 0.300447640 C12 C 0.587950350 0.283094720 0.258275790 C13 C 0.562161690 0.253995950 0.180417580 C14 C 0.514493960 0.333126260 0.392899370 C15 C 0.535947660 0.367401670 0.389629670 C16 C 0.509107910 0.396125870 0.386909990 C17 C 0.535594720 0.424974280 0.384138130 C18 C 0.536242150 0.317664290 0.446273460 C19 C 0.509649690 0.304560220 0.491199800 C20 C 0.536384720 0.291568120 0.536080180 C21 C 0.536175470 0.314452940 0.342718390 C22 C 0.509527230 0.298660220 0.300559360 C23 C 0.536205950 0.282981600 0.258330730 H1 H 0.649473260 0.333422290 0.392756270 H2 H 0.653989050 0.396440430 0.386750920 H3 H 0.654531920 0.304876940 0.491042990 H4 H 0.654408910 0.298979510 0.300405230 H5 H 0.636298960 0.466082630 0.380141760 H6 H 0.637441230 0.273250280 0.599747890 H7 H 0.637182490 0.260859950 0.198283000 H8 H 0.474394990 0.333039710 0.392942420 H9 H 0.469237880 0.396036860 0.386947180 H10 H 0.469779640 0.304473380 0.491239210 H11 H 0.469657130 0.298575780 0.300601760 H12 H 0.486218720 0.465754660 0.380301260 H13 H 0.487360930 0.272921530 0.599907180 H14 H 0.487102140 0.260531380 0.198443200 O1 O 0.561047110 0.507508620 0.376266330 O2 O 0.562547360 0.254232600 0.664701090 O3 O 0.562207630 0.237962730 0.137401110 N1 N 0.601717000 0.457431450 0.380989260 N2 N 0.602785390 0.277062990 0.586409600 N3 N 0.602543480 0.265464750 0.210897080 N4 N 0.520887920 0.457254750 0.381075100 N5 N 0.521956260 0.276886460 0.586495670 N6 N 0.521714290 0.265288200 0.210982960 #END data_T2_01447 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 24.5711 _cell_length_b 15.0166 _cell_length_c 11.7261 _cell_angle_alpha 90.0 _cell_angle_beta 129.5503 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329962660 0.869614210 0.091852500 C2 C 0.365791810 0.794626520 0.072991830 C3 C 0.415205190 0.805329420 0.052174170 C4 C 0.441730160 0.728380840 0.037283540 C5 C 0.500669840 0.624629990 0.007180540 C6 C 0.250504080 0.855727710 -0.028984400 C7 C 0.202953140 0.917816560 -0.135587270 C8 C 0.132492860 0.892266840 -0.236267660 C9 C 0.012447100 0.883378850 -0.424678060 C10 C 0.345742500 0.851852800 0.238804480 C11 C 0.378297910 0.910668740 0.357390980 C12 C 0.387968810 0.881842840 0.481957210 C13 C 0.415815960 0.866905970 0.709262370 C14 C 0.289229660 0.713677180 0.102430490 C15 C 0.343628890 0.709781090 0.078747470 C16 C 0.370122970 0.632742410 0.063881790 C17 C 0.419515760 0.643338150 0.043052630 C18 C 0.228340970 0.770881710 -0.023228970 C19 C 0.157870540 0.745227680 -0.123879530 C20 C 0.110278260 0.807223960 -0.230499010 C21 C 0.323579470 0.767006730 0.244560160 C22 C 0.333215410 0.738080860 0.369098360 C23 C 0.365754480 0.796800340 0.487726370 H1 H 0.347178490 0.935516100 0.087379850 H2 H 0.432324130 0.870858270 0.047743860 H3 H 0.220072650 0.983343030 -0.140025260 H4 H 0.395417860 0.976192590 0.352943630 H5 H 0.516740500 0.762072120 0.006418830 H6 H 0.069770520 0.998960610 -0.388938770 H7 H 0.439066640 0.983869870 0.649181330 H8 H 0.272015730 0.647772840 0.106899110 H9 H 0.353009060 0.567217290 0.068341800 H10 H 0.140757170 0.679700230 -0.119427110 H11 H 0.316102080 0.672550840 0.373541060 H12 H 0.452309690 0.515413450 0.023151240 H13 H 0.005338940 0.752302670 -0.372205160 H14 H 0.374634380 0.737211760 0.665912500 O1 O 0.539352150 0.590816960 -0.011035850 O2 O -0.047714410 0.901957950 -0.530300250 O3 O 0.437338900 0.882132730 0.833204520 N1 N 0.490575120 0.715046070 0.015615590 N2 N 0.072487140 0.936623590 -0.354209820 N3 N 0.417899550 0.922518670 0.616809550 N4 N 0.455874460 0.582202570 0.024627450 N5 N 0.037786460 0.803779840 -0.345198690 N6 N 0.383198990 0.789674810 0.625821140 #END data_T2_01448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8678 _cell_length_b 17.9588 _cell_length_c 14.7856 _cell_angle_alpha 90.0 _cell_angle_beta 115.7181 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247731920 0.492063930 0.653561860 C2 C 0.279274830 0.515452970 0.583640340 C3 C 0.344550660 0.498361630 0.596137920 C4 C 0.363787700 0.524931130 0.523899960 C5 C 0.419400700 0.554919640 0.427581260 C6 C 0.225227290 0.563997740 0.685708420 C7 C 0.245053660 0.587742300 0.784053170 C8 C 0.218824440 0.655151620 0.797678210 C9 C 0.190522340 0.760501840 0.859820100 C10 C 0.182656230 0.449846780 0.588235130 C11 C 0.166699910 0.377598420 0.604596850 C12 C 0.104683060 0.348989750 0.536215260 C13 C 0.010333510 0.277128970 0.447003070 C14 C 0.165794630 0.569734180 0.502803000 C15 C 0.234692570 0.557713380 0.501612320 C16 C 0.253864530 0.584324960 0.429281930 C17 C 0.319101810 0.567289750 0.441681190 C18 C 0.180644810 0.606258520 0.603679940 C19 C 0.154366680 0.673706550 0.617195350 C20 C 0.174138530 0.697510540 0.715459430 C21 C 0.138073710 0.492107490 0.506206480 C22 C 0.076013440 0.463562320 0.437740110 C23 C 0.059997210 0.391348260 0.453996680 H1 H 0.282362650 0.459239190 0.717275930 H2 H 0.378976960 0.465717410 0.659485870 H3 H 0.279484120 0.555101140 0.847401220 H4 H 0.201135210 0.344961000 0.667945290 H5 H 0.466236000 0.491459990 0.559540060 H6 H 0.256691790 0.679666970 0.955255850 H7 H 0.091740600 0.237139390 0.577312010 H8 H 0.131167500 0.602560430 0.439087660 H9 H 0.219428610 0.616956870 0.365927690 H10 H 0.119934830 0.706341470 0.553841230 H11 H 0.041586240 0.496201200 0.374386570 H12 H 0.336628770 0.614317450 0.321072050 H13 H 0.127083280 0.802524060 0.716788250 H14 H -0.037867380 0.359997530 0.338845070 O1 O 0.462450430 0.559784240 0.397092650 O2 O 0.187221460 0.806977090 0.916839070 O3 O -0.029425770 0.225744720 0.420428920 N1 N 0.423750630 0.518377860 0.513427730 N2 N 0.227753570 0.694429420 0.883574360 N3 N 0.073452240 0.280506210 0.530070910 N4 N 0.353947620 0.584545410 0.384995420 N5 N 0.157950890 0.760597300 0.755142040 N6 N 0.003649400 0.346673950 0.401638310 #END data_T2_01449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0095 _cell_length_b 12.4941 _cell_length_c 30.2185 _cell_angle_alpha 90.0 _cell_angle_beta 126.6794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366261220 0.851227130 0.690466130 C2 C 0.304279100 0.767495930 0.670787220 C3 C 0.312563370 0.671153900 0.696998970 C4 C 0.249061150 0.605615290 0.672412220 C5 C 0.163204660 0.471190860 0.649206990 C6 C 0.371642470 0.867611760 0.642740090 C7 C 0.436582020 0.855457970 0.645359760 C8 C 0.429747350 0.874138610 0.597177330 C9 C 0.448474160 0.895156040 0.530430360 C10 C 0.335523280 0.956094280 0.696070560 C11 C 0.370076490 1.018316200 0.743538500 C12 C 0.332845520 1.111383970 0.740216600 C13 C 0.295470740 1.269685940 0.756264410 C14 C 0.238546190 0.906079470 0.600088260 C15 C 0.234789280 0.797341350 0.621612560 C16 C 0.171211720 0.731863180 0.596971140 C17 C 0.179409740 0.635530090 0.623123250 C18 C 0.302152220 0.897457230 0.593565060 C19 C 0.295228820 0.916167730 0.545330880 C20 C 0.360095860 0.904053280 0.547888160 C21 C 0.266032920 0.985939820 0.646895550 C22 C 0.228724150 1.079025580 0.643510120 C23 C 0.263194270 1.141298770 0.690927750 H1 H 0.420236110 0.828041460 0.728661970 H2 H 0.366230930 0.648113890 0.734979650 H3 H 0.490248400 0.832409840 0.683339240 H4 H 0.423741640 0.995258600 0.781516500 H5 H 0.275975400 0.462239950 0.720354590 H6 H 0.537142040 0.850391930 0.611615890 H7 H 0.397058890 1.193251630 0.818367650 H8 H 0.184569590 0.929258170 0.561891950 H9 H 0.117543880 0.754922350 0.558995840 H10 H 0.241559820 0.939218930 0.507354380 H11 H 0.175054030 1.102067640 0.605532000 H12 H 0.073957820 0.549004790 0.577396360 H13 H 0.335125000 0.937159170 0.468657740 H14 H 0.195041990 1.280017740 0.675408990 O1 O 0.135023660 0.388697450 0.650001830 O2 O 0.478050620 0.898522050 0.507182500 O3 O 0.294056240 1.348835800 0.778738540 N1 N 0.237601210 0.506370470 0.687142350 N2 N 0.481890280 0.869427320 0.585427580 N3 N 0.350871000 1.190148720 0.778814300 N4 N 0.128800140 0.553099840 0.610149030 N5 N 0.373089090 0.916156040 0.508434100 N6 N 0.242069640 1.236877660 0.701820840 #END data_T2_01450 loop_ _symmetry_equiv_pos_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 12.4422 _cell_length_b 26.702 _cell_length_c 7.2087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775278410 0.128238770 0.410832000 C2 C 0.879668600 0.102965200 0.472482970 C3 C 0.941955920 0.070563160 0.366125590 C4 C 1.034573550 0.051412570 0.447718690 C5 C 1.192261670 0.010271980 0.516261820 C6 C 0.690081390 0.113345490 0.553528210 C7 C 0.592918540 0.089666690 0.515339340 C8 C 0.526048740 0.079247270 0.665114720 C9 C 0.389397500 0.054227350 0.859478790 C10 C 0.792974530 0.184547920 0.435156000 C11 C 0.782372030 0.220736050 0.297418080 C12 C 0.802092440 0.270196650 0.347615460 C13 C 0.825257520 0.355690150 0.358197620 C14 C 0.829216010 0.151834620 0.745234490 C15 C 0.909015960 0.115803800 0.654431690 C16 C 1.001652580 0.096678510 0.736233510 C17 C 1.063989220 0.064281020 0.630090360 C18 C 0.719428910 0.126184110 0.735478180 C19 C 0.652616030 0.115782260 0.885451090 C20 C 0.555464320 0.092115630 0.847486970 C21 C 0.822322200 0.197386590 0.617106010 C22 C 0.842069000 0.246851410 0.667527930 C23 C 0.831508040 0.283065120 0.529986700 H1 H 0.752485410 0.118265160 0.269504740 H2 H 0.919290800 0.060653140 0.225599830 H3 H 0.570256760 0.079753050 0.374815450 H4 H 0.759713750 0.210818120 0.156896500 H5 H 1.116647720 0.002576020 0.257004020 H6 H 0.381618970 0.042822020 0.571217440 H7 H 0.780672370 0.318804530 0.112290140 H8 H 0.852013800 0.161805570 0.886562020 H9 H 1.024318610 0.106599060 0.876748670 H10 H 0.675285280 0.125699260 1.025968140 H11 H 0.864741220 0.256764170 0.808047790 H12 H 1.201965270 0.039899690 0.785956530 H13 H 0.466934830 0.080146570 1.100170230 H14 H 0.865987700 0.356128340 0.641244010 O1 O 1.271220250 -0.016000270 0.503757750 O2 O 0.305803280 0.036865760 0.916453740 O3 O 0.829946410 0.399348240 0.313678550 N1 N 1.113261130 0.018868470 0.382689470 N2 N 0.425732380 0.056507470 0.676603640 N3 N 0.798966270 0.314657810 0.247345850 N4 N 1.159210740 0.038970080 0.667568650 N5 N 0.471682220 0.076608760 0.961483150 N6 N 0.844916310 0.334759260 0.532225420 #END data_T2_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 _cell_length_a 12.646 _cell_length_b 19.403 _cell_length_c 11.5623 _cell_angle_alpha 90.0 _cell_angle_beta 116.196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011718810 0.136430770 0.925968030 C2 C 0.043812070 0.209553650 0.903342640 C3 C 0.082035220 0.228910330 0.812131110 C4 C 0.106885310 0.298344240 0.806652430 C5 C 0.158614160 0.404629830 0.759124700 C6 C 0.089644180 0.120434350 1.068157920 C7 C 0.166430160 0.064840770 1.115568330 C8 C 0.229838790 0.059305380 1.248740850 C9 C 0.352711800 0.027229100 1.457089450 C10 C -0.114610240 0.140220720 0.910712430 C11 C -0.209578710 0.101285290 0.825699560 C12 C -0.317966390 0.112416240 0.826408680 C13 C -0.512159930 0.111102340 0.790279300 C14 C -0.012108030 0.225510680 1.078515100 C15 C 0.030847720 0.258022030 0.986343710 C16 C 0.055664110 0.327501620 0.980966230 C17 C 0.093890760 0.346925320 0.889846390 C18 C 0.076679930 0.168903060 1.151159620 C19 C 0.140058840 0.163433190 1.284405090 C20 C 0.216844580 0.107886540 1.331935250 C21 C -0.127574660 0.188689510 0.993714030 C22 C -0.235949670 0.199877100 0.994535610 C23 C -0.330960970 0.160997200 0.909602460 H1 H 0.021790980 0.098784840 0.861496500 H2 H 0.092035200 0.191475850 0.748023850 H3 H 0.176437340 0.027409130 1.051461190 H4 H -0.199562860 0.063856800 0.761592910 H5 H 0.164037290 0.315278270 0.659018180 H6 H 0.341724730 -0.030236910 1.298006550 H7 H -0.450058370 0.046562210 0.687526420 H8 H -0.022175760 0.263159750 1.142984580 H9 H 0.045639230 0.364932590 1.045063350 H10 H 0.130041050 0.200866930 1.348502400 H11 H -0.245958630 0.237313780 1.058634030 H12 H 0.126348080 0.456183380 0.900314730 H13 H 0.304034110 0.110667160 1.539304040 H14 H -0.487747040 0.187466350 0.928825150 O1 O 0.190768220 0.449910260 0.709906950 O2 O 0.424137910 -0.003905490 1.549176030 O3 O -0.615816310 0.096971600 0.747340650 N1 N 0.145935260 0.334554930 0.729064990 N2 N 0.312154380 0.011370420 1.326765420 N3 N -0.428455900 0.083191360 0.755762740 N4 N 0.125636680 0.410442470 0.859020620 N5 N 0.291856460 0.087258220 1.456721210 N6 N -0.448754210 0.159079240 0.885718400 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.0711 _cell_length_b 19.7733 _cell_length_c 7.2231 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.925337060 0.214973660 0.814910370 C2 C 0.861867690 0.251749950 0.896342250 C3 C 0.808484460 0.282657760 0.795837030 C4 C 0.755089870 0.313578650 0.896114730 C5 C 0.656552630 0.370655850 0.993526830 C6 C 0.990099720 0.249590270 0.896344190 C7 C 1.044564220 0.278691430 0.795840200 C8 C 1.099043160 0.307797340 0.896122450 C9 C 1.199590000 0.361514740 0.993538270 C10 C 0.924040370 0.143571020 0.896340960 C11 C 0.922930070 0.083528300 0.795835360 C12 C 0.921814510 0.023469940 0.896114200 C13 C 0.919752490 -0.087372940 0.993524440 C14 C 0.925335920 0.214972910 1.172149660 C15 C 0.861867160 0.251749440 1.090716500 C16 C 0.808483230 0.282656830 1.191220150 C17 C 0.755089290 0.313578120 1.090940870 C18 C 0.990099210 0.249589880 1.090719690 C19 C 1.044562860 0.278690570 1.191227470 C20 C 1.099042690 0.307797000 1.090949000 C21 C 0.924039780 0.143570550 1.090716600 C22 C 0.922928840 0.083527520 1.191220410 C23 C 0.921813940 0.023469360 1.090939910 H1 H 0.925335820 0.214975740 0.663931530 H2 H 0.808485040 0.282650710 0.645720130 H3 H 1.044562390 0.278689190 0.645723300 H4 H 0.922925660 0.083531790 0.645718310 H5 H 0.679265060 0.357500240 0.710989360 H6 H 1.176420430 0.349125170 0.710999700 H7 H 0.920213050 -0.061823650 0.710987440 H8 H 0.925333810 0.214974230 1.323128500 H9 H 0.808482520 0.282649150 1.341337040 H10 H 1.044559830 0.278687620 1.341344380 H11 H 0.922923610 0.083530330 1.341337440 H12 H 0.679263310 0.357498890 1.276064820 H13 H 1.176419910 0.349122720 1.276075440 H14 H 0.920212860 -0.061825040 1.276063310 O1 O 0.602137180 0.402175740 0.993526430 O2 O 1.255121740 0.391168260 0.993540270 O3 O 0.918601480 -0.148583560 0.993523660 N1 N 0.695164280 0.348283320 0.841360320 N2 N 1.160191570 0.340458110 0.841370230 N3 N 0.920562390 -0.043935660 0.841358510 N4 N 0.695163390 0.348282440 1.145694400 N5 N 1.160190510 0.340457670 1.145704450 N6 N 0.920561250 -0.043936290 1.145692990 #END data_T2_01453 loop_ _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 9.7535 _cell_length_b 26.0523 _cell_length_c 22.227 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476223360 0.425821530 0.922380810 C2 C 0.374300600 0.388427110 0.893835270 C3 C 0.232087980 0.392543000 0.895589020 C4 C 0.156984990 0.354408490 0.866719310 C5 C -0.010935190 0.302466210 0.826817080 C6 C 0.565896120 0.393790920 0.964552870 C7 C 0.584812740 0.402413260 1.025787870 C8 C 0.670886230 0.368789460 1.056408960 C9 C 0.800430670 0.325177860 1.126294210 C10 C 0.570166950 0.443852730 0.871486480 C11 C 0.592630170 0.494567170 0.854451540 C12 C 0.682240180 0.503045240 0.806781160 C13 C 0.818305180 0.537135920 0.732170230 C14 C 0.595678210 0.350660780 0.867892610 C15 C 0.439296340 0.347532120 0.864188180 C16 C 0.364297650 0.309357090 0.835282850 C17 C 0.222131770 0.313418430 0.837003250 C18 C 0.630892200 0.352895610 0.934905650 C19 C 0.717023540 0.319226420 0.965481040 C20 C 0.736033120 0.327799220 1.026692990 C21 C 0.635163030 0.402957440 0.841839150 C22 C 0.724840340 0.411380770 0.794145170 C23 C 0.747386890 0.462055290 0.777065160 H1 H 0.425734320 0.457585560 0.945408950 H2 H 0.181898630 0.424130230 0.918481880 H3 H 0.534615190 0.433998040 1.048681920 H4 H 0.542423280 0.526149050 0.877347210 H5 H -0.059199280 0.369158730 0.875683450 H6 H 0.683619120 0.389954580 1.149854020 H7 H 0.699951990 0.583997700 0.789028560 H8 H 0.646159050 0.318894980 0.844864390 H9 H 0.414500960 0.277777120 0.812382130 H10 H 0.767218860 0.287644050 0.942581510 H11 H 0.775026950 0.379795440 0.771247430 H12 H 0.129752770 0.250270710 0.789494800 H13 H 0.872574130 0.271067090 1.063665430 H14 H 0.888906510 0.465109650 0.702840710 O1 O -0.121654280 0.285100040 0.812986680 O2 O 0.854001480 0.312417750 1.173089810 O3 O 0.875438210 0.567279220 0.699165790 N1 N 0.016752140 0.346807170 0.859836000 N2 N 0.711558550 0.366254810 1.116293140 N3 N 0.726868970 0.547759870 0.778796410 N4 N 0.118516720 0.282777430 0.813417130 N5 N 0.813322530 0.302224820 1.069874380 N6 N 0.828633090 0.483729920 0.732377450 #END data_T2_01454 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 22.452 _cell_length_b 22.452 _cell_length_c 22.452 _cell_angle_alpha 118.0048 _cell_angle_beta 118.0048 _cell_angle_gamma 118.0048 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926373850 0.168209920 0.804570220 C2 C 0.869863480 0.096084620 0.805179140 C3 C 0.793028220 -0.030807470 0.721517360 C4 C 0.751043990 -0.078994150 0.737890750 C5 C 0.658309930 -0.202314510 0.724409070 C6 C 0.861971040 0.181111910 0.768890180 C7 C 0.778477600 0.125713840 0.654692130 C8 C 0.729850660 0.149053250 0.640536400 C9 C 0.624877730 0.157752490 0.570726480 C10 C 1.089743510 0.323246670 0.961394360 C11 C 1.197770510 0.387340590 1.009069040 C12 C 1.340708170 0.530194210 1.156824330 C13 C 1.589284650 0.759464580 1.385836780 C14 C 0.988430230 0.308298820 0.982588960 C15 C 0.903628620 0.172307360 0.902039460 C16 C 0.861710790 0.124239460 0.918544000 C17 C 0.784887690 -0.002594200 0.834976300 C18 C 0.895736170 0.257334970 0.865750930 C19 C 0.847160770 0.280762200 0.851720780 C20 C 0.763694010 0.225453090 0.737621810 C21 C 1.123508830 0.399469860 1.058255330 C22 C 1.266453080 0.542388000 1.206096400 C23 C 1.374551870 0.606594090 1.253909740 H1 H 0.900143690 0.109000480 0.729332450 H2 H 0.766966640 -0.089661910 0.646723350 H3 H 0.752406200 0.066849500 0.579891050 H4 H 1.171687360 0.328464630 0.934259400 H5 H 0.634505520 -0.275880320 0.597912240 H6 H 0.603911200 0.053774980 0.457224650 H7 H 1.486810970 0.604618720 1.203450620 H8 H 1.014653640 0.367500240 1.057822290 H9 H 0.887803130 0.183119390 0.993361970 H10 H 0.873243450 0.339632430 0.926531780 H11 H 1.292524000 0.601246920 1.280898830 H12 H 0.732665650 -0.054289580 0.879499720 H13 H 0.702073560 0.275368510 0.738813690 H14 H 1.584971090 0.826210660 1.485037880 O1 O 0.597754690 -0.291511080 0.690157480 O2 O 0.557586190 0.141484750 0.505384580 O3 O 1.717212620 0.864971790 1.485501800 N1 N 0.674860320 -0.198682060 0.672897470 N2 N 0.646225130 0.109654770 0.541287770 N3 N 1.472070690 0.624917660 1.239286360 N4 N 0.727726950 -0.079339110 0.824552930 N5 N 0.699090910 0.228996920 0.692942670 N6 N 1.524936920 0.744260180 1.390941740 #END data_T2_01455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9478 _cell_length_b 8.4329 _cell_length_c 39.6279 _cell_angle_alpha 90.0 _cell_angle_beta 56.2571 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437494380 0.478001960 0.871005900 C2 C 0.451335900 0.317558340 0.886850740 C3 C 0.461376060 0.293727100 0.920140280 C4 C 0.473273960 0.137875930 0.929719720 C5 C 0.494457340 -0.092130320 0.957747940 C6 C 0.579071140 0.486231790 0.826493020 C7 C 0.696561960 0.604254860 0.809018400 C8 C 0.815919370 0.590294930 0.767822120 C9 C 1.035400930 0.622163280 0.702143930 C10 C 0.284292390 0.469615110 0.870823630 C11 C 0.153893900 0.573626160 0.890637600 C12 C 0.025298120 0.545643080 0.886741950 C13 C -0.212843780 0.551624230 0.889907280 C14 C 0.440768120 0.243148600 0.828814070 C15 C 0.453117020 0.189774580 0.863894100 C16 C 0.464999170 0.033797630 0.873443470 C17 C 0.475059130 0.009795030 0.906709740 C18 C 0.580852530 0.358447160 0.803536200 C19 C 0.700185100 0.344322460 0.762321150 C20 C 0.817705060 0.462213780 0.744812000 C21 C 0.286073530 0.341830320 0.847866850 C22 C 0.157517370 0.313695320 0.843940540 C23 C 0.027083190 0.417562520 0.863732000 H1 H 0.436112780 0.577253850 0.888837880 H2 H 0.459984750 0.392420700 0.937870740 H3 H 0.695178440 0.702942160 0.826749390 H4 H 0.152519970 0.672306440 0.908369130 H5 H 0.487190200 0.131866730 0.982005290 H6 H 0.982415230 0.785812880 0.747998410 H7 H -0.160352700 0.721207920 0.919902370 H8 H 0.442153500 0.143890120 0.810983240 H9 H 0.466358870 -0.064886470 0.855714900 H10 H 0.701552520 0.245632200 0.744593100 H11 H 0.158894800 0.214998330 0.826212800 H12 H 0.492368240 -0.239620430 0.915266910 H13 H 0.987592180 0.414327850 0.681259570 H14 H -0.155173090 0.349722550 0.853163220 O1 O 0.505662150 -0.183782220 0.979579550 O2 O 1.156095660 0.675142530 0.672226050 O3 O -0.344858630 0.590275490 0.898014490 N1 N 0.485096320 0.072943640 0.960229690 N2 N 0.948336460 0.684623460 0.741344120 N3 N -0.120563970 0.624222540 0.902129310 N4 N 0.487884820 -0.127128950 0.924286230 N5 N 0.951125730 0.484550300 0.705400680 N6 N -0.117775220 0.424149180 0.866185890 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.4028 _cell_length_b 14.7679 _cell_length_c 12.3739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250045420 0.398734190 0.506962540 C2 C 0.355350850 0.411588370 0.511767710 C3 C 0.421765030 0.345915510 0.488710840 C4 C 0.514505250 0.371119710 0.497819900 C5 C 0.674180110 0.377952880 0.500609820 C6 C 0.213205910 0.424110230 0.618885050 C7 C 0.160077650 0.368963670 0.685929790 C8 C 0.133241880 0.404702120 0.785152670 C9 C 0.072227900 0.430979610 0.954237020 C10 C 0.213581990 0.471089480 0.429348540 C11 C 0.160803340 0.455442160 0.337000020 C12 C 0.134324700 0.530687450 0.276786930 C13 C 0.073974780 0.629878090 0.151614850 C14 C 0.296848250 0.560439170 0.564179450 C15 C 0.380816140 0.499572280 0.542899450 C16 C 0.473565080 0.524886430 0.552036920 C17 C 0.540029790 0.459308160 0.529023930 C18 C 0.238671420 0.512094650 0.650017140 C19 C 0.211878420 0.547936430 0.749256520 C20 C 0.158766510 0.492890680 0.816357110 C21 C 0.239047560 0.559073990 0.460480480 C22 C 0.212603750 0.634413870 0.400326610 C23 C 0.159849140 0.618875740 0.307990860 H1 H 0.230268390 0.330392310 0.482781870 H2 H 0.402092710 0.277968500 0.464658340 H3 H 0.140411250 0.301014050 0.661881270 H4 H 0.141143640 0.387489390 0.312956460 H5 H 0.603302230 0.258650180 0.458309760 H6 H 0.052205520 0.307199680 0.873601420 H7 H 0.053827890 0.489286060 0.138796890 H8 H 0.316631260 0.628779060 0.588361500 H9 H 0.493227520 0.592840760 0.576070830 H10 H 0.231546660 0.615888190 0.773294360 H11 H 0.232278310 0.702362630 0.424369820 H12 H 0.677334030 0.514432680 0.548814390 H13 H 0.126235270 0.562982960 0.964105770 H14 H 0.127858010 0.745068900 0.229302910 O1 O 0.755310080 0.357376250 0.493534310 O2 O 0.031471760 0.421146950 1.038986510 O3 O 0.033613810 0.660303210 0.073864620 N1 N 0.596672420 0.323678490 0.481249280 N2 N 0.081195590 0.369086330 0.869714060 N3 N 0.082688570 0.539408370 0.182410910 N4 N 0.636543760 0.461435970 0.529992450 N5 N 0.121067420 0.506843650 0.918457660 N6 N 0.122560400 0.677165890 0.231154230 #END data_T2_01457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.1139 _cell_length_b 7.8498 _cell_length_c 41.4681 _cell_angle_alpha 90.0 _cell_angle_beta 137.7442 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277421470 1.143868750 0.601465030 C2 C 0.327865320 1.009343140 0.607040270 C3 C 0.402164640 1.035720340 0.626708100 C4 C 0.438608400 0.896317000 0.628592540 C5 C 0.522394250 0.711416240 0.639826220 C6 C 0.197902000 1.146829000 0.548164280 C7 C 0.162897970 1.288837270 0.518310860 C8 C 0.090011300 1.265089770 0.470665540 C9 C -0.027975240 1.293639170 0.390495550 C10 C 0.260425950 1.073736500 0.627560070 C11 C 0.278024260 1.154253190 0.664478870 C12 C 0.257759360 1.068994030 0.683624440 C13 C 0.236895180 0.984013050 0.726724770 C14 C 0.210047400 0.848926780 0.569826370 C15 C 0.291206930 0.848865010 0.589825640 C16 C 0.327596730 0.709286300 0.591691280 C17 C 0.401864840 0.735465740 0.611337940 C18 C 0.161243360 0.986349870 0.530949480 C19 C 0.088329430 0.962399670 0.483293720 C20 C 0.053267570 1.104238270 0.453410760 C21 C 0.223767360 0.913257160 0.610345350 C22 C 0.203455990 0.827817540 0.629461820 C23 C 0.221015850 0.908143120 0.666369890 H1 H 0.305897370 1.268517270 0.614836370 H2 H 0.430475740 1.159658980 0.640006420 H3 H 0.191211730 1.412773440 0.531608120 H4 H 0.306340880 1.278186830 0.677774710 H5 H 0.552133790 0.968763670 0.660271530 H6 H 0.048265570 1.501793760 0.432010060 H7 H 0.290771030 1.218313560 0.739831810 H8 H 0.181575050 0.724274730 0.556455050 H9 H 0.299285150 0.585347200 0.578399760 H10 H 0.060020390 0.838458160 0.470001110 H11 H 0.175149400 0.703873700 0.616167590 H12 H 0.445562480 0.502229180 0.610226040 H13 H -0.058307070 1.035260320 0.381964500 H14 H 0.184198060 0.751780400 0.689785580 O1 O 0.578809100 0.653721400 0.650794220 O2 O -0.082992740 1.353824930 0.350989440 O3 O 0.235531260 0.981483440 0.755296050 N1 N 0.511062170 0.877985290 0.645523730 N2 N 0.039756160 1.376568920 0.432009410 N3 N 0.266568580 1.111431100 0.719929660 N4 N 0.453665740 0.626722740 0.618570650 N5 N -0.017640110 1.125306070 0.405056200 N6 N 0.209172340 0.860167920 0.692976540 #END data_T2_01458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.5778 _cell_length_b 12.5043 _cell_length_c 24.0751 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025853370 0.700344880 0.170233610 C2 C 0.069517380 0.616351040 0.136803660 C3 C 0.096071880 0.518869280 0.156867590 C4 C 0.134692240 0.453255860 0.119683470 C5 C 0.200719230 0.318248700 0.076052850 C6 C 0.071418400 0.804123750 0.165230650 C7 C 0.099582490 0.864564410 0.209203870 C8 C 0.139804240 0.956912600 0.195932930 C9 C 0.208775060 1.113429060 0.196435130 C10 C -0.048723060 0.719352740 0.139011320 C11 C -0.121578160 0.708471470 0.160931500 C12 C -0.182399020 0.729470940 0.125601460 C13 C -0.299911100 0.754300820 0.085390450 C14 C 0.047295290 0.757076630 0.068377750 C15 C 0.081183840 0.647219010 0.081383800 C16 C 0.119803110 0.581658580 0.044136180 C17 C 0.146385790 0.484195500 0.064134750 C18 C 0.083085050 0.834991900 0.109810440 C19 C 0.123314030 0.927354160 0.096471250 C20 C 0.151498040 0.987852430 0.140384140 C21 C -0.037056500 0.750220830 0.083591040 C22 C -0.097846630 0.771261050 0.048199550 C23 C -0.170705540 0.760410540 0.070052850 H1 H 0.016793350 0.676365800 0.213280430 H2 H 0.087053500 0.495030780 0.199668060 H3 H 0.090569370 0.840721830 0.252004320 H4 H -0.130584990 0.684624470 0.203732040 H5 H 0.169889600 0.308063130 0.160264440 H6 H 0.177257750 1.036058250 0.270474810 H7 H -0.288436220 0.707251920 0.168810530 H8 H 0.056358980 0.781050430 0.025330560 H9 H 0.128805110 0.605498520 0.001334090 H10 H 0.132321230 0.951190170 0.053669140 H11 H -0.088833120 0.795093240 0.005397550 H12 H 0.203805880 0.397800630 -0.000849550 H13 H 0.211172870 1.125797710 0.109360890 H14 H -0.254519890 0.796991780 0.007696780 O1 O 0.233952570 0.235150260 0.067296410 O2 O 0.243622070 1.191330230 0.212050430 O3 O -0.368033940 0.759451640 0.078519570 N1 N 0.167996530 0.353048090 0.125650980 N2 N 0.174898150 1.033996450 0.228739980 N3 N -0.260702460 0.726469900 0.133650230 N4 N 0.186262750 0.401378330 0.038879420 N5 N 0.193164850 1.082326440 0.141968400 N6 N -0.242435960 0.774799810 0.046878520 #END data_T2_01459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.5008 _cell_length_b 10.2612 _cell_length_c 41.6109 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512305110 0.680616180 0.672502480 C2 C 0.510439110 0.645819900 0.636770710 C3 C 0.542203350 0.707503040 0.612433290 C4 C 0.534377120 0.661106210 0.581305250 C5 C 0.537209380 0.622681860 0.526816610 C6 C 0.448064700 0.708636370 0.682350680 C7 C 0.427365380 0.823161580 0.696344830 C8 C 0.367066050 0.829608760 0.703559730 C9 C 0.273063230 0.888700810 0.719837320 C10 C 0.530247870 0.555865850 0.690134910 C11 C 0.578665180 0.541921420 0.710663590 C12 C 0.587502090 0.419867010 0.724412130 C13 C 0.621098150 0.241795690 0.752746530 C14 C 0.441866250 0.488299590 0.660434110 C15 C 0.472113260 0.541180170 0.630204360 C16 C 0.464243490 0.494651960 0.599076370 C17 C 0.495962210 0.556223160 0.574723620 C18 C 0.409738540 0.603996100 0.675784260 C19 C 0.349404740 0.610308250 0.682987710 C20 C 0.328650920 0.724725770 0.696978060 C21 C 0.491921760 0.451225390 0.683568490 C22 C 0.500704870 0.329069450 0.697306550 C23 C 0.549087270 0.314984140 0.717830520 H1 H 0.542074470 0.761895400 0.677601780 H2 H 0.571806130 0.788308910 0.617506780 H3 H 0.456967100 0.903971620 0.701416060 H4 H 0.608265520 0.622736670 0.715732260 H5 H 0.587839290 0.771552110 0.548162020 H6 H 0.346014200 1.015087730 0.724875980 H7 H 0.664644400 0.422846500 0.754996390 H8 H 0.412096950 0.407022480 0.655332630 H9 H 0.434647660 0.413829460 0.594007130 H10 H 0.319807840 0.529489890 0.677916270 H11 H 0.471106330 0.248256370 0.692232670 H12 H 0.476420260 0.467348590 0.529072520 H13 H 0.234595030 0.710883450 0.705787220 H14 H 0.553224540 0.118643510 0.735907430 O1 O 0.549380530 0.630422290 0.498543490 O2 O 0.231760760 0.950283750 0.730649110 O3 O 0.650263850 0.172412410 0.770206540 N1 N 0.558580260 0.699098740 0.552020910 N2 N 0.332378760 0.926905720 0.717312410 N3 N 0.630408420 0.372945980 0.745494320 N4 N 0.498573080 0.535262960 0.541739890 N5 N 0.272371420 0.763070280 0.707031200 N6 N 0.570401180 0.209110130 0.735213130 #END data_T2_01460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.265 _cell_length_b 18.807 _cell_length_c 14.7166 _cell_angle_alpha 90.0 _cell_angle_beta 130.5366 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.943449270 0.726227930 0.470993660 C2 C 0.935208100 0.660160360 0.406128740 C3 C 0.891618020 0.592698530 0.409882030 C4 C 0.891542800 0.539370240 0.344329980 C5 C 0.872432870 0.434767920 0.253622930 C6 C 1.097980640 0.753102060 0.548017780 C7 C 1.191302870 0.763800500 0.671114090 C8 C 1.328161360 0.788657100 0.724925060 C9 C 1.561750360 0.828354540 0.854498360 C10 C 0.850078640 0.782643880 0.374497060 C11 C 0.734919070 0.818160360 0.351658000 C12 C 0.663238670 0.867835600 0.259493020 C13 C 0.511945680 0.953334820 0.119649970 C14 C 1.020860250 0.751405720 0.347682350 C15 C 0.977327460 0.673859760 0.339034930 C16 C 0.977294360 0.620564750 0.273404220 C17 C 0.933760000 0.553101470 0.277080120 C18 C 1.140100460 0.766801480 0.480923670 C19 C 1.276980050 0.791666860 0.534634770 C20 C 1.370379070 0.802388280 0.657675360 C21 C 0.892198260 0.796343310 0.307402720 C22 C 0.820596080 0.846026610 0.215179680 C23 C 0.705455710 0.881566850 0.192243290 H1 H 0.910733770 0.715584630 0.523108020 H2 H 0.859077700 0.582123880 0.461692350 H3 H 1.158766810 0.753220630 0.722926220 H4 H 0.702388410 0.807574530 0.403472660 H5 H 0.820478150 0.440547360 0.364305050 H6 H 1.451544540 0.800883840 0.914405800 H7 H 0.490439560 0.915286160 0.241641220 H8 H 1.053576590 0.762044180 0.295567400 H9 H 1.009811960 0.631149960 0.221579940 H10 H 1.309501880 0.802246980 0.482812300 H11 H 0.853123910 0.856601020 0.163360090 H12 H 0.942925440 0.480373360 0.169253070 H13 H 1.573991790 0.840711520 0.719354060 H14 H 0.612888910 0.955113300 0.046590810 O1 O 0.850222540 0.373211700 0.222100010 O2 O 1.679080240 0.846497950 0.944618260 O3 O 0.416724390 0.996749830 0.060978900 N1 N 0.855207640 0.467726800 0.328508090 N2 N 1.445505360 0.804770730 0.843067220 N3 N 0.546534830 0.911796410 0.213801130 N4 N 0.921154210 0.489176120 0.223458400 N5 N 1.511452450 0.826219640 0.738017710 N6 N 0.612481560 0.933245410 0.108751240 #END data_T2_01461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 7.1198 _cell_length_b 18.5082 _cell_length_c 47.5687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956884190 0.319555470 0.877476060 C2 C 1.059739440 0.350172450 0.903072590 C3 C 0.979418460 0.391126750 0.924463950 C4 C 1.097297520 0.414002420 0.946023230 C5 C 1.228332200 0.464130710 0.985738620 C6 C 1.060588510 0.348479630 0.851658750 C7 C 0.980987460 0.388020350 0.829809250 C8 C 1.099584840 0.409473590 0.808117310 C9 C 1.231934060 0.456966560 0.768011140 C10 C 0.991462020 0.237991110 0.877896920 C11 C 0.853738100 0.184629810 0.878121340 C12 C 0.914197400 0.113159920 0.878511170 C13 C 0.939248500 -0.010844760 0.879160570 C14 C 1.309512860 0.287364510 0.877767110 C15 C 1.251604990 0.332657220 0.903230920 C16 C 1.369698600 0.355498540 0.924786060 C17 C 1.289609100 0.396446450 0.946181950 C18 C 1.252455370 0.330964410 0.851817080 C19 C 1.371271740 0.352391830 0.830131410 C20 C 1.291896950 0.391917780 0.808275990 C21 C 1.183328960 0.220475770 0.878055260 C22 C 1.244020260 0.149001580 0.878443460 C23 C 1.106508540 0.095603930 0.878669870 H1 H 0.807855020 0.333162050 0.877353750 H2 H 0.831234290 0.404646190 0.924341590 H3 H 0.832806330 0.401544780 0.829687870 H4 H 0.705560450 0.198160180 0.878001000 H5 H 0.941401500 0.476012540 0.976372820 H6 H 0.944694850 0.469447160 0.777041430 H7 H 0.676746360 0.041173940 0.878805220 H8 H 1.458544160 0.273761460 0.877890790 H9 H 1.517873340 0.341963810 0.924908460 H10 H 1.519449470 0.338862000 0.830254750 H11 H 1.392201760 0.135477700 0.878567680 H12 H 1.499183860 0.425093220 0.976833180 H13 H 1.502476800 0.418526670 0.777501310 H14 H 1.234529130 -0.009745440 0.879264950 O1 O 1.247593530 0.496660500 1.007626980 O2 O 1.251914700 0.488029620 0.745816820 O3 O 0.899982900 -0.074476530 0.879480370 N1 N 1.064457390 0.454752770 0.970083470 N2 N 1.067543690 0.448620620 0.783633660 N3 N 0.816909860 0.048022060 0.878812620 N4 N 1.364863510 0.427328870 0.970331380 N5 N 1.367950210 0.421197160 0.783881630 N6 N 1.117316550 0.020598380 0.879060640 #END data_T2_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 29.6036 _cell_length_b 14.056 _cell_length_c 20.0077 _cell_angle_alpha 90.0 _cell_angle_beta 134.2387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075176140 0.714269540 0.001430160 C2 C 0.109559180 0.720414830 0.103990460 C3 C 0.084319930 0.754637000 0.137476780 C4 C 0.123420180 0.754316680 0.233665390 C5 C 0.167498350 0.768826930 0.383822760 C6 C 0.115290320 0.770263120 -0.007060090 C7 C 0.094874050 0.846421760 -0.066965340 C8 C 0.138797060 0.888037450 -0.064194530 C9 C 0.191771090 0.979929960 -0.086450470 C10 C 0.078954520 0.610074270 -0.016373710 C11 C 0.027984990 0.551529130 -0.084083860 C12 C 0.041346790 0.458407700 -0.089114280 C13 C 0.037917530 0.301629360 -0.125764060 C14 C 0.189644460 0.652788130 0.112960790 C15 C 0.171841470 0.686962620 0.164674240 C16 C 0.211010450 0.686590870 0.260915880 C17 C 0.185847270 0.720786680 0.294490290 C18 C 0.177573050 0.736810860 0.053624140 C19 C 0.221565920 0.778374930 0.056475200 C20 C 0.201224340 0.854507650 -0.003369460 C21 C 0.141237270 0.576621850 0.044310580 C22 C 0.154676170 0.483482860 0.039355950 C23 C 0.103773720 0.424877710 -0.028289560 H1 H 0.026799230 0.740254730 -0.045703090 H2 H 0.036216470 0.780463130 0.090605400 H3 H 0.046771970 0.872252960 -0.113831670 H4 H -0.020115490 0.577366480 -0.130944460 H5 H 0.074000960 0.810242830 0.268014030 H6 H 0.096220850 1.003501580 -0.162529110 H7 H -0.044630320 0.382520560 -0.198501900 H8 H 0.238022250 0.626805830 0.160099010 H9 H 0.259109320 0.660746180 0.307778240 H10 H 0.269666150 0.752535230 0.103342490 H11 H 0.202778130 0.457649470 0.086228720 H12 H 0.255065080 0.712992310 0.444431260 H13 H 0.277284790 0.906250130 0.013886490 H14 H 0.136434020 0.285270560 -0.022085880 O1 O 0.174602600 0.786097880 0.449949880 O2 O 0.203784930 1.039922720 -0.115547870 O3 O 0.018786350 0.224304570 -0.162786940 N1 N 0.113697080 0.782750810 0.289390060 N2 N 0.134483800 0.963531220 -0.113324280 N3 N 0.002735320 0.382686520 -0.146991770 N4 N 0.211213180 0.730374190 0.384403390 N5 N 0.232000090 0.911155070 -0.018310510 N6 N 0.100251620 0.330310050 -0.051977950 #END data_T2_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 12.4083 _cell_length_b 13.2026 _cell_length_c 25.5544 _cell_angle_alpha 90.0 _cell_angle_beta 135.1215 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420877280 0.542929620 0.237077120 C2 C 0.471214650 0.579734750 0.200321170 C3 C 0.454641830 0.526930260 0.147824800 C4 C 0.508022160 0.573653100 0.120952890 C5 C 0.576030970 0.616422350 0.060178670 C6 C 0.563418900 0.546014070 0.320700260 C7 C 0.624411410 0.464843570 0.369450350 C8 C 0.755361820 0.483199730 0.443846810 C9 C 0.966507810 0.473620850 0.569962440 C10 C 0.313070850 0.624148440 0.221388630 C11 C 0.163541490 0.608684270 0.186606320 C12 C 0.083916040 0.692762790 0.177444440 C13 C -0.093576840 0.804481710 0.149341920 C14 C 0.545308990 0.720020170 0.282678660 C15 C 0.538917940 0.676089940 0.225133060 C16 C 0.592359430 0.722929530 0.198295370 C17 C 0.575882770 0.670232310 0.145822400 C18 C 0.631122840 0.642369810 0.345512360 C19 C 0.762130480 0.660844890 0.419921340 C20 C 0.823223020 0.579779020 0.468716530 C21 C 0.380774630 0.720504320 0.246200650 C22 C 0.301260060 0.804684390 0.237077200 C23 C 0.151776420 0.789341820 0.202313900 H1 H 0.368291150 0.468085900 0.217803700 H2 H 0.402340030 0.452518500 0.128659940 H3 H 0.572116910 0.390429730 0.350284890 H4 H 0.111255860 0.534267820 0.167440410 H5 H 0.469763200 0.477635540 0.040986350 H6 H 0.827236120 0.346903030 0.507695550 H7 H -0.143268500 0.649806310 0.122605000 H8 H 0.597899020 0.794862870 0.301950100 H9 H 0.644633250 0.797349670 0.217454980 H10 H 0.814411510 0.735262980 0.439080420 H11 H 0.353550380 0.879099900 0.256236200 H12 H 0.666587030 0.757754660 0.113118120 H13 H 1.024058870 0.627022600 0.579828130 H14 H 0.053556590 0.929925240 0.194738270 O1 O 0.594849930 0.613374020 0.019750140 O2 O 1.064355940 0.441668800 0.632742920 O3 O -0.210340140 0.839513060 0.126944350 N1 N 0.509661590 0.543157510 0.069438580 N2 N 0.844049660 0.420868680 0.505990280 N3 N -0.063725310 0.704192450 0.145804950 N4 N 0.615665250 0.694022030 0.108286760 N5 N 0.950054080 0.571733060 0.544838480 N6 N 0.042278760 0.855057100 0.184653020 #END data_T2_01464 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 17.5832 _cell_length_b 11.7654 _cell_length_c 26.4988 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.584366860 0.975879270 0.903790700 C2 C 0.654773640 0.962533040 0.870405080 C3 C 0.725278760 0.921446890 0.885801370 C4 C 0.782369260 0.915807700 0.849540140 C5 C 0.893602740 0.889944710 0.805171310 C6 C 0.560807080 1.100723360 0.899856690 C7 C 0.552290980 1.175871220 0.940023530 C8 C 0.530334630 1.286485430 0.928537440 C9 C 0.495676560 1.475159380 0.929892520 C10 C 0.521169460 0.907492610 0.878258540 C11 C 0.479346670 0.820133720 0.900257790 C12 C 0.424081160 0.768196060 0.870598820 C13 C 0.327951340 0.656861860 0.838413060 C14 C 0.560465680 1.038941180 0.811882960 C15 C 0.641768840 0.996845080 0.820398000 C16 C 0.698825450 0.991242100 0.784080290 C17 C 0.769334230 0.950199440 0.799416800 C18 C 0.547802280 1.135035760 0.849849300 C19 C 0.525837540 1.245667090 0.838301350 C20 C 0.517299670 1.320877560 0.878414030 C21 C 0.508164640 0.941804850 0.828251080 C22 C 0.452893360 0.889929440 0.798536230 C23 C 0.411046120 0.802587670 0.820475590 H1 H 0.594470830 0.949227730 0.942633070 H2 H 0.735316240 0.894939130 0.924421860 H3 H 0.562334150 1.149366290 0.978643750 H4 H 0.489396400 0.793632470 0.938877790 H5 H 0.885365390 0.849993430 0.882310440 H6 H 0.521055400 1.385755300 0.996493430 H7 H 0.367520980 0.636595200 0.912740630 H8 H 0.550366930 1.065592910 0.773040030 H9 H 0.688775970 1.017732940 0.745458890 H10 H 0.515793630 1.272160770 0.799679700 H11 H 0.442855730 0.916427300 0.759914370 H12 H 0.847558720 0.949743650 0.736932230 H13 H 0.483246920 1.485505630 0.851115360 H14 H 0.329713130 0.736347160 0.767362670 O1 O 0.958628650 0.866165930 0.794509210 O2 O 0.480122670 1.569849550 0.944481400 O3 O 0.278473620 0.585870180 0.834475860 N1 N 0.857637360 0.879947350 0.851884590 N2 N 0.516877550 1.381096080 0.958689090 N3 N 0.373248290 0.680370390 0.880353540 N4 N 0.837275580 0.933669950 0.773587890 N5 N 0.496516220 1.434819050 0.880392350 N6 N 0.352886860 0.734093070 0.802056700 #END data_T2_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 11.574 _cell_length_b 46.0125 _cell_length_c 16.1422 _cell_angle_alpha 90.0 _cell_angle_beta 58.5974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386895850 1.141516450 0.443944390 C2 C 0.254943230 1.149569630 0.449284550 C3 C 0.239229800 1.154098040 0.370451820 C4 C 0.110317400 1.161285870 0.390615190 C5 C -0.078182010 1.173397260 0.384604930 C6 C 0.409774450 1.164886800 0.501324670 C7 C 0.524277280 1.182301460 0.466256880 C8 C 0.525612510 1.202375460 0.530199300 C9 C 0.577494580 1.238264440 0.604984990 C10 C 0.358257930 1.113319560 0.501685020 C11 C 0.429407170 1.087371270 0.466908620 C12 C 0.387371530 1.064071480 0.531138790 C13 C 0.359203160 1.019909880 0.606454120 C14 C 0.185518020 1.146240780 0.620095080 C15 C 0.145373500 1.152140110 0.545128370 C16 C 0.016350140 1.159326770 0.565410850 C17 C 0.000492880 1.163862320 0.486681810 C18 C 0.300204000 1.167457340 0.597169080 C19 C 0.301395100 1.187530260 0.661217910 C20 C 0.415787830 1.204951990 0.626266130 C21 C 0.248687320 1.115890060 0.597529500 C22 C 0.206526380 1.092600100 0.661868560 C23 C 0.277547280 1.066647890 0.627205230 H1 H 0.472000950 1.139520330 0.369497260 H2 H 0.323853610 1.152109820 0.296432760 H3 H 0.608896920 1.180314900 0.392235630 H4 H 0.514022290 1.085386720 0.392884820 H5 H 0.111876410 1.167166000 0.257745270 H6 H 0.712155700 1.226549880 0.459506620 H7 H 0.512288200 1.026647460 0.460843340 H8 H 0.100408000 1.148237870 0.694539990 H9 H -0.068269960 1.161308970 0.639433600 H10 H 0.216770960 1.189514100 0.735238490 H11 H 0.121898010 1.094585980 0.735886900 H12 H -0.206659730 1.174638800 0.536377730 H13 H 0.393621150 1.234022390 0.738139980 H14 H 0.193753710 1.034120460 0.739476630 O1 O -0.151953400 1.179374100 0.354760380 O2 O 0.636480210 1.257368370 0.619764120 O3 O 0.373956530 0.994809570 0.621515450 N1 N 0.059942670 1.167140930 0.330751690 N2 N 0.621427200 1.222690720 0.519472380 N3 N 0.434501970 1.035708590 0.520731570 N4 N -0.111612020 1.171165530 0.480815500 N5 N 0.449872130 1.226715480 0.669536090 N6 N 0.262946680 1.039733260 0.670795440 #END data_T2_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 12.4649 _cell_length_b 22.5539 _cell_length_c 26.1025 _cell_angle_alpha 90.0 _cell_angle_beta 49.9836 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374778060 0.600001310 0.072453360 C2 C 0.273557740 0.649632820 0.088540000 C3 C 0.226696550 0.662046680 0.053592080 C4 C 0.134330510 0.709298100 0.076251720 C5 C -0.016256270 0.781306140 0.092912150 C6 C 0.496707620 0.630010360 0.062825200 C7 C 0.637531090 0.625927970 0.006244660 C8 C 0.732887730 0.656674070 0.007271900 C9 C 0.928742360 0.698212850 -0.015986640 C10 C 0.298700640 0.562728240 0.136099310 C11 C 0.272981040 0.502077640 0.141136310 C12 C 0.201744690 0.476243280 0.203796150 C13 C 0.090129740 0.413358740 0.294286970 C14 C 0.293829250 0.661965360 0.174960050 C15 C 0.229513500 0.683347440 0.144314020 C16 C 0.137104500 0.730626810 0.167043840 C17 C 0.090183760 0.743091090 0.132155440 C18 C 0.452663210 0.663725280 0.118599520 C19 C 0.547937910 0.694508880 0.119697600 C20 C 0.688741210 0.690467260 0.063175600 C21 C 0.254655970 0.596443130 0.191873720 C22 C 0.183388660 0.570658220 0.254588540 C23 C 0.157598030 0.510036160 0.259699760 H1 H 0.408987520 0.573815160 0.029130700 H2 H 0.260706840 0.636003200 0.010521450 H3 H 0.671540880 0.599888300 -0.036828160 H4 H 0.306990770 0.476042450 0.098060790 H5 H 0.077385790 0.719596350 0.014443280 H6 H 0.942535290 0.643519130 -0.085250990 H7 H 0.174763130 0.382743210 0.198803590 H8 H 0.259616540 0.688154430 0.218281530 H9 H 0.103082570 0.756659670 0.210122730 H10 H 0.513915570 0.720545510 0.162774340 H11 H 0.149366900 0.596699330 0.297662560 H12 H -0.050657790 0.817609980 0.176586800 H13 H 0.814492930 0.741531860 0.076892970 H14 H 0.046722170 0.480756680 0.360946920 O1 O -0.087225920 0.811740480 0.086676790 O2 O 1.049091710 0.711812260 -0.044261650 O3 O 0.040660190 0.369303140 0.328825700 N1 N 0.068575640 0.733311930 0.053677800 N2 N 0.877822500 0.662157410 -0.039578610 N3 N 0.159702200 0.418229340 0.226115910 N4 N -0.000385120 0.786099270 0.141003900 N5 N 0.808861780 0.714945100 0.047747310 N6 N 0.090741080 0.471016960 0.313442050 #END data_T2_01467 loop_ _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 18.7204 _cell_length_b 7.3759 _cell_length_c 19.0167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620241950 0.381026860 0.580056180 C2 C 0.607595150 0.382260340 0.500588290 C3 C 0.611958100 0.533009280 0.456781480 C4 C 0.598519200 0.505879450 0.385605630 C5 C 0.581473210 0.533482190 0.266189670 C6 C 0.552342370 0.302955970 0.613007310 C7 C 0.510226880 0.387016700 0.663745510 C8 C 0.450305380 0.293172240 0.687139690 C9 C 0.347484000 0.197645350 0.742259950 C10 C 0.679147370 0.241405080 0.593290790 C11 C 0.743666400 0.273729420 0.627424240 C12 C 0.790407090 0.128142520 0.634204030 C13 C 0.884441840 -0.062877360 0.658657090 C14 C 0.588581890 0.064504920 0.531385560 C15 C 0.590368950 0.210040280 0.474106680 C16 C 0.576917660 0.182690940 0.402914150 C17 C 0.581252990 0.333259020 0.359062410 C18 C 0.535115950 0.130734900 0.586525500 C19 C 0.475186070 0.036694830 0.609877500 C20 C 0.433038910 0.120551560 0.660596420 C21 C 0.661921040 0.069183860 0.566808900 C22 C 0.708625650 -0.076590480 0.573556610 C23 C 0.773140950 -0.044477570 0.607660900 H1 H 0.633621490 0.514800180 0.600623570 H2 H 0.625268810 0.666009080 0.477236250 H3 H 0.523534240 0.520022560 0.684196480 H4 H 0.756969670 0.406742440 0.647870940 H5 H 0.608452460 0.757560810 0.329148010 H6 H 0.394239140 0.450093430 0.764996720 H7 H 0.885824000 0.211601720 0.688441380 H8 H 0.575200740 -0.069263150 0.510814060 H9 H 0.563620530 0.049677130 0.382464510 H10 H 0.461885630 -0.096313050 0.589424130 H11 H 0.695320900 -0.209591670 0.553099270 H12 H 0.558373240 0.256891190 0.252161700 H13 H 0.344160340 -0.050578220 0.688011810 H14 H 0.835744060 -0.289069200 0.611456390 O1 O 0.576827510 0.596388410 0.207573200 O2 O 0.295477500 0.192540720 0.780037620 O3 O 0.941143590 -0.120694400 0.679478810 N1 N 0.598262170 0.623662210 0.328515740 N2 N 0.397884180 0.336072590 0.736195120 N3 N 0.857693410 0.112978710 0.664606220 N4 N 0.571291000 0.354015190 0.287053130 N5 N 0.370912660 0.066425940 0.694732200 N6 N 0.830722090 -0.156668290 0.623143240 #END data_T2_01468 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 17.2059 _cell_length_b 17.2059 _cell_length_c 17.2059 _cell_angle_alpha 108.0692 _cell_angle_beta 108.0692 _cell_angle_gamma 108.0692 _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 0.912544590 0.880205170 0.386091520 C2 C 0.816321830 0.857264770 0.319905530 C3 C 0.770592120 0.910517530 0.332758270 C4 C 0.683047880 0.877589870 0.264189640 C5 C 0.539718440 0.854435830 0.173193830 C6 C 0.902835560 0.799041010 0.407960090 C7 C 0.929857180 0.803321100 0.494872860 C8 C 0.915089040 0.721411350 0.500378350 C9 C 0.906081580 0.607866080 0.546087590 C10 C 0.967632950 0.879459680 0.331341780 C11 C 1.049117830 0.951371520 0.353810380 C12 C 1.088821200 0.937112980 0.294852840 C13 C 1.180342470 0.948425540 0.221586730 C14 C 0.838183940 0.726872750 0.241230280 C15 C 0.775862290 0.773836450 0.241086420 C16 C 0.688291820 0.740813220 0.172429620 C17 C 0.642494270 0.793967630 0.185187240 C18 C 0.862375650 0.715612100 0.329140510 C19 C 0.847555850 0.633615060 0.334542460 C20 C 0.874535200 0.637788790 0.421375900 C21 C 0.927173040 0.796030780 0.252522070 C22 C 0.966816960 0.781666320 0.193480980 C23 C 1.048267720 0.853490930 0.215850630 H1 H 0.943968470 0.945007520 0.447313060 H2 H 0.801847080 0.974953360 0.393628880 H3 H 0.961105630 0.867755790 0.555743220 H4 H 1.080358790 1.015804760 0.414680680 H5 H 0.626892360 0.971405260 0.299632120 H6 H 0.962307410 0.745671580 0.641017780 H7 H 1.213374560 1.057457350 0.343928200 H8 H 0.806754410 0.662070370 0.180007410 H9 H 0.657051800 0.676384390 0.111554610 H10 H 0.816309460 0.569185060 0.273667210 H11 H 0.935563230 0.717234570 0.132605850 H12 H 0.509270050 0.728866490 0.070492890 H13 H 0.844686980 0.503132650 0.411878950 H14 H 1.095753220 0.814917700 0.114789860 O1 O 0.471764780 0.864738920 0.144756640 O2 O 0.912320330 0.568254250 0.593144520 O3 O 1.242072370 0.977767450 0.202931790 N1 N 0.619617560 0.912440910 0.255073550 N2 N 0.933347940 0.701290840 0.574399960 N3 N 1.168206160 0.992919140 0.296523560 N4 N 0.556269610 0.781816250 0.131665460 N5 N 0.869999420 0.570665990 0.450991850 N6 N 1.104857710 0.862294300 0.173115210 #END data_T2_01469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.8658 _cell_length_b 14.6884 _cell_length_c 18.5356 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462036230 0.701351250 0.112269250 C2 C 0.420894790 0.775107910 0.147617670 C3 C 0.419477460 0.796191890 0.220803610 C4 C 0.378644820 0.865948300 0.242359570 C5 C 0.320480480 0.973431830 0.304690980 C6 C 0.415559210 0.638767590 0.072096800 C7 C 0.409646970 0.545180720 0.081772200 C8 C 0.364323860 0.500242610 0.039797390 C9 C 0.297881050 0.396056460 -0.015123440 C10 C 0.501716790 0.749397410 0.054254500 C11 C 0.568249650 0.748863760 0.048944920 C12 C 0.595388920 0.797007210 -0.008013780 C13 C 0.662681750 0.864615980 -0.090586280 C14 C 0.391924940 0.787939400 0.020383770 C15 C 0.382747240 0.822220560 0.097622580 C16 C 0.341880180 0.892025410 0.119107080 C17 C 0.340408600 0.913170530 0.192248270 C18 C 0.377411330 0.685880480 0.022101440 C19 C 0.332048850 0.641015350 -0.019925290 C20 C 0.326087400 0.547464760 -0.010313970 C21 C 0.463568940 0.796510430 0.004259110 C22 C 0.490651870 0.844697680 -0.052752000 C23 C 0.557152830 0.844229340 -0.058125000 H1 H 0.491665870 0.664757970 0.151104440 H2 H 0.448944920 0.759809020 0.259411210 H3 H 0.439110830 0.508798600 0.120383750 H4 H 0.597709200 0.712482220 0.087561030 H5 H 0.384931040 0.885618620 0.357220560 H6 H 0.364246010 0.357028860 0.064424410 H7 H 0.698215750 0.786009490 -0.004648410 H8 H 0.362292860 0.824535000 -0.018447670 H9 H 0.312424190 0.928413970 0.080491760 H10 H 0.302589280 0.677404620 -0.058536740 H11 H 0.461187940 0.881087160 -0.091359190 H12 H 0.274030230 1.022582400 0.211877420 H13 H 0.253345930 0.493991810 -0.080920070 H14 H 0.587314780 0.922971720 -0.149992560 O1 O 0.298917970 1.019749140 0.352948920 O2 O 0.271755040 0.325480160 -0.031625680 O3 O 0.710400990 0.888926310 -0.122341780 N1 N 0.365650330 0.903687230 0.309583760 N2 N 0.346295270 0.409253760 0.035713740 N3 N 0.658683080 0.810490160 -0.028908570 N4 N 0.305922320 0.977452140 0.231305860 N5 N 0.286566890 0.483018720 -0.042563890 N6 N 0.598954810 0.884255360 -0.107186310 #END data_T2_01470 loop_ _symmetry_equiv_pos_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 9.7716 _cell_length_b 25.816 _cell_length_c 9.4539 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900249860 0.405612100 0.581457780 C2 C 1.010215980 0.379508400 0.671901750 C3 C 1.150922160 0.382911070 0.651053780 C4 C 1.234348150 0.356197530 0.745378920 C5 C 1.413336630 0.320033510 0.869166970 C6 C 0.806160420 0.362212590 0.529707760 C7 C 0.775257390 0.351062830 0.389262070 C8 C 0.687025080 0.309797840 0.363968670 C9 C 0.549204770 0.246785760 0.267001800 C10 C 0.814639770 0.438486960 0.682904500 C11 C 0.790913900 0.491475030 0.671305450 C12 C 0.709871880 0.514363790 0.774894940 C13 C 0.585328690 0.569753490 0.915797880 C14 C 0.798283440 0.352040700 0.786373880 C15 C 0.954735710 0.350360190 0.783396780 C16 C 1.038068240 0.323619700 0.877849630 C17 C 1.178738970 0.326981590 0.857133230 C18 C 0.750679850 0.333064130 0.641203400 C19 C 0.662402550 0.291770820 0.616060390 C20 C 0.631415800 0.280581700 0.475722960 C21 C 0.759159240 0.409338540 0.794400380 C22 C 0.678059580 0.432183250 0.898102280 C23 C 0.654262750 0.485147930 0.886649020 H1 H 0.943347890 0.428251960 0.494855400 H2 H 1.193763040 0.405427140 0.564950590 H3 H 0.818106440 0.373576220 0.303157980 H4 H 0.833772210 0.513985190 0.585199890 H5 H 1.446317320 0.367371440 0.691448270 H6 H 0.655191570 0.300316500 0.140165510 H7 H 0.688295410 0.595990810 0.734150800 H8 H 0.755193760 0.329399200 0.872977500 H9 H 0.995214250 0.301112920 0.963963970 H10 H 0.619556520 0.269261390 0.702173810 H11 H 0.635222140 0.409670510 0.984213940 H12 H 1.285028210 0.282633150 1.015581400 H13 H 0.493899460 0.215578660 0.464298250 H14 H 0.527003690 0.511252230 1.058282420 O1 O 1.527534510 0.308129630 0.906669910 O2 O 0.488430310 0.220061430 0.182597810 O3 O 0.531926140 0.608410010 0.962766080 N1 N 1.375732060 0.351303620 0.755277460 N2 N 0.635739610 0.288576550 0.239614410 N3 N 0.666669140 0.565141500 0.795191790 N4 N 1.288865980 0.305665980 0.929846680 N5 N 0.548874110 0.242938640 0.414183560 N6 N 0.579803550 0.519503690 0.969761340 #END data_T2_01471 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 36.9818 _cell_length_b 22.5258 _cell_length_c 10.7225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474072170 0.113564030 0.472594190 C2 C 0.458753190 0.176592060 0.467276740 C3 C 0.431381780 0.196228060 0.388321930 C4 C 0.421214640 0.255514510 0.397882320 C5 C 0.394942470 0.347629230 0.376860190 C6 C 0.514785190 0.119451770 0.450639740 C7 C 0.534540140 0.091035730 0.357679000 C8 C 0.571509710 0.102255180 0.353242500 C9 C 0.632227930 0.105654460 0.306400740 C10 C 0.469611540 0.092873730 0.607598130 C11 C 0.451370020 0.042123600 0.646617420 C12 C 0.450331220 0.031006570 0.774191410 C13 C 0.440899830 -0.006815980 0.970987280 C14 C 0.504687270 0.184090480 0.630113570 C15 C 0.475410920 0.214965470 0.552983310 C16 C 0.465265770 0.274284830 0.562660380 C17 C 0.437911070 0.293977150 0.483788180 C18 C 0.531443050 0.157825480 0.536346710 C19 C 0.568424450 0.169093410 0.532019220 C20 C 0.588206260 0.140717970 0.439148260 C21 C 0.486269360 0.131247480 0.693305290 C22 C 0.485254200 0.120180850 0.820956510 C23 C 0.467027610 0.069469100 0.860097150 H1 H 0.461132920 0.083759340 0.406020160 H2 H 0.418515820 0.166587960 0.322140310 H3 H 0.521673850 0.061399210 0.291491070 H4 H 0.438503460 0.012491190 0.580421890 H5 H 0.378708710 0.275051420 0.267025620 H6 H 0.595944630 0.053518110 0.202528040 H7 H 0.420777870 -0.049437330 0.810948820 H8 H 0.517625550 0.213898410 0.696683430 H9 H 0.478129440 0.303917280 0.628862430 H10 H 0.581287810 0.198729360 0.598215060 H11 H 0.498117500 0.149820780 0.887144790 H12 H 0.427135200 0.386608940 0.516187480 H13 H 0.644371490 0.165074580 0.451691370 H14 H 0.469205070 0.062119570 1.060110660 O1 O 0.375823910 0.387877830 0.341531360 O2 O 0.661149500 0.096902980 0.256827840 O3 O 0.431075980 -0.038317240 1.055946230 N1 N 0.395466600 0.289025520 0.334842930 N2 N 0.598665220 0.081813100 0.274501590 N3 N 0.434827360 -0.014499300 0.843603340 N4 N 0.421547760 0.349107220 0.469034840 N5 N 0.624746390 0.141895120 0.408692990 N6 N 0.460908480 0.045582730 0.977795140 #END data_T2_01472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.6707 _cell_length_b 18.1695 _cell_length_c 11.5857 _cell_angle_alpha 90.0 _cell_angle_beta 55.4942 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137899320 0.179174520 0.556164350 C2 C 0.176142850 0.184887990 0.654267400 C3 C 0.169271770 0.247213270 0.728663160 C4 C 0.208752360 0.241194620 0.812735240 C5 C 0.261404010 0.259932180 0.963658180 C6 C 0.238725670 0.153953150 0.414566880 C7 C 0.284502620 0.190266180 0.287359260 C8 C 0.376633450 0.158223910 0.169785270 C9 C 0.526437350 0.128930470 -0.051429310 C10 C 0.055195500 0.115511640 0.611430030 C11 C -0.053360020 0.119508680 0.649807400 C12 C -0.115600910 0.055145250 0.697869290 C13 C -0.250705350 -0.033798840 0.782358310 C14 C 0.220345510 0.057558200 0.573361250 C15 C 0.221001800 0.118716350 0.663624150 C16 C 0.260520950 0.112611440 0.747696250 C17 C 0.253715560 0.174869140 0.822113840 C18 C 0.283585090 0.087781130 0.423923590 C19 C 0.375752790 0.055662990 0.306392750 C20 C 0.421597070 0.091898370 0.179163580 C21 C 0.100054780 0.049339560 0.620786960 C22 C 0.037889840 -0.015093740 0.668840470 C23 C -0.070637860 -0.011180110 0.707247880 H1 H 0.103056950 0.230574120 0.548898510 H2 H 0.134616370 0.298314380 0.721441650 H3 H 0.249852800 0.241370300 0.280138980 H4 H -0.088003090 0.170616350 0.642588020 H5 H 0.189243370 0.344154910 0.916352640 H6 H 0.431874720 0.224218580 -0.012964350 H7 H -0.279596510 0.075247490 0.750393230 H8 H 0.255190960 0.006161100 0.580631070 H9 H 0.295155470 0.061502890 0.754928110 H10 H 0.410392800 0.004557390 0.313625750 H11 H 0.072536890 -0.066195960 0.676073670 H12 H 0.319655250 0.151784010 0.943554450 H13 H 0.562285750 0.031846740 0.014235930 H14 H -0.149183760 -0.117123920 0.777592130 O1 O 0.278064690 0.288593120 1.044413480 O2 O 0.596736510 0.131059940 -0.176185100 O3 O -0.337735270 -0.064600340 0.826449570 N1 N 0.214453500 0.291394340 0.899037290 N2 N 0.441417330 0.179213060 0.029770430 N3 N -0.224068010 0.039863210 0.743758600 N4 N 0.284689580 0.187788590 0.913687420 N5 N 0.511653980 0.075607520 0.044420570 N6 N -0.153831630 -0.063742510 0.758409080 #END data_T2_01473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2449 _cell_length_b 16.3902 _cell_length_c 19.787 _cell_angle_alpha 90.0 _cell_angle_beta 122.7336 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166432470 0.743827080 0.146858610 C2 C 0.077010530 0.743554000 0.145688340 C3 C 0.030473220 0.674684650 0.146757730 C4 C -0.050119270 0.687365320 0.145409840 C5 C -0.184008870 0.675161580 0.143960260 C6 C 0.145793710 0.791747660 0.072541630 C7 C 0.157094260 0.763408150 0.012082140 C8 C 0.134362120 0.816631810 -0.050801360 C9 C 0.107268300 0.879252290 -0.165806440 C10 C 0.235092870 0.795413680 0.219424700 C11 C 0.321462750 0.770145870 0.282486300 C12 C 0.373813780 0.826438600 0.343156270 C13 C 0.485289970 0.894721920 0.456182270 C14 C 0.105878280 0.888936890 0.142570930 C15 C 0.044063110 0.822508450 0.143355460 C16 C -0.036546450 0.835288450 0.142012330 C17 C -0.083143300 0.766503320 0.143071590 C18 C 0.112845960 0.870702600 0.070208610 C19 C 0.090073750 0.924013580 0.007336690 C20 C 0.101337850 0.895769980 -0.053139880 C21 C 0.202145140 0.874368660 0.217091810 C22 C 0.254442570 0.930750420 0.277740710 C23 C 0.340789890 0.905576450 0.340818060 H1 H 0.192021350 0.682498690 0.148669910 H2 H 0.055927560 0.613709500 0.148566930 H3 H 0.182541740 0.702430820 0.013887840 H4 H 0.346902260 0.709166000 0.284287670 H5 H -0.109062330 0.572328510 0.147416560 H6 H 0.157611780 0.759176910 -0.136171090 H7 H 0.503673080 0.773331450 0.433261060 H8 H 0.080283720 0.950263130 0.140758140 H9 H -0.061983700 0.896267480 0.140218230 H10 H 0.064629780 0.984990480 0.005539130 H11 H 0.228990750 0.991725030 0.275938570 H12 H -0.204845760 0.801860990 0.140634520 H13 H 0.061830200 0.988710250 -0.142952730 H14 H 0.407890410 1.002864690 0.426478130 O1 O -0.248828530 0.646571030 0.143805590 O2 O 0.101440850 0.891987570 -0.228662770 O3 O 0.555962330 0.910574550 0.519251560 N1 N -0.112213330 0.633640560 0.145904000 N2 N 0.137217180 0.808411900 -0.119365920 N3 N 0.460927980 0.821659990 0.413257010 N4 N -0.163799460 0.757260470 0.142251490 N5 N 0.085630440 0.932031720 -0.123018780 N6 N 0.409341370 0.945279940 0.409604400 #END data_T2_01474 loop_ _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 15.2299 _cell_length_b 11.803 _cell_length_c 13.3458 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757345790 0.464032970 0.184744400 C2 C 0.837042260 0.481238490 0.116668420 C3 C 0.910451880 0.546976540 0.138514190 C4 C 0.976296390 0.551780490 0.066389060 C5 C 1.101119910 0.587272670 -0.025709290 C6 C 0.677266180 0.500647970 0.123606510 C7 C 0.616299410 0.582724200 0.151280440 C8 C 0.547734440 0.603857860 0.084989170 C9 C 0.424500060 0.669473730 0.003667160 C10 C 0.748508680 0.336037620 0.199641640 C11 C 0.747482220 0.279699320 0.291246190 C12 C 0.738880010 0.162386100 0.288900730 C13 C 0.726317590 -0.027514550 0.325595620 C14 C 0.743859470 0.355585810 0.017567070 C15 C 0.829704200 0.422232160 0.025707150 C16 C 0.895525510 0.426949920 -0.046513250 C17 C 0.968941340 0.492636930 -0.024783670 C18 C 0.669928070 0.441641410 0.032644580 C19 C 0.601373060 0.462696390 -0.033748990 C20 C 0.540379270 0.544714470 -0.006183890 C21 C 0.741170660 0.277030890 0.108679680 C22 C 0.732555790 0.159672340 0.106217730 C23 C 0.731524960 0.103242600 0.197728220 H1 H 0.763047790 0.509867860 0.255396630 H2 H 0.916118130 0.592536930 0.208769900 H3 H 0.621969160 0.628291120 0.221532480 H4 H 0.753155770 0.325274090 0.361493930 H5 H 1.082168210 0.658045420 0.117230770 H6 H 0.462716280 0.733292170 0.144129920 H7 H 0.739051100 0.095207730 0.438848740 H8 H 0.738161970 0.309755230 -0.053087810 H9 H 0.889857900 0.381368240 -0.116758020 H10 H 0.595708820 0.417121150 -0.103997390 H11 H 0.726894880 0.114104960 0.035964910 H12 H 1.060835660 0.486505180 -0.147207580 H13 H 0.441382090 0.561750460 -0.120307690 H14 H 0.717716590 -0.076332390 0.174410280 O1 O 1.172082520 0.623202830 -0.051394700 O2 O 0.358467800 0.722024380 -0.016058920 O3 O 0.721426550 -0.116055410 0.371032920 N1 N 1.056511240 0.607960410 0.063731220 N2 N 0.477091560 0.678356790 0.088885500 N3 N 0.735542120 0.081508690 0.364560970 N4 N 1.045022050 0.515573360 -0.078687880 N5 N 0.465602590 0.585970300 -0.053533990 N6 N 0.724053230 -0.010878180 0.222141480 #END data_T2_01475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,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 8.9824 _cell_length_c 23.8985 _cell_angle_alpha 90.0 _cell_angle_beta 39.9256 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345656630 0.836855080 0.575608940 C2 C 0.365309920 0.720468970 0.595807800 C3 C 0.350126950 0.717208550 0.669595780 C4 C 0.372608870 0.601494000 0.675914000 C5 C 0.397667630 0.437040360 0.717026540 C6 C 0.401369400 0.902719950 0.486735980 C7 C 0.416519710 1.052744660 0.468789070 C8 C 0.469337890 1.090345740 0.383350730 C9 C 0.550375970 1.208838090 0.255126990 C10 C 0.316105210 0.750552250 0.562187030 C11 C 0.259554430 0.772586220 0.607706910 C12 C 0.240652740 0.682158330 0.585756430 C13 C 0.189324530 0.564355460 0.574708550 C14 C 0.412661800 0.636787380 0.455552620 C15 C 0.401767460 0.611612010 0.530484960 C16 C 0.424286470 0.495778840 0.536720560 C17 C 0.409151140 0.492383890 0.610439360 C18 C 0.437827260 0.793862380 0.421412700 C19 C 0.490680020 0.831312470 0.335912550 C20 C 0.505880400 0.981235650 0.317875820 C21 C 0.352563010 0.641694430 0.496863780 C22 C 0.333714420 0.551155510 0.474831000 C23 C 0.277194920 0.573048440 0.520281910 H1 H 0.317339050 0.921407510 0.626349090 H2 H 0.321965890 0.801275910 0.720046360 H3 H 0.388360950 1.136811190 0.519240830 H4 H 0.231398460 0.856652260 0.658159880 H5 H 0.343108960 0.620602240 0.794956760 H6 H 0.482910800 1.327186340 0.372084950 H7 H 0.152368450 0.737143450 0.664674100 H8 H 0.440980510 0.552232000 0.404814700 H9 H 0.452438320 0.411703280 0.486272750 H10 H 0.518834140 0.747236140 0.285465870 H11 H 0.361871500 0.467079110 0.424385120 H12 H 0.449096590 0.304138300 0.605053540 H13 H 0.588898160 1.010723400 0.182180790 H14 H 0.258356610 0.420681500 0.474769410 O1 O 0.401415890 0.376350420 0.757808920 O2 O 0.585032930 1.304403260 0.202392710 O3 O 0.150886180 0.529409860 0.586696490 N1 N 0.366462340 0.565318810 0.739228460 N2 N 0.497235080 1.226245300 0.343682600 N3 N 0.188058480 0.674362470 0.617345970 N4 N 0.423544290 0.394880060 0.636951800 N5 N 0.554317270 1.055806480 0.241405950 N6 N 0.245140600 0.503923230 0.515069340 #END data_T2_01476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.9287 _cell_length_b 10.6485 _cell_length_c 15.4421 _cell_angle_alpha 133.723 _cell_angle_beta 100.0228 _cell_angle_gamma 68.9343 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.666411090 0.260775480 0.042758980 C2 C 0.735855690 0.119030640 -0.005980040 C3 C 0.794220170 0.158336500 0.025256470 C4 C 0.852638700 0.009300740 -0.029297820 C5 C 0.960437710 -0.183537640 -0.092548000 C6 C 0.631733970 0.210339970 -0.067377280 C7 C 0.602533210 0.326435140 -0.087789940 C8 C 0.573361610 0.254208410 -0.193997370 C9 C 0.519505110 0.203133680 -0.352560450 C10 C 0.631688150 0.223818950 0.097277660 C11 C 0.602473220 0.351225280 0.215326030 C12 C 0.573293040 0.290309080 0.247615560 C13 C 0.519424310 0.260105070 0.344662390 C14 C 0.666479890 -0.074300860 -0.109862420 C15 C 0.735893000 -0.063284610 -0.089021420 C16 C 0.794296240 -0.212517170 -0.143660830 C17 C 0.852676130 -0.173438380 -0.112532200 C18 C 0.631771330 0.028023500 -0.150419350 C19 C 0.602609420 -0.044422560 -0.256709020 C20 C 0.573399060 0.071468860 -0.277232230 C21 C 0.631725530 0.041502330 0.014235670 C22 C 0.602549360 -0.019630310 0.046407720 C23 C 0.573330430 0.107570370 0.164381410 H1 H 0.666384270 0.402385480 0.107259540 H2 H 0.794187490 0.299144460 0.089399200 H3 H 0.602504880 0.467238690 -0.023651990 H4 H 0.602449830 0.492023910 0.279458210 H5 H 0.935541020 0.104859160 0.033145880 H6 H 0.531860270 0.458863780 -0.204889850 H7 H 0.531803190 0.511004940 0.433415800 H8 H 0.666511090 -0.215915110 -0.174365520 H9 H 0.794321650 -0.353316910 -0.207785200 H10 H 0.602639080 -0.185226610 -0.320838110 H11 H 0.602583660 -0.160439270 -0.017727470 H12 H 0.935649710 -0.425159180 -0.208268080 H13 H 0.531967430 -0.071153350 -0.446303170 H14 H 0.531910620 -0.019012680 0.192000920 O1 O 1.019957550 -0.239572190 -0.104494280 O2 O 0.489742770 0.225396100 -0.417131320 O3 O 0.489676040 0.293873050 0.421242720 N1 N 0.918171600 -0.001046940 -0.019052660 N2 N 0.540582570 0.330075420 -0.241716430 N3 N 0.540511220 0.378863250 0.355331550 N4 N 0.918230020 -0.286500100 -0.149071420 N5 N 0.540641350 0.044621780 -0.371735710 N6 N 0.540569970 0.093409380 0.225312440 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.027 _cell_length_b 22.1903 _cell_length_c 9.4826 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181890960 0.531892880 0.077356460 C2 C 0.103396560 0.568694670 -0.024002130 C3 C 0.109594450 0.567213640 -0.170553070 C4 C 0.029966340 0.604255580 -0.244277660 C5 C -0.079509950 0.655812500 -0.412148870 C6 C 0.243961850 0.577485960 0.174461020 C7 C 0.368387390 0.583405580 0.194815680 C8 C 0.407008100 0.627844930 0.288045060 C9 C 0.515758370 0.693045820 0.428300370 C10 C 0.093881400 0.496352140 0.170259160 C11 C 0.092081140 0.434049960 0.187034720 C12 C 0.004440200 0.410251040 0.276672840 C13 C -0.119841440 0.349512130 0.410293620 C14 C 0.029190450 0.600418550 0.206982650 C15 C 0.020312090 0.605979500 0.046527850 C16 C -0.059410540 0.643055980 -0.027086050 C17 C -0.053311360 0.641627060 -0.173583770 C18 C 0.160876940 0.614771100 0.244991380 C19 C 0.199380530 0.659248750 0.338283960 C20 C 0.323730470 0.665216640 0.358739070 C21 C 0.010796280 0.533637230 0.240789500 C22 C -0.076924560 0.509892800 0.330502300 C23 C -0.078837340 0.447622390 0.347366640 H1 H 0.246425640 0.502933230 0.022568730 H2 H 0.173756090 0.538412950 -0.225016910 H3 H 0.432549870 0.554608130 0.140343740 H4 H 0.156244960 0.405256390 0.132553550 H5 H 0.056894950 0.594039310 -0.467829440 H6 H 0.601863690 0.628122200 0.301614750 H7 H 0.019959690 0.313621480 0.285097820 H8 H -0.035345480 0.629380350 0.261762160 H9 H -0.123583020 0.671846150 0.027391050 H10 H 0.135208910 0.688042110 0.392753150 H11 H -0.141094510 0.538690110 0.384962940 H12 H -0.184644380 0.702431990 -0.262788520 H13 H 0.360324800 0.736514260 0.506658630 H14 H -0.221578110 0.422014370 0.490141300 O1 O -0.116972310 0.673964950 -0.524372570 O2 O 0.598806900 0.718725650 0.486254280 O3 O -0.165493410 0.305650600 0.464544590 N1 N 0.012109590 0.613738170 -0.387726770 N2 N 0.521866520 0.645624730 0.331985180 N3 N -0.022410590 0.351448460 0.316569720 N4 N -0.117976890 0.672115400 -0.277297180 N5 N 0.391780130 0.704002280 0.442414190 N6 N -0.152497340 0.409825910 0.426998860 #END data_T2_01478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6755 _cell_length_b 13.6742 _cell_length_c 23.425 _cell_angle_alpha 90.0 _cell_angle_beta 101.1777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044076650 0.940961910 0.242362170 C2 C 0.108541030 0.997243080 0.297549320 C3 C 0.216604840 0.964353700 0.341472190 C4 C 0.260726040 1.026792310 0.388351680 C5 C 0.370059570 1.100402320 0.473591740 C6 C -0.114021590 0.934703450 0.241828470 C7 C -0.193146150 0.849212190 0.238895280 C8 C -0.336254790 0.859040850 0.238901720 C9 C -0.572452860 0.835559110 0.237628440 C10 C 0.059906340 1.006930930 0.191282730 C11 C 0.127077670 0.982186010 0.145862110 C12 C 0.130311100 1.052777490 0.103374320 C13 C 0.164207440 1.141441280 0.023676210 C14 C -0.069712100 1.110571960 0.247596870 C15 C 0.046628340 1.089528060 0.300397410 C16 C 0.090666420 1.152073700 0.347265720 C17 C 0.198669530 1.119291870 0.391206400 C18 C -0.175934760 1.026988980 0.244676660 C19 C -0.319085700 1.036934200 0.244688980 C20 C -0.398311740 0.951540500 0.241756550 C21 C -0.002006680 1.099216600 0.194130890 C22 C 0.001138530 1.169906870 0.151655800 C23 C 0.068254710 1.145276870 0.106228990 H1 H 0.092168850 0.869280380 0.240151880 H2 H 0.264424360 0.893083920 0.339267000 H3 H -0.145325080 0.777941800 0.236694680 H4 H 0.174900090 0.910914680 0.143666830 H5 H 0.427702870 0.959953110 0.450133480 H6 H -0.435171810 0.717489160 0.234102390 H7 H 0.239264370 0.997529520 0.038241740 H8 H -0.117800330 1.182253880 0.249811080 H9 H 0.042855280 1.223349060 0.349460080 H10 H -0.366895390 1.108208950 0.246887820 H11 H -0.046670560 1.241180620 0.153859810 H12 H 0.247713600 1.228239650 0.458413480 H13 H -0.615162690 0.985775630 0.242381070 H14 H 0.059272270 1.265815490 0.046521080 O1 O 0.447572170 1.115511720 0.519875820 O2 O -0.685759390 0.797052340 0.236126170 O3 O 0.200082230 1.164870090 -0.021118420 N1 N 0.363532220 1.017438320 0.438515020 N2 N -0.443585050 0.790640220 0.236451080 N3 N 0.187230880 1.052573510 0.053237290 N4 N 0.266594940 1.161930090 0.442974270 N5 N -0.540522340 0.935131960 0.240910710 N6 N 0.090293780 1.197065500 0.057696840 #END data_T2_01479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7201 _cell_length_b 12.5142 _cell_length_c 13.6036 _cell_angle_alpha 90.0 _cell_angle_beta 97.8486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736601630 0.847418330 0.271833020 C2 C 0.775562820 0.958654420 0.264420740 C3 C 0.805365090 1.024989290 0.343818260 C4 C 0.838715730 1.123658580 0.321479270 C5 C 0.898704560 1.291662580 0.324669580 C6 C 0.647853940 0.851244630 0.209759960 C7 C 0.570241490 0.827256170 0.243187860 C8 C 0.496157430 0.835571100 0.174865040 C9 C 0.357879340 0.836809680 0.093191170 C10 C 0.790713390 0.771656970 0.217524360 C11 C 0.833251650 0.680773980 0.257493030 C12 C 0.879352770 0.622184470 0.195716350 C13 C 0.962891210 0.499948960 0.126125480 C14 C 0.742912980 0.904902900 0.090807560 C15 C 0.778996800 0.989931650 0.165924540 C16 C 0.812350370 1.088611580 0.143463970 C17 C 0.842157760 1.155008530 0.222754100 C18 C 0.651287860 0.882522170 0.111263140 C19 C 0.577226930 0.890879310 0.042831520 C20 C 0.499599230 0.866921280 0.076139670 C21 C 0.794147460 0.802934520 0.119027480 C22 C 0.840236850 0.744396770 0.057137780 C23 C 0.882794820 0.653534280 0.096991390 H1 H 0.733934760 0.823127420 0.348340260 H2 H 0.802718190 1.000824110 0.419886220 H3 H 0.567593550 0.803099030 0.319257750 H4 H 0.830602170 0.656626120 0.333565180 H5 H 0.880283360 1.211087850 0.455728270 H6 H 0.385157760 0.794658150 0.243806690 H7 H 0.939056770 0.486285280 0.273966150 H8 H 0.745580790 0.929200810 0.014302370 H9 H 0.815008020 1.112758310 0.067393250 H10 H 0.579883510 0.915033920 -0.033237310 H11 H 0.842891510 0.768560420 -0.018929080 H12 H 0.890266620 1.302015790 0.169384990 H13 H 0.395140580 0.885583770 -0.042537460 H14 H 0.949038480 0.577211980 -0.012377990 O1 O 0.930882170 1.375783580 0.353690950 O2 O 0.280568870 0.828818310 0.075342790 O3 O 1.008085810 0.423800930 0.114959660 N1 N 0.873189590 1.207478320 0.381183810 N2 N 0.410054690 0.817970820 0.182958940 N3 N 0.928138820 0.529506360 0.211160210 N4 N 0.878566340 1.256449390 0.226967170 N5 N 0.415431300 0.866942570 0.028742360 N6 N 0.933515650 0.578477990 0.056943500 #END data_T2_01480 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 36.7272 _cell_length_b 36.7272 _cell_length_c 7.3313 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124885390 -0.111393410 0.153175310 C2 C 0.150131840 -0.140746430 0.076261600 C3 C 0.177446940 -0.158796520 0.171850570 C4 C 0.197531440 -0.184741280 0.077026480 C5 C 0.237763550 -0.229174680 -0.014858450 C6 C 0.129663530 -0.078033490 0.030564700 C7 C 0.139768980 -0.043338390 0.087715260 C8 C 0.142635610 -0.016526560 -0.045554640 C9 C 0.151086570 0.036402810 -0.208381800 C10 C 0.086048670 -0.125004300 0.121032750 C11 C 0.059486100 -0.129818470 0.254261390 C12 C 0.025677440 -0.142528330 0.197091230 C13 C -0.033558320 -0.162541800 0.174713620 C14 C 0.112005480 -0.125433780 -0.185605570 C15 C 0.143123790 -0.148385780 -0.108069390 C16 C 0.163191720 -0.174336020 -0.203103240 C17 C 0.190507110 -0.192398420 -0.107733020 C18 C 0.122655490 -0.085672850 -0.153767550 C19 C 0.125513670 -0.058878120 -0.287242470 C20 C 0.135611330 -0.024183640 -0.230314700 C21 C 0.079040600 -0.132643730 -0.063299560 C22 C 0.045230890 -0.145358050 -0.120694350 C23 C 0.018653090 -0.150185450 0.012332150 H1 H 0.130329930 -0.105460180 0.296352680 H2 H 0.182855510 -0.152897520 0.314215560 H3 H 0.145180350 -0.037439910 0.230078140 H4 H 0.064900770 -0.123920470 0.396621760 H5 H 0.237867390 -0.208711440 0.252966950 H6 H 0.158510690 0.034426180 0.075798750 H7 H -0.010525320 -0.147714490 0.426523230 H8 H 0.106563150 -0.131368190 -0.328783840 H9 H 0.157775720 -0.180237110 -0.345458980 H10 H 0.120100400 -0.064779690 -0.429600330 H11 H 0.039820870 -0.151259920 -0.263055120 H12 H 0.217494040 -0.230920270 -0.282911240 H13 H 0.138136590 0.012217780 -0.460079480 H14 H -0.030898930 -0.169922570 -0.109355910 O1 O 0.261920520 -0.251598080 -0.014585200 O2 O 0.157686410 0.067747970 -0.247280970 O3 O -0.064328720 -0.171485750 0.213374720 N1 N 0.226105110 -0.207284380 0.129256740 N2 N 0.151881090 0.020141920 -0.036467790 N3 N -0.006235370 -0.150218010 0.291585300 N4 N 0.215132500 -0.219245430 -0.159352420 N5 N 0.140908730 0.008180840 -0.325077290 N6 N -0.017207820 -0.162179180 0.002975690 #END data_T2_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 35.2001 _cell_length_b 26.4738 _cell_length_c 48.1638 _cell_angle_alpha 90.0 _cell_angle_beta 8.4209 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157141680 0.660062940 0.933783100 C2 C -0.104580660 0.658856630 1.108045730 C3 C -0.191574520 0.693872010 1.151499850 C4 C -0.436721290 0.686073060 1.317439870 C5 C -0.820153550 0.690378920 1.570252610 C6 C 0.095829400 0.659795210 1.009184280 C7 C 0.177361140 0.695604590 0.969512700 C8 C 0.100799460 0.688595420 1.052292440 C9 C 0.028528070 0.694355120 1.151605780 C10 C 0.287835220 0.609432200 0.833088100 C11 C 0.530763870 0.602894270 0.645373000 C12 C 0.615626810 0.553528410 0.580079400 C13 C 0.841271080 0.481114990 0.406114450 C14 C -0.124153810 0.583875440 1.151648930 C15 C -0.257633390 0.617402890 1.226586470 C16 C -0.502904690 0.609549630 1.392627830 C17 C -0.590129860 0.644522930 1.436256190 C18 C -0.057224580 0.618341260 1.127726000 C19 C -0.133972670 0.611281350 1.210643460 C20 C -0.052609830 0.647045300 1.171109340 C21 C 0.134781210 0.567978180 0.951629800 C22 C 0.219431730 0.518571550 0.886502510 C23 C 0.462218720 0.511978370 0.698895340 H1 H 0.276017200 0.692262600 0.841712170 H2 H -0.073349800 0.725883620 1.059933910 H3 H 0.295568940 0.727618400 0.877958750 H4 H 0.648952080 0.634910750 0.553832990 H5 H -0.526980730 0.744853900 1.353365740 H6 H 0.250012100 0.748491250 0.970077530 H7 H 0.994031890 0.553273220 0.287608940 H8 H -0.243043750 0.551677320 1.243729510 H9 H -0.621089020 0.577531160 1.484162660 H10 H -0.252173580 0.579265030 1.302190020 H11 H 0.101211540 0.486557870 0.978062960 H12 H -0.971928910 0.624341650 1.697982090 H13 H -0.194931450 0.627978440 1.314690810 H14 H 0.549085820 0.432760900 0.632224350 O1 O -0.989538690 0.704229330 1.677056820 O2 O 0.031016040 0.709003300 1.173614740 O3 O 1.008217530 0.452598390 0.277248440 N1 N -0.580125120 0.712999910 1.401652030 N2 N 0.146631440 0.716406160 1.043151800 N3 N 0.842607630 0.533803310 0.404767000 N4 N -0.819761500 0.648095260 1.587252560 N5 N -0.093006460 0.651501690 1.228753450 N6 N 0.602969880 0.468898690 0.590368480 #END data_T2_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,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 33.9307 _cell_length_b 24.193 _cell_length_c 45.0374 _cell_angle_alpha 90.0 _cell_angle_beta 9.176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068768400 0.640120810 0.065603600 C2 C 0.135908860 0.610950940 -0.013366500 C3 C -0.029687080 0.586436590 0.090154790 C4 C 0.068545390 0.561911440 -0.008229700 C5 C 0.134659190 0.516639990 -0.101657530 C6 C 0.215629450 0.610931320 -0.019201680 C7 C 0.117080740 0.586392540 0.079412420 C8 C 0.282380960 0.561849410 -0.023883760 C9 C 0.472264400 0.516553080 -0.126371640 C10 C 0.175778560 0.698487820 -0.016283960 C11 C 0.043704760 0.747569340 0.084783710 C12 C 0.175465500 0.796663440 -0.016056220 C13 C 0.303447170 0.887271000 -0.114011380 C14 C 0.538192330 0.640120930 -0.293634360 C15 C 0.391322960 0.610951100 -0.208828240 C16 C 0.489859120 0.586436810 -0.307440440 C17 C 0.324553260 0.561911600 -0.204145860 C18 C 0.471045200 0.610931390 -0.214664690 C19 C 0.636632310 0.586392730 -0.318186960 C20 C 0.538389420 0.561849430 -0.219800340 C21 C 0.431194430 0.698487940 -0.211747100 C22 C 0.563253500 0.747569440 -0.312813450 C23 C 0.431472810 0.796663650 -0.211971950 H1 H -0.129623780 0.640119340 0.217427230 H2 H -0.226945370 0.586442560 0.241111550 H3 H -0.080179110 0.586394610 0.230369310 H4 H -0.153556960 0.747566760 0.235740860 H5 H -0.222339530 0.527074850 0.181416730 H6 H 0.086740800 0.527000450 0.158790920 H7 H -0.067820960 0.866386520 0.170107060 H8 H 0.736582370 0.640119680 -0.445457830 H9 H 0.687117500 0.586442890 -0.458397200 H10 H 0.833889200 0.586394970 -0.469143630 H11 H 0.760509130 0.747567020 -0.463770140 H12 H 0.520187890 0.527075200 -0.386820230 H13 H 0.829269360 0.527001680 -0.409446380 H14 H 0.674707970 0.866386880 -0.398130390 O1 O 0.100481570 0.491639670 -0.099155950 O2 O 0.506440980 0.491547940 -0.128873890 O3 O 0.303428150 0.937307340 -0.114010000 N1 N -0.041041590 0.534385340 0.049585530 N2 N 0.248064990 0.534308700 0.028421660 N3 N 0.103504400 0.851763700 0.039005800 N4 N 0.358863240 0.534385650 -0.256451230 N5 N 0.647969920 0.534308650 -0.277615260 N6 N 0.503409620 0.851763800 -0.267031380 #END data_T2_01483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7109 _cell_length_b 17.886 _cell_length_c 16.9659 _cell_angle_alpha 90.0 _cell_angle_beta 119.5945 _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 0.279011430 0.500785840 0.279513920 C2 C 0.321242160 0.539996090 0.371649160 C3 C 0.409251060 0.555772160 0.425431930 C4 C 0.434895960 0.592006360 0.507375240 C5 C 0.509461670 0.649936460 0.646330240 C6 C 0.230818640 0.433125770 0.288250200 C7 C 0.242784450 0.359014040 0.271902140 C8 C 0.192361980 0.305344130 0.283689570 C9 C 0.126537890 0.197359140 0.293157750 C10 C 0.209070470 0.554134430 0.212870900 C11 C 0.202770500 0.581795800 0.133161160 C12 C 0.134083520 0.629927950 0.081576590 C13 C 0.034553540 0.709831200 -0.025910790 C14 C 0.168022890 0.537184240 0.329579430 C15 C 0.260853050 0.559800470 0.398889690 C16 C 0.286411740 0.596056980 0.480843020 C17 C 0.374366480 0.611856840 0.534679110 C18 C 0.170429210 0.452930200 0.315491010 C19 C 0.119943960 0.399299360 0.327313960 C20 C 0.131832430 0.325194450 0.310993650 C21 C 0.148681000 0.573939000 0.240111690 C22 C 0.079930690 0.622080730 0.188572690 C23 C 0.073554130 0.649778400 0.108880340 H1 H 0.325920470 0.485403290 0.258357910 H2 H 0.455885210 0.540481500 0.404385510 H3 H 0.289423350 0.343722460 0.250862550 H4 H 0.249414900 0.566502850 0.112129500 H5 H 0.573079160 0.610085090 0.577852430 H6 H 0.222505180 0.195750530 0.254512990 H7 H 0.138309590 0.664927540 -0.037575340 H8 H 0.121118350 0.552567540 0.350741300 H9 H 0.239768290 0.611356820 0.501873260 H10 H 0.073305150 0.414598250 0.348350900 H11 H 0.033297020 0.637377940 0.209617390 H12 H 0.397519080 0.667659550 0.657045050 H13 H 0.046943470 0.253324660 0.333703660 H14 H -0.037251720 0.722500740 0.041616330 O1 O 0.567352410 0.676446520 0.715526620 O2 O 0.106889180 0.132246800 0.290831070 O3 O -0.003688400 0.748485740 -0.092799570 N1 N 0.515655560 0.615626570 0.575897260 N2 N 0.187742440 0.228062610 0.273462830 N3 N 0.108972030 0.666903010 0.000234780 N4 N 0.421103610 0.646634620 0.618548040 N5 N 0.093190830 0.259070540 0.316114200 N6 N 0.014420280 0.697911190 0.042886040 #END data_T2_01484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.7819 _cell_length_b 11.3483 _cell_length_c 15.5882 _cell_angle_alpha 90.0 _cell_angle_beta 135.457 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371281210 0.741070110 0.685523050 C2 C 0.349922300 0.802154560 0.720952920 C3 C 0.318586010 0.892446860 0.656281160 C4 C 0.303126600 0.936483620 0.703831410 C5 C 0.267667880 1.037976030 0.742607870 C6 C 0.421651380 0.755203080 0.795052970 C7 C 0.450643890 0.806022980 0.792709030 C8 C 0.495526250 0.810564640 0.902597950 C9 C 0.571427670 0.839152450 1.056412280 C10 C 0.361587970 0.609528540 0.677092890 C11 C 0.340060530 0.537871330 0.575547610 C12 C 0.334407330 0.419910630 0.586207390 C13 C 0.317038600 0.222411260 0.556883640 C14 C 0.399535410 0.658726280 0.885185350 C15 C 0.365295470 0.757351000 0.829589350 C16 C 0.349857020 0.801310670 0.877262120 C17 C 0.318535480 0.891575890 0.812720350 C18 C 0.437024690 0.710399420 0.903690200 C19 C 0.481915160 0.714885990 1.013692270 C20 C 0.510935270 0.765657080 1.011487320 C21 C 0.376961220 0.564724730 0.785730090 C22 C 0.371331720 0.446734940 0.796529770 C23 C 0.349816170 0.375002910 0.695096090 H1 H 0.359339640 0.775874180 0.601140730 H2 H 0.306711680 0.927037160 0.572374880 H3 H 0.438769220 0.840621750 0.708804890 H4 H 0.328185650 0.572480070 0.491646140 H5 H 0.255270300 1.074532150 0.588307430 H6 H 0.533363620 0.892497510 0.875593290 H7 H 0.300463070 0.327888780 0.418271330 H8 H 0.411475820 0.623928720 0.969568210 H9 H 0.361728110 0.766697060 0.961157370 H10 H 0.493785960 0.680280680 1.097589670 H11 H 0.383202550 0.412139460 0.880430220 H12 H 0.299962340 0.944281680 0.904129990 H13 H 0.578056140 0.762244830 1.191415900 H14 H 0.345156020 0.197637640 0.734095040 O1 O 0.243831690 1.106422980 0.733955400 O2 O 0.609089470 0.867319420 1.111283280 O3 O 0.303185490 0.125749940 0.510617380 N1 N 0.272544600 1.024471220 0.663695210 N2 N 0.532668350 0.854213980 0.932422110 N3 N 0.314830130 0.326082110 0.504664870 N4 N 0.296614500 0.954321670 0.833788460 N5 N 0.556738270 0.784065140 1.102515690 N6 N 0.338899980 0.255932930 0.674758390 #END data_T2_01485 loop_ _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 15.9804 _cell_length_b 15.4441 _cell_length_c 20.5936 _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 0.263860440 0.153451430 0.495416830 C2 C 0.318485980 0.133779940 0.436231140 C3 C 0.402961010 0.153862820 0.429636950 C4 C 0.441665760 0.130406290 0.371740370 C5 C 0.533083540 0.106140290 0.287276240 C6 C 0.190046640 0.206922300 0.470344490 C7 C 0.166502310 0.288529900 0.492435100 C8 C 0.097158980 0.326604540 0.463234090 C9 C -0.010831160 0.415887510 0.431735870 C10 C 0.227341850 0.066658430 0.517272420 C11 C 0.235186310 0.030310320 0.578813270 C12 C 0.197246330 -0.049601430 0.589070210 C13 C 0.147218020 -0.178075180 0.630393660 C14 C 0.182399030 0.075972980 0.404157390 C15 C 0.274162610 0.091623800 0.386576870 C16 C 0.312801580 0.068111620 0.328633440 C17 C 0.397239410 0.088152090 0.321970670 C18 C 0.145723010 0.164765990 0.420689840 C19 C 0.076342090 0.202777770 0.391430460 C20 C 0.052732490 0.284350490 0.413464180 C21 C 0.183018250 0.024501980 0.467617760 C22 C 0.145026490 -0.055441160 0.477809180 C23 C 0.152820040 -0.091855560 0.539300630 H1 H 0.298290400 0.186196560 0.533984010 H2 H 0.437190130 0.186413350 0.467989890 H3 H 0.200735150 0.321083620 0.530784520 H4 H 0.269423280 0.062868050 0.617158630 H5 H 0.571320050 0.168140320 0.373185210 H6 H 0.073359820 0.451710560 0.505443080 H7 H 0.218071950 -0.092064330 0.687305340 H8 H 0.147973330 0.043229130 0.365587310 H9 H 0.278568610 0.035546900 0.290289330 H10 H 0.042112720 0.170216230 0.353082890 H11 H 0.110800830 -0.087998510 0.439457560 H12 H 0.442465580 0.045585990 0.228832580 H13 H -0.055496230 0.329155840 0.361091350 H14 H 0.089215820 -0.214617850 0.542953020 O1 O 0.595834300 0.104406640 0.254374620 O2 O -0.058209430 0.476852520 0.428091960 O3 O 0.131869910 -0.237362700 0.666952490 N1 N 0.523254550 0.140365330 0.349498650 N2 N 0.057476690 0.405618380 0.473204250 N3 N 0.192815450 -0.103005190 0.643320560 N4 N 0.453856990 0.074360830 0.271754410 N5 N -0.011920630 0.339614190 0.395459660 N6 N 0.123418100 -0.169009690 0.565575990 #END data_T2_01486 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 41.9086 _cell_length_b 31.0747 _cell_length_c 8.7207 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398523920 0.382737270 0.092654030 C2 C 0.415173270 0.424792950 0.048965800 C3 C 0.429507020 0.433760690 -0.091404960 C4 C 0.443440960 0.474104520 -0.108676300 C5 C 0.469339230 0.534863450 -0.194292580 C6 C 0.415232590 0.366520180 0.237504660 C7 C 0.429620810 0.326478520 0.255701520 C8 C 0.443605490 0.317801650 0.397037810 C9 C 0.469592630 0.288090380 0.604134280 C10 C 0.364667420 0.395069490 0.141284500 C11 C 0.336538810 0.379046810 0.078532920 C12 C 0.307996890 0.394397290 0.138890920 C13 C 0.255497500 0.409032720 0.196528900 C14 C 0.397801390 0.438553630 0.311704630 C15 C 0.414780110 0.455162630 0.168151600 C16 C 0.428707300 0.495536760 0.151034600 C17 C 0.443046860 0.504544850 0.010786510 C18 C 0.414839470 0.396890060 0.356691240 C19 C 0.428821110 0.388255300 0.498143420 C20 C 0.443211490 0.348241980 0.516501010 C21 C 0.364274270 0.425439440 0.260471040 C22 C 0.335739170 0.440823180 0.320973650 C23 C 0.307602770 0.424837530 0.258353490 H1 H 0.398830090 0.359148600 0.000074860 H2 H 0.429807160 0.410305730 -0.183452850 H3 H 0.429923190 0.303024720 0.163650030 H4 H 0.336843890 0.355594240 -0.013522470 H5 H 0.463895760 0.480222620 -0.334037120 H6 H 0.464124780 0.254299640 0.396929470 H7 H 0.268124260 0.365029850 0.023743190 H8 H 0.397496790 0.462143870 0.404278840 H9 H 0.428400210 0.518991560 0.243082420 H10 H 0.428516240 0.411711230 0.590187760 H11 H 0.335436970 0.464280210 0.413014820 H12 H 0.462752810 0.568512020 0.012453760 H13 H 0.462981310 0.342588530 0.743422320 H14 H 0.266981290 0.453318610 0.370236630 O1 O 0.483749850 0.560011520 -0.274558390 O2 O 0.484047200 0.263274830 0.685523790 O3 O 0.226614470 0.408715580 0.195355010 N1 N 0.459418210 0.493244120 -0.230643910 N2 N 0.459636500 0.281921320 0.453084890 N3 N 0.276301500 0.385486070 0.104046220 N4 N 0.458802580 0.540794340 -0.044033390 N5 N 0.459021070 0.329471630 0.639695260 N6 N 0.275685980 0.433036460 0.290656620 #END data_T2_01487 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 23.3644 _cell_length_b 13.9192 _cell_length_c 23.9945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962583730 0.466225450 0.147723990 C2 C 0.935292220 0.420002960 0.096352530 C3 C 0.912581630 0.468728780 0.050784890 C4 C 0.889595180 0.413373740 0.008012870 C5 C 0.847278740 0.356651670 -0.072146380 C6 C 0.929329440 0.428187560 0.198011970 C7 C 0.901595730 0.483797120 0.237942960 C8 C 0.873591640 0.435325750 0.280690540 C9 C 0.822023570 0.391310120 0.358361030 C10 C 1.022814900 0.423849400 0.152218790 C11 C 1.073688160 0.475808810 0.153621630 C12 C 1.124309430 0.423686930 0.157826730 C13 C 1.217851460 0.372933330 0.164360230 C14 C 0.962112050 0.281042760 0.152714630 C15 C 0.935035670 0.319244870 0.099068020 C16 C 0.912059670 0.263773390 0.056308450 C17 C 0.889338050 0.312381400 0.010734640 C18 C 0.929072790 0.327428820 0.200727480 C19 C 0.901073730 0.278839570 0.243466450 C20 C 0.873334340 0.334333210 0.283412380 C21 C 1.022558320 0.323090580 0.154934250 C22 C 1.073166070 0.270852400 0.159145200 C23 C 1.124052330 0.322694810 0.160548520 H1 H 0.962781680 0.544488490 0.145613330 H2 H 0.912786040 0.546545110 0.048688290 H3 H 0.901796230 0.561613310 0.235844130 H4 H 1.073883970 0.553624910 0.151520440 H5 H 0.857376010 0.504546180 -0.057304030 H6 H 0.834260020 0.536276370 0.336829570 H7 H 1.196634810 0.519451180 0.159208590 H8 H 0.961911430 0.202779490 0.154822420 H9 H 0.911867690 0.185957020 0.058405840 H10 H 0.900877910 0.201023050 0.245561720 H11 H 1.072965520 0.193035690 0.161238390 H12 H 0.856630090 0.211627100 -0.049409850 H13 H 0.833514950 0.243357210 0.344724790 H14 H 1.195888800 0.226531980 0.167104020 O1 O 0.823981320 0.353213440 -0.117164550 O2 O 0.793626020 0.394889030 0.400507400 O3 O 1.269579920 0.372789950 0.167206850 N1 N 0.864016940 0.437970240 -0.042328480 N2 N 0.842387510 0.467649780 0.326334180 N3 N 1.181344680 0.451913380 0.160208570 N4 N 0.863615320 0.280212100 -0.038076840 N5 N 0.841985520 0.309891560 0.330585660 N6 N 1.180942870 0.294155010 0.164460000 #END data_T2_01488 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 12.4392 _cell_length_b 23.1225 _cell_length_c 23.1993 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370443760 0.505647730 0.421185150 C2 C 0.367303180 0.559997670 0.383629990 C3 C 0.392067350 0.615877480 0.401540370 C4 C 0.384300350 0.659676910 0.360638900 C5 C 0.384147130 0.745793740 0.310830070 C6 C 0.258229280 0.478832780 0.417553850 C7 C 0.191246510 0.466455200 0.463996360 C8 C 0.091719800 0.441976520 0.451632180 C9 C -0.077765620 0.402078740 0.454490350 C10 C 0.446240040 0.463394110 0.390814720 C11 C 0.537368090 0.438054130 0.414765840 C12 C 0.595994710 0.400614530 0.379903810 C13 C 0.718398560 0.336799010 0.341238860 C14 C 0.312576220 0.484129220 0.316548270 C15 C 0.335817430 0.548289310 0.326696980 C16 C 0.328021140 0.592061260 0.285731010 C17 C 0.352741470 0.647941350 0.303573500 C18 C 0.226743180 0.467124400 0.360620480 C19 C 0.127199660 0.442638870 0.348185740 C20 C 0.060160530 0.430240990 0.394566720 C21 C 0.414754080 0.451685730 0.333881270 C22 C 0.473321370 0.414237900 0.298955920 C23 C 0.564435950 0.388878970 0.322838540 H1 H 0.394899470 0.514744030 0.465407190 H2 H 0.416393080 0.624915850 0.445509620 H3 H 0.215568420 0.475497660 0.507965390 H4 H 0.561685210 0.447101250 0.458734730 H5 H 0.426313160 0.741610970 0.398490370 H6 H 0.003435840 0.426933560 0.530012100 H7 H 0.732328510 0.367184210 0.426326630 H8 H 0.288119240 0.475036820 0.272325650 H9 H 0.303713650 0.583015100 0.241760430 H10 H 0.102888380 0.433596690 0.304214950 H11 H 0.449004890 0.405200150 0.254985000 H12 H 0.334779320 0.707573190 0.232977410 H13 H -0.088097750 0.392894440 0.364499270 H14 H 0.640793280 0.333145430 0.260813950 O1 O 0.392776690 0.796590640 0.299080610 O2 O -0.162639010 0.383276310 0.471826000 O3 O 0.794718260 0.304806260 0.335640000 N1 N 0.402681950 0.718911990 0.363736690 N2 N 0.007121940 0.424574860 0.486759640 N3 N 0.688894910 0.368672510 0.389780250 N4 N 0.353384470 0.700580080 0.274595960 N5 N -0.042175970 0.406243270 0.397618880 N6 N 0.639597300 0.350340860 0.300639350 #END data_T2_01489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.6474 _cell_length_b 12.6714 _cell_length_c 38.307 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717647160 0.504121480 0.080051830 C2 C 0.779187260 0.539974750 0.113275240 C3 C 0.893078380 0.519210490 0.121857510 C4 C 0.933163620 0.558969040 0.153438870 C5 C 1.039368210 0.605905330 0.201689470 C6 C 0.612426020 0.441701350 0.092082400 C7 C 0.586067510 0.338275350 0.082844340 C8 C 0.485866410 0.295361660 0.096598530 C9 C 0.333167180 0.189732900 0.111944140 C10 C 0.671507300 0.604346190 0.062769980 C11 C 0.694864840 0.637700510 0.028890170 C12 C 0.644400840 0.731603320 0.017997860 C13 C 0.583501230 0.878484860 -0.012142900 C14 C 0.586298700 0.611815720 0.120960480 C15 C 0.707720290 0.598571340 0.135533630 C16 C 0.747705250 0.638403740 0.167134090 C17 C 0.861530560 0.617701910 0.175748990 C18 C 0.540958590 0.500298190 0.114340970 C19 C 0.440693050 0.457469900 0.128121450 C20 C 0.414233120 0.354094370 0.118908760 C21 C 0.600039910 0.662943200 0.085028540 C22 C 0.549491040 0.756894170 0.074167040 C23 C 0.572767900 0.790336100 0.040307940 H1 H 0.773161200 0.458606540 0.062763670 H2 H 0.948270840 0.473963500 0.104664340 H3 H 0.641264320 0.293025220 0.065653360 H4 H 0.750066460 0.592446350 0.011701740 H5 H 1.110516420 0.516681770 0.160784880 H6 H 0.463981800 0.135678890 0.078619870 H7 H 0.693185360 0.766235870 -0.034976260 H8 H 0.530789860 0.657329740 0.138250440 H9 H 0.692509270 0.683666240 0.184321750 H10 H 0.385501270 0.502729270 0.145311250 H11 H 0.494303500 0.802149290 0.091359360 H12 H 0.902751380 0.687030940 0.225493460 H13 H 0.256214810 0.306028340 0.143327890 H14 H 0.485418130 0.936583990 0.029732120 O1 O 1.117796970 0.615608250 0.222174820 O2 O 0.268609550 0.115190950 0.114253150 O3 O 0.569665440 0.943390220 -0.034945640 N1 N 1.039664330 0.553155760 0.169725890 N2 N 0.434913340 0.196765790 0.092873960 N3 N 0.649277120 0.786559270 -0.013385280 N4 N 0.927767700 0.644901250 0.204576080 N5 N 0.323016970 0.288510990 0.127724370 N6 N 0.537380710 0.878304830 0.021465090 #END data_T2_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 20.7744 _cell_length_b 13.9489 _cell_length_c 34.1263 _cell_angle_alpha 90.0 _cell_angle_beta 138.228 _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 0.226085970 0.913690360 0.444370380 C2 C 0.267399420 0.937554740 0.422712170 C3 C 0.360067110 0.915817850 0.451666280 C4 C 0.383913530 0.943729960 0.424569660 C5 C 0.457983560 0.973586530 0.399037610 C6 C 0.192589020 1.008914800 0.446762420 C7 C 0.222347380 1.047204820 0.495947310 C8 C 0.183261150 1.135150360 0.489082500 C9 C 0.141179390 1.275788270 0.500886510 C10 C 0.134504340 0.854988300 0.395431290 C11 C 0.115440330 0.763835570 0.401449380 C12 C 0.027525180 0.722304320 0.351407040 C13 C -0.104672280 0.623979330 0.283522190 C14 C 0.103604530 1.002012080 0.344638120 C15 C 0.200756990 0.985610610 0.368447710 C16 C 0.224507720 1.013569950 0.341285180 C17 C 0.317116180 0.991897520 0.370179040 C18 C 0.125946260 1.056971110 0.392497680 C19 C 0.086786690 1.144957930 0.385565050 C20 C 0.116463780 1.183318270 0.434691860 C21 C 0.067861500 0.903044530 0.341166450 C22 C -0.020119580 0.861588320 0.291067790 C23 C -0.039272070 0.770471710 0.297016530 H1 H 0.277852460 0.876364170 0.486520200 H2 H 0.411528800 0.878695850 0.493572500 H3 H 0.273814790 1.010086680 0.537854810 H4 H 0.166914430 0.726722190 0.443358500 H5 H 0.530082470 0.902402420 0.477531490 H6 H 0.240039890 1.179063780 0.570772790 H7 H 0.014978800 0.582332080 0.371775360 H8 H 0.051843000 1.039340040 0.302488880 H9 H 0.173032800 1.050675780 0.299373570 H10 H 0.035317370 1.182067600 0.343654710 H11 H -0.071582520 0.898703050 0.249159090 H12 H 0.336343050 1.042108180 0.319776520 H13 H 0.046298690 1.318769100 0.413017570 H14 H -0.178761660 0.722038810 0.214020570 O1 O 0.517331180 0.976774270 0.399956010 O2 O 0.136370480 1.340144870 0.522420250 O3 O -0.159225120 0.556374570 0.261049570 N1 N 0.468037140 0.933695610 0.440864380 N2 N 0.196745930 1.192487550 0.528083130 N3 N -0.013784570 0.634328790 0.341949110 N4 N 0.363694290 1.008937160 0.355901860 N5 N 0.092403500 1.267729510 0.443120700 N6 N -0.118127210 0.709570560 0.256986520 #END data_T2_01491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9731 _cell_length_b 21.8821 _cell_length_c 10.9451 _cell_angle_alpha 90.0 _cell_angle_beta 119.2692 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302662900 0.401404630 0.174448470 C2 C 0.298128610 0.373553180 0.041343680 C3 C 0.317192750 0.315527650 0.029491670 C4 C 0.309061050 0.298602820 -0.101299910 C5 C 0.305938650 0.249423520 -0.290759970 C6 C 0.336909050 0.461196880 0.199434720 C7 C 0.388595960 0.476882430 0.320541410 C8 C 0.413088720 0.533687260 0.322739820 C9 C 0.470169070 0.620577800 0.378721700 C10 C 0.239846200 0.419479760 0.137868620 C11 C 0.209910340 0.400067980 0.207170910 C12 C 0.152759700 0.421762290 0.157545540 C13 C 0.059158690 0.443850470 0.117876330 C14 C 0.254263930 0.474546100 -0.037144640 C15 C 0.271794640 0.413349600 -0.073784220 C16 C 0.263625980 0.396478740 -0.204694000 C17 C 0.282665830 0.338491720 -0.216695510 C18 C 0.310574980 0.500993550 0.084306090 C19 C 0.335028630 0.557834280 0.086353110 C20 C 0.386693610 0.573576310 0.207344050 C21 C 0.213512040 0.459276420 0.022739800 C22 C 0.156343410 0.481019470 -0.027015960 C23 C 0.126364510 0.461651110 0.042150220 H1 H 0.323118320 0.370491860 0.263870920 H2 H 0.337525400 0.284792890 0.118407520 H3 H 0.408931320 0.446145880 0.409453410 H4 H 0.230249030 0.369329450 0.296078750 H5 H 0.341894390 0.207508710 -0.093043030 H6 H 0.492244240 0.547303800 0.519874460 H7 H 0.115964750 0.385498740 0.281048980 H8 H 0.233809900 0.505456460 -0.126571850 H9 H 0.243282690 0.427213880 -0.293607280 H10 H 0.314688010 0.588567690 -0.002563920 H11 H 0.136006230 0.511751200 -0.115936830 H12 H 0.265337560 0.323202760 -0.427737560 H13 H 0.415686970 0.662998780 0.185181450 H14 H 0.039408330 0.501193950 -0.053643890 O1 O 0.311502340 0.211251100 -0.363523610 O2 O 0.508972780 0.657552420 0.441508940 O3 O 0.014753490 0.445025960 0.127816490 N1 N 0.322601090 0.245354750 -0.148999700 N2 N 0.463240930 0.563190760 0.424306940 N3 N 0.111283280 0.411856590 0.200941760 N4 N 0.281369610 0.307664430 -0.329256880 N5 N 0.422009690 0.625500340 0.244049420 N6 N 0.070051830 0.474166160 0.020683990 #END data_T2_01492 loop_ _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 24.0163 _cell_length_b 21.5731 _cell_length_c 13.1286 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445388360 0.332589090 0.813095510 C2 C 0.444470650 0.403416700 0.818351370 C3 C 0.443661360 0.438883310 0.906892140 C4 C 0.442912230 0.502990770 0.895491710 C5 C 0.441491320 0.608807500 0.918088110 C6 C 0.394978400 0.313785640 0.748926500 C7 C 0.352537440 0.273873300 0.779081790 C8 C 0.310152300 0.262580970 0.709277730 C9 C 0.231898060 0.229240070 0.624087390 C10 C 0.496803370 0.315394890 0.750394550 C11 C 0.539991690 0.276856800 0.781799920 C12 C 0.583258170 0.266943580 0.713250870 C13 C 0.663083120 0.236151150 0.630378770 C14 C 0.445504900 0.383524570 0.635259070 C15 C 0.444534090 0.431130640 0.721590280 C16 C 0.443790390 0.495257320 0.710067360 C17 C 0.442975860 0.530769170 0.798505710 C18 C 0.395041760 0.341499790 0.652164830 C19 C 0.352666480 0.330248010 0.582255020 C20 C 0.310215750 0.290359450 0.612291530 C21 C 0.496866810 0.343109090 0.653632830 C22 C 0.540120610 0.333231140 0.584974220 C23 C 0.583321820 0.294721900 0.616265060 H1 H 0.445338560 0.311064310 0.888255410 H2 H 0.443617600 0.417476380 0.981619060 H3 H 0.352491210 0.252470040 0.853811550 H4 H 0.539942390 0.255457680 0.856532970 H5 H 0.441734370 0.547334650 1.042352140 H6 H 0.249854450 0.199834770 0.773190020 H7 H 0.644605210 0.206176350 0.778960730 H8 H 0.445553630 0.405053080 0.560102030 H9 H 0.443844710 0.516658220 0.635335770 H10 H 0.352718340 0.351652510 0.507526210 H11 H 0.540169250 0.354639540 0.510248360 H12 H 0.441918820 0.627903500 0.761053160 H13 H 0.250039170 0.280402350 0.491889910 H14 H 0.644789030 0.286744170 0.497660710 O1 O 0.440689230 0.659572930 0.957345930 O2 O 0.188671350 0.203149090 0.603814710 O3 O 0.707152230 0.211485340 0.611399880 N1 N 0.442016160 0.551087050 0.965979600 N2 N 0.262530100 0.226047560 0.714214400 N3 N 0.631763580 0.231963850 0.719600360 N4 N 0.442115570 0.594479120 0.814479650 N5 N 0.262629250 0.269439920 0.562714610 N6 N 0.631862930 0.275356250 0.568100420 #END data_T2_01493 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 20.9566 _cell_length_b 20.9566 _cell_length_c 25.0908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333696590 0.427102410 0.497035420 C2 C 0.320265010 0.383617110 0.544698910 C3 C 0.363300060 0.368039620 0.584892930 C4 C 0.341778340 0.327528980 0.624971170 C5 C 0.330248100 0.263634760 0.698987720 C6 C 0.319010180 0.387562190 0.447278320 C7 C 0.360993320 0.375294150 0.405537990 C8 C 0.338415680 0.338100290 0.363662380 C9 C 0.324934720 0.280336850 0.286430620 C10 C 0.283258410 0.479814060 0.498980620 C11 C 0.295180240 0.545113270 0.500736030 C12 C 0.242535010 0.585504530 0.502371420 C13 C 0.173561560 0.670930860 0.505446310 C14 C 0.218826930 0.382762040 0.496815250 C15 C 0.257764280 0.359491570 0.544579050 C16 C 0.236165270 0.318964940 0.584649210 C17 C 0.279132300 0.303347360 0.624851060 C18 C 0.256509100 0.363436390 0.447158430 C19 C 0.233857220 0.326218900 0.405294360 C20 C 0.275769550 0.313918460 0.363542190 C21 C 0.220757230 0.455688300 0.498860800 C22 C 0.168044870 0.496038200 0.500492320 C23 C 0.179889080 0.561323000 0.502251300 H1 H 0.382244180 0.445840260 0.497129770 H2 H 0.411567390 0.386678540 0.584985480 H3 H 0.409262300 0.393928790 0.405632310 H4 H 0.343451210 0.563742840 0.500832230 H5 H 0.416535420 0.310643730 0.682088140 H6 H 0.411668880 0.325940210 0.304388670 H7 H 0.273089350 0.683521820 0.504909690 H8 H 0.170280510 0.364021150 0.496723400 H9 H 0.187892950 0.300338980 0.584556970 H10 H 0.185586510 0.307588730 0.405203830 H11 H 0.119776070 0.477402930 0.500403360 H12 H 0.234836330 0.240506980 0.681739820 H13 H 0.229969330 0.255804420 0.304039430 H14 H 0.091390120 0.613385060 0.504560180 O1 O 0.341178210 0.235027320 0.739895330 O2 O 0.334783730 0.255124770 0.243809230 O3 O 0.152769660 0.724782460 0.507186990 N1 N 0.371418900 0.302827010 0.670055090 N2 N 0.366869720 0.317127340 0.316763890 N3 N 0.237245040 0.651602790 0.504310470 N4 N 0.273560730 0.265053410 0.669867470 N5 N 0.269011660 0.279353350 0.316576370 N6 N 0.139386820 0.613828930 0.504123020 #END data_T2_01494 loop_ _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 13.0743 _cell_length_b 40.6688 _cell_length_c 24.4237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.783458090 0.834493390 0.552823900 C2 C 0.826002110 0.868953200 0.542266440 C3 C 0.772087850 0.898309400 0.547244350 C4 C 0.824750210 0.927224260 0.535772890 C5 C 0.875407070 0.980784420 0.521771270 C6 C 0.801105320 0.814990180 0.500109640 C7 C 0.726248190 0.798963710 0.469625460 C8 C 0.757967290 0.782483270 0.422688650 C9 C 0.769974000 0.752262710 0.343241990 C10 C 0.852947830 0.818989750 0.596095610 C11 C 0.821687980 0.806338880 0.646329290 C12 C 0.897014770 0.793237720 0.680131320 C13 C 0.989504440 0.769255750 0.749696550 C14 C 0.973087480 0.833694840 0.523566830 C15 C 0.929179690 0.868518640 0.526347690 C16 C 0.981964740 0.897425560 0.514863440 C17 C 0.928167660 0.926788710 0.519817150 C18 C 0.904283490 0.814555640 0.484190700 C19 C 0.936127280 0.798079910 0.437244230 C20 C 0.861384870 0.782047720 0.406732710 C21 C 0.956126130 0.818555230 0.580176730 C22 C 1.031565830 0.805455050 0.613948130 C23 C 1.000432010 0.792802150 0.664175640 H1 H 0.703315360 0.834831990 0.565188080 H2 H 0.692405620 0.898643280 0.559543640 H3 H 0.646564670 0.799299670 0.481922240 H4 H 0.742002830 0.806677180 0.658622990 H5 H 0.725673350 0.969020730 0.546299230 H6 H 0.629150680 0.759805730 0.382858530 H7 H 0.830131400 0.775371350 0.754967710 H8 H 1.053229640 0.833358390 0.511201450 H9 H 1.061652380 0.897088450 0.502574410 H10 H 1.015813650 0.797744830 0.424952700 H11 H 1.111250630 0.805122170 0.601653350 H12 H 1.025626180 0.967757530 0.500020970 H13 H 0.929103800 0.758541780 0.336580600 H14 H 1.130084140 0.774107500 0.708688890 O1 O 0.874826360 1.010482370 0.518444870 O2 O 0.748052270 0.735689060 0.303780120 O3 O 1.012027820 0.756137660 0.792522350 N1 N 0.795048840 0.960050340 0.536598850 N2 N 0.704760820 0.764357530 0.383714330 N3 N 0.892749760 0.778907990 0.731770620 N4 N 0.956595220 0.959369960 0.511674730 N5 N 0.866307140 0.763677320 0.358789950 N6 N 1.054296330 0.778227770 0.706846380 #END data_T2_01495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.7725 _cell_length_b 20.4975 _cell_length_c 18.2545 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438614220 0.229723890 0.517269840 C2 C 0.366785160 0.250124480 0.470992630 C3 C 0.324545060 0.308269240 0.477619460 C4 C 0.260724870 0.317727550 0.430114710 C5 C 0.152344650 0.356437020 0.366081970 C6 C 0.416694800 0.164116810 0.551758530 C7 C 0.416420130 0.149925480 0.626316750 C8 C 0.394583520 0.087030130 0.646755290 C9 C 0.363696800 -0.007789590 0.708110860 C10 C 0.506137220 0.215687400 0.463190910 C11 C 0.581056800 0.244878120 0.463259430 C12 C 0.634429260 0.225379870 0.409187300 C13 C 0.742345550 0.210656020 0.333023980 C14 C 0.400251130 0.143088250 0.420958910 C15 C 0.345911910 0.202985880 0.418589760 C16 C 0.282085910 0.212383150 0.371025000 C17 C 0.239803090 0.270479400 0.377589980 C18 C 0.395821300 0.116977900 0.499355390 C19 C 0.373960410 0.054038470 0.519721120 C20 C 0.373661530 0.039781810 0.594230610 C21 C 0.485263760 0.168548520 0.410787650 C22 C 0.538597270 0.148991560 0.356664530 C23 C 0.613507580 0.178131810 0.356662660 H1 H 0.454824950 0.266339460 0.557973080 H2 H 0.340673730 0.344675170 0.518087480 H3 H 0.432542720 0.186332700 0.666785360 H4 H 0.597172310 0.281286730 0.503728950 H5 H 0.205255490 0.410589390 0.450958880 H6 H 0.398756990 0.077137270 0.764086540 H7 H 0.745395460 0.277134430 0.420687540 H8 H 0.384035490 0.106474690 0.380255020 H9 H 0.265973030 0.175978320 0.330550430 H10 H 0.357841580 0.017634880 0.479247150 H11 H 0.522471440 0.112589010 0.316191640 H12 H 0.144573560 0.273550480 0.298615720 H13 H 0.338076650 -0.059902450 0.611743600 H14 H 0.684714080 0.140094380 0.268345260 O1 O 0.098270480 0.390859690 0.345223770 O2 O 0.352431260 -0.047109780 0.756495380 O3 O 0.807712280 0.215579170 0.305459040 N1 N 0.207062570 0.368915110 0.421902730 N2 N 0.388049940 0.057011290 0.714798600 N3 N 0.712297350 0.244069900 0.393603990 N4 N 0.174381120 0.295109690 0.339854880 N5 N 0.355367960 -0.016794070 0.632750800 N6 N 0.679615500 0.170264540 0.311555970 #END data_T2_01496 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 12.4747 _cell_length_b 48.0065 _cell_length_c 16.3169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725966950 0.454107630 0.458961620 C2 C 0.836010480 0.440050280 0.458591910 C3 C 0.902370190 0.436758540 0.390711980 C4 C 0.999868490 0.423337100 0.403113990 C5 C 1.166213980 0.402983010 0.390946580 C6 C 0.647406590 0.432580120 0.493166260 C7 C 0.555144700 0.423002010 0.454360130 C8 C 0.493983070 0.403295540 0.495847750 C9 C 0.367514710 0.371346380 0.537361360 C10 C 0.732352430 0.477376650 0.522821350 C11 C 0.711560030 0.505466590 0.508942530 C12 C 0.721894180 0.523437350 0.575360600 C13 C 0.727384070 0.561024940 0.662884620 C14 C 0.781338900 0.436092500 0.601817430 C15 C 0.866138260 0.430248260 0.536319970 C16 C 0.963654360 0.416819890 0.548821120 C17 C 1.030066380 0.413512310 0.481022750 C18 C 0.677534550 0.422777990 0.570894770 C19 C 0.616429720 0.403063130 0.612470860 C20 C 0.524180920 0.393470650 0.573756610 C21 C 0.762480530 0.467574550 0.600549920 C22 C 0.772844510 0.485527790 0.667052360 C23 C 0.752091990 0.513612590 0.653269200 H1 H 0.702568020 0.461720750 0.398585730 H2 H 0.879101150 0.444331560 0.330685290 H3 H 0.531879760 0.430573340 0.394330680 H4 H 0.688299480 0.513035920 0.448909800 H5 H 1.087560260 0.420790380 0.289746260 H6 H 0.356343470 0.391829170 0.423792980 H7 H 0.685828540 0.565477930 0.538701970 H8 H 0.804743140 0.428478300 0.662190950 H9 H 0.986921930 0.409252510 0.608854290 H10 H 0.639701250 0.395494100 0.672501340 H11 H 0.796119930 0.477956680 0.727079770 H12 H 1.175146610 0.392294380 0.515713400 H13 H 0.443927970 0.363333500 0.649761030 H14 H 0.773412690 0.536981820 0.764669690 O1 O 1.249737440 0.394455670 0.362715550 O2 O 0.289326090 0.356419610 0.538781460 O3 O 0.722096070 0.584495480 0.689703280 N1 N 1.083362180 0.416710150 0.350131890 N2 N 0.399400470 0.389617230 0.475512270 N3 N 0.707561680 0.552043560 0.583001730 N4 N 1.130533700 0.401363040 0.471831630 N5 N 0.446572270 0.374269960 0.597211850 N6 N 0.754733670 0.536696350 0.704701480 #END data_T2_01497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3929 _cell_length_b 18.0009 _cell_length_c 24.1149 _cell_angle_alpha 90.0 _cell_angle_beta 116.3942 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280359750 0.534906730 0.072461060 C2 C 0.378400770 0.535928510 0.100567030 C3 C 0.431369600 0.594567410 0.133165090 C4 C 0.519380560 0.584551840 0.155135180 C5 C 0.666519940 0.596049330 0.200314390 C6 C 0.248461120 0.517875710 0.003603610 C7 C 0.192151260 0.561337130 -0.045352270 C8 C 0.170853670 0.536134890 -0.104952370 C9 C 0.116254220 0.519600810 -0.210308840 C10 C 0.256829290 0.467367090 0.100284500 C11 C 0.207586240 0.468363090 0.132643660 C12 C 0.193363780 0.400687230 0.154382620 C13 C 0.151826680 0.305764830 0.199147690 C14 C 0.342675530 0.412738610 0.053547330 C15 C 0.412306700 0.469456650 0.090276030 C16 C 0.500338990 0.459354860 0.112231890 C17 C 0.553365360 0.517925430 0.144820300 C18 C 0.282367300 0.451403480 -0.006687520 C19 C 0.261121540 0.426123200 -0.066285620 C20 C 0.204838550 0.469508430 -0.115267420 C21 C 0.290735530 0.400894770 0.089993480 C22 C 0.276556060 0.333149960 0.111710290 C23 C 0.227348460 0.334060940 0.144067770 H1 H 0.254026140 0.586539440 0.080455050 H2 H 0.405179520 0.645900040 0.141116040 H3 H 0.165966230 0.612672750 -0.037401580 H4 H 0.181406910 0.519702290 0.140593830 H5 H 0.587237340 0.682342510 0.203671380 H6 H 0.083460880 0.612349760 -0.172254940 H7 H 0.116048030 0.416589290 0.202611360 H8 H 0.369014360 0.361108230 0.045554420 H9 H 0.526521150 0.408014040 0.104287460 H10 H 0.287308630 0.374785340 -0.074230330 H11 H 0.302748520 0.281815520 0.103764740 H12 H 0.685807310 0.489098790 0.173753970 H13 H 0.182029060 0.419105180 -0.202172810 H14 H 0.214616480 0.223345200 0.172692760 O1 O 0.738391430 0.620795150 0.228112090 O2 O 0.076706490 0.528859570 -0.265642020 O3 O 0.119517570 0.271743750 0.226725850 N1 N 0.588974980 0.630524190 0.188649800 N2 N 0.117759250 0.565059370 -0.162986500 N3 N 0.148218160 0.381945880 0.187639290 N4 N 0.642061910 0.526448360 0.172537140 N5 N 0.170846600 0.460983760 -0.179099250 N6 N 0.201305540 0.277870080 0.171526700 #END data_T2_01498 loop_ _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 24.4646 _cell_length_b 12.7657 _cell_length_c 12.8505 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418004170 0.271241200 0.728761720 C2 C 0.382349530 0.193500820 0.668777660 C3 C 0.337872670 0.138619420 0.708624160 C4 C 0.310598940 0.071277910 0.641179940 C5 C 0.252755640 -0.047590010 0.563552090 C6 C 0.476714590 0.231124940 0.719334490 C7 C 0.511603210 0.207872090 0.801703620 C8 C 0.563713330 0.172178440 0.776788550 C9 C 0.652373910 0.111733400 0.777649640 C10 C 0.415884510 0.373979010 0.667628430 C11 C 0.399603260 0.470833610 0.706509060 C12 C 0.400526510 0.555273090 0.638093700 C13 C 0.394714120 0.716542770 0.558669160 C14 C 0.448623850 0.249113240 0.537868580 C15 C 0.399009790 0.181461170 0.564912520 C16 C 0.371761760 0.114128950 0.497348600 C17 C 0.327297900 0.059210280 0.537073300 C18 C 0.493374990 0.219085040 0.615468700 C19 C 0.545492570 0.183381220 0.590425800 C20 C 0.580412430 0.160110520 0.672681780 C21 C 0.432544840 0.361939200 0.563762530 C22 C 0.433492540 0.446342760 0.495232480 C23 C 0.417225440 0.543205550 0.533987290 H1 H 0.405062400 0.280589950 0.809437980 H2 H 0.325005090 0.147929080 0.788838380 H3 H 0.498734400 0.217173810 0.881918040 H4 H 0.386733190 0.480125960 0.786723900 H5 H 0.243795320 -0.004081490 0.720422420 H6 H 0.609648530 0.141790000 0.916429150 H7 H 0.373750020 0.695476760 0.715947740 H8 H 0.461563530 0.239758470 0.457191790 H9 H 0.384627560 0.104841570 0.417130780 H10 H 0.558357200 0.174086050 0.510208200 H11 H 0.446356220 0.437038280 0.415015330 H12 H 0.292229090 -0.039082860 0.418470630 H13 H 0.658083110 0.106790610 0.614477430 H14 H 0.422184970 0.660475810 0.413996350 O1 O 0.216201740 -0.109900510 0.549428830 O2 O 0.696727780 0.081704280 0.806870320 O3 O 0.386884390 0.808929380 0.543548560 N1 N 0.265649560 0.006060010 0.654882930 N2 N 0.607860950 0.142491660 0.838224900 N3 N 0.387222410 0.660405790 0.650707420 N4 N 0.291734680 -0.012790530 0.492260000 N5 N 0.633946010 0.123640400 0.675601950 N6 N 0.413307400 0.641554780 0.488084220 #END data_T2_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,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.7102 _cell_length_b 27.9814 _cell_length_c 26.0626 _cell_angle_alpha 90.0 _cell_angle_beta 24.4846 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025891490 0.630825110 0.422369920 C2 C 0.292664990 0.605600690 0.304542270 C3 C 0.198329360 0.584399300 0.286728790 C4 C 0.482675460 0.563191870 0.172322200 C5 C 0.842130190 0.524043250 0.003348490 C6 C 0.066300810 0.605593970 0.461845660 C7 C -0.218415640 0.584380100 0.576329990 C8 C -0.124489940 0.563165740 0.594251420 C9 C -0.116471190 0.524011540 0.669495740 C10 C 0.179438460 0.681291300 0.383208570 C11 C -0.010093210 0.723726160 0.431534970 C12 C 0.179048000 0.766175200 0.383275650 C13 C 0.362804280 0.844517250 0.336371950 C14 C 0.699619410 0.630831100 0.250532370 C15 C 0.659240860 0.605604030 0.211045390 C16 C 0.943993790 0.584406010 0.096543520 C17 C 0.850103640 0.563195240 0.078607910 C18 C 0.432879030 0.605597240 0.368348210 C19 C 0.527256850 0.584386760 0.386142550 C20 C 0.242938870 0.563168970 0.500537040 C21 C 0.546017080 0.681294620 0.289710950 C22 C 0.735574900 0.723732760 0.241348750 C23 C 0.546475360 0.766178600 0.289561590 H1 H -0.258840810 0.630821340 0.494990910 H2 H -0.084780870 0.584401980 0.358937610 H3 H -0.501521480 0.584379400 0.648535720 H4 H -0.293194570 0.723721450 0.503737490 H5 H 0.268778140 0.533062540 0.167399770 H6 H -0.608830150 0.533037970 0.777263520 H7 H -0.170023950 0.826455610 0.472268530 H8 H 0.984357730 0.630832510 0.177907210 H9 H 1.227103800 0.584413740 0.024334870 H10 H 0.810371120 0.584391170 0.313930930 H11 H 1.018693460 0.723733140 0.169134260 H12 H 1.334470230 0.533072160 -0.104410070 H13 H 0.456860280 0.533048350 0.505455050 H14 H 0.895666170 0.826465220 0.200460390 O1 O 0.939180420 0.502423270 -0.064088500 O2 O -0.213506580 0.502396160 0.736931960 O3 O 0.362851030 0.887779300 0.336330590 N1 N 0.486290980 0.539386730 0.124393970 N2 N -0.334602150 0.539357630 0.694845660 N3 N 0.075808920 0.813814680 0.409586670 N4 N 1.060243290 0.539392000 -0.021995260 N5 N 0.239350710 0.539362620 0.548456170 N6 N 0.649762460 0.813819800 0.263196920 #END data_T2_01500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.7117 _cell_length_b 8.8566 _cell_length_c 16.4596 _cell_angle_alpha 90.0 _cell_angle_beta 130.3346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267758420 0.900367010 0.268765370 C2 C 0.251483000 0.961553430 0.170015160 C3 C 0.235513600 1.111523170 0.136925870 C4 C 0.222276620 1.144466850 0.044484940 C5 C 0.196634290 1.256363790 -0.100229770 C6 C 0.201630340 0.776887100 0.229020610 C7 C 0.143721620 0.771550750 0.245544760 C8 C 0.088544650 0.649145460 0.202738230 C9 C -0.014487360 0.474338660 0.149639730 C10 C 0.353512450 0.820245420 0.335083360 C11 C 0.423322770 0.851408710 0.440774350 C12 C 0.495896840 0.765522410 0.487152500 C13 C 0.628642170 0.658120530 0.598649810 C14 C 0.272640520 0.692111640 0.163204040 C15 C 0.254139450 0.848241290 0.112579310 C16 C 0.240917100 0.881031470 0.020093480 C17 C 0.224939290 1.030891350 -0.013084440 C18 C 0.204286660 0.663574260 0.171584260 C19 C 0.149125160 0.541056850 0.128711010 C20 C 0.091207050 0.535569670 0.145168530 C21 C 0.356168910 0.706932590 0.277647020 C22 C 0.428726100 0.620915950 0.323941190 C23 C 0.498559560 0.651947100 0.429583310 H1 H 0.265693740 0.988384600 0.313375410 H2 H 0.233470700 1.199031240 0.181293640 H3 H 0.141674040 0.859064630 0.289905340 H4 H 0.421269490 0.938929110 0.485126540 H5 H 0.198990820 1.382191320 0.009978960 H6 H 0.005714550 0.666237630 0.238744710 H7 H 0.594497010 0.834516600 0.649796250 H8 H 0.274702580 0.604100510 0.118588210 H9 H 0.242977390 0.793516440 -0.024255580 H10 H 0.151180830 0.453547470 0.084354890 H11 H 0.430775900 0.533412400 0.279576750 H12 H 0.206713430 1.052776100 -0.156996040 H13 H 0.013437970 0.336819980 0.071771560 H14 H 0.602219040 0.505098900 0.482821840 O1 O 0.181738770 1.349517010 -0.164250040 O2 O -0.072109680 0.409149930 0.136229690 O3 O 0.701218030 0.630187260 0.676112050 N1 N 0.205132890 1.278968900 -0.009829760 N2 N 0.024336730 0.609286920 0.204141210 N3 N 0.575063560 0.766660020 0.588640930 N4 N 0.209292240 1.101554800 -0.099757690 N5 N 0.028495610 0.431873170 0.114212600 N6 N 0.579222720 0.589246150 0.498712450 #END data_T2_01501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9105 _cell_length_b 18.0129 _cell_length_c 18.4783 _cell_angle_alpha 90.0 _cell_angle_beta 62.3427 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503951430 0.242031470 0.237805840 C2 C 0.596178090 0.312675950 0.249270430 C3 C 0.532395640 0.384893940 0.250457690 C4 C 0.636522830 0.441904610 0.261713790 C5 C 0.755417130 0.553769870 0.278075220 C6 C 0.659881500 0.201709720 0.164250130 C7 C 0.649690700 0.180607120 0.093922790 C8 C 0.807412810 0.144269790 0.033655030 C9 C 1.025198540 0.083852400 -0.081973440 C10 C 0.460058920 0.193181080 0.312165720 C11 C 0.281836900 0.164933200 0.366230510 C12 C 0.271484230 0.121455050 0.430387970 C13 C 0.179071830 0.047862460 0.544399940 C14 C 0.802674060 0.214943100 0.255731020 C15 C 0.758713260 0.297936980 0.259023580 C16 C 0.863013920 0.354913140 0.270296880 C17 C 0.799435800 0.427131430 0.271489660 C18 C 0.822417900 0.186970720 0.174003220 C19 C 0.980312480 0.150626160 0.113762220 C20 C 0.970326500 0.129496600 0.043430670 C21 C 0.622595270 0.178442100 0.321918950 C22 C 0.612457060 0.134952350 0.386069650 C23 C 0.434396810 0.106681850 0.440163850 H1 H 0.377705100 0.253482280 0.230229640 H2 H 0.406856810 0.396272250 0.242932380 H3 H 0.524158110 0.191990440 0.086394440 H4 H 0.156311790 0.176322250 0.358698330 H5 H 0.510529970 0.547707450 0.261254390 H6 H 0.757507210 0.117490120 -0.068367120 H7 H -0.017117680 0.084559900 0.505081050 H8 H 0.928923920 0.203497230 0.263306190 H9 H 0.988529720 0.343525910 0.277836600 H10 H 1.105834450 0.139243820 0.121298920 H11 H 0.737986950 0.123575410 0.393602260 H12 H 0.983044490 0.504859320 0.289608270 H13 H 1.230020880 0.074640270 -0.040012990 H14 H 0.455397980 0.041710400 0.533433930 O1 O 0.776091370 0.619624630 0.284411480 O2 O 1.100470340 0.054554770 -0.148520000 O3 O 0.083050340 0.011312090 0.604669990 N1 N 0.613494270 0.518575510 0.265951270 N2 N 0.844524560 0.116165760 -0.042377220 N3 N 0.119966550 0.085344360 0.494000170 N4 N 0.867977380 0.495498570 0.281222000 N5 N 1.099008370 0.093089200 -0.027106800 N6 N 0.374450270 0.062267740 0.509270860 #END data_T2_01502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.5323 _cell_length_b 15.5261 _cell_length_c 22.8525 _cell_angle_alpha 90.0 _cell_angle_beta 144.3605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300072410 0.573934880 0.350756840 C2 C 0.217566370 0.563728030 0.288034980 C3 C 0.189306810 0.599177260 0.310087130 C4 C 0.112167630 0.582330220 0.243247020 C5 C -0.008860050 0.574055180 0.158705850 C6 C 0.331732230 0.482663900 0.375818700 C7 C 0.399488690 0.449927450 0.471704830 C8 C 0.418389040 0.364884020 0.478711210 C9 C 0.474608310 0.230759850 0.530453340 C10 C 0.291459590 0.611797100 0.280255200 C11 C 0.325326550 0.687658660 0.295767460 C12 C 0.310323900 0.711243050 0.222377540 C13 C 0.303968140 0.777603510 0.125738040 C14 C 0.213125330 0.480895020 0.192598920 C15 C 0.170258460 0.513104970 0.201981100 C16 C 0.093076080 0.496203210 0.135042020 C17 C 0.064749700 0.531589520 0.156993040 C18 C 0.284424010 0.432040410 0.289764330 C19 C 0.303256830 0.346952360 0.296657820 C20 C 0.370971070 0.314142990 0.392457200 C21 C 0.244151290 0.561173690 0.194200670 C22 C 0.229095320 0.584683980 0.120721580 C23 C 0.262906100 0.660502480 0.136123740 H1 H 0.336816750 0.613255700 0.417598240 H2 H 0.225844550 0.638279830 0.376543890 H3 H 0.436023450 0.489027670 0.538162200 H4 H 0.361858070 0.726755910 0.362225790 H5 H 0.082336550 0.643699860 0.293336880 H6 H 0.524957100 0.329415220 0.633672010 H7 H 0.368720260 0.830054520 0.263147480 H8 H 0.176377430 0.441573610 0.125756800 H9 H 0.056540770 0.457112720 0.068578230 H10 H 0.266718630 0.307859510 0.230194660 H11 H 0.192554150 0.545587840 0.054259530 H12 H -0.055194920 0.496530970 0.043165110 H13 H 0.387426840 0.182246360 0.383500440 H14 H 0.231190080 0.682884530 0.012976600 O1 O -0.062602750 0.583495900 0.135835370 O2 O 0.518754730 0.170707300 0.582842130 O3 O 0.313539860 0.828267850 0.096177860 N1 N 0.066310350 0.606993020 0.242298050 N2 N 0.480325510 0.313011560 0.560643360 N3 N 0.334204430 0.781285700 0.214077320 N4 N -0.007760230 0.527731980 0.107562400 N5 N 0.406254680 0.233750230 0.425907750 N6 N 0.260133480 0.702024530 0.079341420 #END data_T2_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 8.6111 _cell_length_b 17.4532 _cell_length_c 22.0008 _cell_angle_alpha 90.0 _cell_angle_beta 69.5206 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.534541510 0.048367740 0.328417520 C2 C 0.522582090 -0.032511650 0.356480710 C3 C 0.634975410 -0.066048470 0.381036050 C4 C 0.601860930 -0.140555680 0.404477770 C5 C 0.604294840 -0.260189620 0.448217540 C6 C 0.531112280 0.039024360 0.259765680 C7 C 0.650694020 0.065644140 0.202974970 C8 C 0.624755960 0.051313620 0.145055430 C9 C 0.640422890 0.042746870 0.038645930 C10 C 0.372852260 0.088767470 0.367657170 C11 C 0.359361120 0.157195910 0.401607690 C12 C 0.200320410 0.184680160 0.434455490 C13 C -0.029665920 0.253283570 0.495568240 C14 C 0.275616740 -0.024498280 0.326434580 C15 C 0.381700710 -0.072157990 0.355401760 C16 C 0.348404080 -0.146694580 0.378841400 C17 C 0.460652010 -0.180294210 0.403396370 C18 C 0.390230160 -0.000622320 0.258686670 C19 C 0.364119760 -0.015002930 0.200780370 C20 C 0.483547020 0.011574900 0.143973850 C21 C 0.231969930 0.049120790 0.366578260 C22 C 0.072788610 0.076549260 0.399412970 C23 C 0.059111720 0.144941760 0.433374110 H1 H 0.643972390 0.079160510 0.329255940 H2 H 0.743768630 -0.035423140 0.381873210 H3 H 0.759493940 0.096264270 0.203811370 H4 H 0.468169130 0.187810010 0.402442960 H5 H 0.792241140 -0.179565500 0.439580030 H6 H 0.825307750 0.097780570 0.064617130 H7 H 0.211850940 0.290511730 0.482937580 H8 H 0.166190410 -0.055295610 0.325596900 H9 H 0.239589700 -0.177308080 0.378012310 H10 H 0.255311970 -0.045621530 0.199950490 H11 H -0.036011230 0.045924800 0.398581630 H12 H 0.382677770 -0.294823660 0.436443500 H13 H 0.415742710 -0.017476090 0.061480260 H14 H -0.197712630 0.175254350 0.479799870 O1 O 0.644628670 -0.315282920 0.472670820 O2 O 0.688049000 0.049000850 -0.019817100 O3 O -0.117683060 0.302133920 0.529624640 N1 N 0.685954180 -0.190053980 0.431715100 N2 N 0.716896110 0.069361910 0.080979060 N3 N 0.143082440 0.249651210 0.472251040 N4 N 0.465374440 -0.252128690 0.430025890 N5 N 0.496316870 0.007286720 0.079289720 N6 N -0.077497290 0.187576070 0.470561880 #END data_T2_01504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8814 _cell_length_b 18.2766 _cell_length_c 35.5339 _cell_angle_alpha 90.0 _cell_angle_beta 162.0496 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330543290 0.470375380 0.225588800 C2 C 0.371001250 0.477432190 0.284283750 C3 C 0.622417190 0.501151830 0.402677120 C4 C 0.615532920 0.503761960 0.439051990 C5 C 0.715631420 0.517781840 0.542009880 C6 C 0.241569390 0.390943240 0.182917570 C7 C 0.384151100 0.341915210 0.216069880 C8 C 0.268384310 0.271765930 0.167172680 C9 C 0.167519490 0.151514250 0.112748230 C10 C 0.064712140 0.517078750 0.109733620 C11 C 0.058615450 0.574129630 0.081373760 C12 C -0.205854650 0.610088500 -0.029043540 C13 C -0.581160740 0.685671470 -0.197005470 C14 C -0.129105730 0.432821850 0.079616090 C15 C 0.120905410 0.456999290 0.204859660 C16 C 0.113689370 0.459588600 0.241118180 C17 C 0.364855660 0.483281600 0.359443270 C18 C -0.008527810 0.370510100 0.103493080 C19 C -0.124581800 0.300351580 0.054509400 C20 C 0.017706880 0.251285320 0.087563930 C21 C -0.185385340 0.496645720 0.030309040 C22 C -0.450114510 0.532566080 -0.080185790 C23 C -0.456531480 0.589608210 -0.108652160 H1 H 0.524808890 0.486246350 0.287284160 H2 H 0.815551250 0.516937890 0.464008180 H3 H 0.577298440 0.357699260 0.277408430 H4 H 0.251778490 0.589911100 0.142721070 H5 H 1.027202450 0.541891420 0.624552970 H6 H 0.525387150 0.206575110 0.231552940 H7 H -0.159996610 0.695601120 -0.052005120 H8 H -0.323360380 0.416950590 0.017927290 H9 H -0.079478030 0.443813850 0.179769980 H10 H -0.317736180 0.284574830 -0.006831450 H11 H -0.643253880 0.516786440 -0.141518290 H12 H 0.300136410 0.482489910 0.393655380 H13 H -0.201682930 0.147173580 0.000652990 H14 H -0.887064750 0.636198520 -0.282904110 O1 O 0.840124750 0.531179210 0.620847720 O2 O 0.181002630 0.090766380 0.104656400 O3 O -0.719189180 0.733074060 -0.267768640 N1 N 0.823066920 0.524277280 0.548238060 N2 N 0.353700150 0.210623800 0.180645190 N3 N -0.287416230 0.668034150 -0.084606770 N4 N 0.431488820 0.492285340 0.423882770 N5 N -0.037877000 0.178631630 0.056290480 N6 N -0.678994080 0.636042150 -0.208961760 #END data_T2_01505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1962 _cell_length_b 12.2746 _cell_length_c 63.3508 _cell_angle_alpha 90.0 _cell_angle_beta 20.4578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340650530 0.145437930 0.704345930 C2 C 0.189169640 0.114917450 0.750888500 C3 C -0.155564240 0.117722960 0.813346780 C4 C -0.242110660 0.086667140 0.848109250 C5 C -0.514575940 0.044155010 0.924363280 C6 C 0.605252970 0.234423320 0.664847710 C7 C 0.610445930 0.337749150 0.654946760 C8 C 0.873925420 0.407227750 0.617328910 C9 C 1.247452550 0.550243860 0.559999010 C10 C 0.541740120 0.045752800 0.663585720 C11 C 0.493433520 -0.009589740 0.652643630 C12 C 0.703376440 -0.098822140 0.613989260 C13 C 0.978083810 -0.248725110 0.554749260 C14 C 0.800121020 0.085180440 0.655045800 C15 C 0.439168440 0.082131250 0.724064160 C16 C 0.352965990 0.051031460 0.758782630 C17 C 0.008469210 0.053804640 0.821222580 C18 C 0.855253270 0.201637070 0.638023230 C19 C 1.118980980 0.271056890 0.600382170 C20 C 1.124505870 0.374365520 0.590442190 C21 C 0.791740450 0.012966340 0.636761240 C22 C 1.001966010 -0.076281400 0.598079280 C23 C 0.953955890 -0.131684600 0.587102600 H1 H 0.146458020 0.170904790 0.725183350 H2 H -0.348629410 0.143035360 0.834060170 H3 H 0.417366200 0.363064960 0.675663810 H4 H 0.300337250 0.015730440 0.673364830 H5 H -0.786289110 0.097822840 0.942679990 H6 H 0.826871780 0.561144070 0.609098710 H7 H 0.580202200 -0.170318160 0.604306560 H8 H 0.994297970 0.059714410 0.634212030 H9 H 0.546051480 0.025701460 0.738063060 H10 H 1.312052300 0.245730290 0.579666150 H11 H 1.195022360 -0.101603270 0.577367150 H12 H -0.059505480 0.002508330 0.864697740 H13 H 1.553661210 0.465829370 0.531115150 H14 H 1.306991400 -0.265631280 0.526323200 O1 O -0.734229350 0.029752000 0.973897110 O2 O 1.384573980 0.638288640 0.535754410 O3 O 1.060557500 -0.322444190 0.529467130 N1 N -0.554419850 0.080032750 0.910212220 N2 N 0.954480540 0.513422590 0.598191880 N3 N 0.723822170 -0.170752030 0.593694580 N4 N -0.162993860 0.028698870 0.868213030 N5 N 1.345905620 0.462089040 0.556192960 N6 N 1.115247560 -0.222085930 0.551695610 #END data_T2_01506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.3571 _cell_length_b 15.5184 _cell_length_c 20.8658 _cell_angle_alpha 90.0 _cell_angle_beta 151.9629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213116860 0.158166890 0.996792770 C2 C 0.310625190 0.087419860 1.104884420 C3 C 0.453120130 0.098120480 1.244471040 C4 C 0.523744360 0.025415420 1.326237380 C5 C 0.685487900 -0.072361190 1.502396210 C6 C 0.169119760 0.127240500 0.893853850 C7 C 0.192619100 0.171427200 0.855963710 C8 C 0.144205550 0.132218660 0.760203840 C9 C 0.086246560 0.096267770 0.608726020 C10 C 0.072107330 0.158374610 0.921252510 C11 C 0.014068210 0.228730090 0.906449060 C12 C -0.115894280 0.215694950 0.833793110 C13 C -0.324354270 0.228047680 0.724962560 C14 C 0.085183600 0.009786250 0.893867670 C15 C 0.241016310 0.006685880 1.048882540 C16 C 0.311526730 -0.066103280 1.130556100 C17 C 0.453973680 -0.055506250 1.270105380 C18 C 0.099510580 0.046505960 0.837851680 C19 C 0.051024460 0.007201650 0.742047820 C20 C 0.074434920 0.051296750 0.704071710 C21 C 0.002498070 0.077640030 0.865250360 C22 C -0.127525630 0.064505450 0.792533690 C23 C -0.185664920 0.134773490 0.777661160 H1 H 0.267189510 0.220875140 1.040295810 H2 H 0.506867670 0.160475660 1.287715840 H3 H 0.246376870 0.233779330 0.899216100 H4 H 0.067837890 0.291078740 0.949710050 H5 H 0.741347910 0.058202700 1.536727160 H6 H 0.192727390 0.212587070 0.718559680 H7 H -0.183148010 0.333222750 0.825006440 H8 H 0.031119950 -0.052924650 0.850372690 H9 H 0.257755980 -0.128451410 1.087300340 H10 H -0.002736280 -0.055149480 0.698799470 H11 H -0.181274940 0.002150850 0.749293220 H12 H 0.538984760 -0.176503350 1.373921630 H13 H -0.009638920 -0.022118190 0.555751260 H14 H -0.385513040 0.098517010 0.662198240 O1 O 0.794072640 -0.104012880 1.615175870 O2 O 0.073479870 0.098765410 0.540555020 O3 O -0.420194280 0.257208820 0.680382080 N1 N 0.662921720 0.013304300 1.466207410 N2 N 0.149768770 0.157707490 0.700919530 N3 N -0.201841970 0.270554700 0.800451380 N4 N 0.553934230 -0.113101830 1.378524650 N5 N 0.040782070 0.031301060 0.613237310 N6 N -0.310828950 0.144148210 0.712769100 #END data_T2_01507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.442 _cell_length_b 15.7821 _cell_length_c 14.4038 _cell_angle_alpha 90.0 _cell_angle_beta 96.9443 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697095900 0.237939730 0.375807590 C2 C 0.621300820 0.228070090 0.451183880 C3 C 0.521994090 0.268379700 0.452423610 C4 C 0.464915960 0.250917280 0.527500300 C5 C 0.341139320 0.243926480 0.633838870 C6 C 0.806068510 0.266812110 0.426517860 C7 C 0.862157550 0.339714190 0.407021470 C8 C 0.960513370 0.354843830 0.461350940 C9 C 1.123594560 0.407994710 0.529388690 C10 C 0.715314780 0.148624470 0.339534090 C11 C 0.695052180 0.122141200 0.246905130 C12 C 0.717028500 0.037861060 0.228085890 C13 C 0.739138480 -0.092458910 0.161122470 C14 C 0.772258820 0.135133950 0.507154910 C15 C 0.662197180 0.172133290 0.522649990 C16 C 0.605182500 0.154596880 0.597795310 C17 C 0.505907320 0.194850420 0.599132530 C18 C 0.846965140 0.210875070 0.497984520 C19 C 0.945346640 0.225930190 0.552394770 C20 C 1.001504960 0.298777050 0.532983500 C21 C 0.756211330 0.092687280 0.411000750 C22 C 0.778241000 0.008357960 0.392277690 C23 C 0.758019800 -0.018205710 0.299717920 H1 H 0.665327500 0.281389240 0.320298640 H2 H 0.490410040 0.311573390 0.397222760 H3 H 0.830569820 0.382911540 0.351825540 H4 H 0.663460490 0.165343010 0.191714920 H5 H 0.314946550 0.320384160 0.513702260 H6 H 1.031291270 0.470584310 0.418071300 H7 H 0.679298240 0.012420970 0.080933880 H8 H 0.804022270 0.091686460 0.562667590 H9 H 0.636766980 0.111389630 0.652982460 H10 H 0.976927550 0.182726540 0.607586760 H11 H 0.809818550 -0.034841150 0.447475450 H12 H 0.433838160 0.157767470 0.721465220 H13 H 1.150184730 0.307966910 0.625833130 H14 H 0.798192190 -0.150195370 0.288696690 O1 O 0.261467300 0.255546680 0.672783620 O2 O 1.202344630 0.452819000 0.547171220 O3 O 0.740012170 -0.148948790 0.104367010 N1 N 0.365656140 0.279464640 0.550250490 N2 N 1.035707590 0.419966120 0.460807700 N3 N 0.706492120 -0.008584030 0.145451660 N4 N 0.429687960 0.191883660 0.662145760 N5 N 1.099739210 0.332385440 0.572703450 N6 N 0.770523670 -0.096165000 0.257347360 #END data_T2_01508 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6216 _cell_length_b 7.357 _cell_length_c 31.8418 _cell_angle_alpha 90.0 _cell_angle_beta 85.6845 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600019900 0.323529120 0.624206380 C2 C 0.625894410 0.320438070 0.576501340 C3 C 0.620567470 0.468098930 0.549419810 C4 C 0.647454300 0.437249320 0.506843380 C5 C 0.682991510 0.458246410 0.435024920 C6 C 0.514063090 0.179497890 0.633559180 C7 C 0.414670360 0.208623260 0.654461770 C8 C 0.347478850 0.059206930 0.659883630 C9 C 0.209402850 -0.138610400 0.676651630 C10 C 0.699318530 0.253443270 0.643719770 C11 C 0.755720890 0.344776260 0.673152300 C12 C 0.844365990 0.257591070 0.687103110 C13 C 0.993903890 0.174630860 0.719610010 C14 C 0.657347220 0.005897010 0.596654660 C15 C 0.657086310 0.147614020 0.561510500 C16 C 0.684015950 0.116551960 0.518926320 C17 C 0.678718780 0.264023540 0.491817680 C18 C 0.545255040 0.006672710 0.618568210 C19 C 0.478119550 -0.142927270 0.623967890 C20 C 0.378743060 -0.114019330 0.644857860 C21 C 0.730510680 0.080618060 0.628728790 C22 C 0.819169470 -0.006772430 0.642658600 C23 C 0.875630440 0.084365640 0.672077460 H1 H 0.575791290 0.457770790 0.635849080 H2 H 0.596486420 0.601572330 0.561000190 H3 H 0.390585740 0.342099260 0.666039320 H4 H 0.731631680 0.478255140 0.684726610 H5 H 0.633064620 0.684656360 0.471637190 H6 H 0.199497610 0.138229060 0.692850870 H7 H 0.917713430 0.425018710 0.732169260 H8 H 0.681574780 -0.128341020 0.585009240 H9 H 0.708114660 -0.016921120 0.507351310 H10 H 0.502214710 -0.276397840 0.612390110 H11 H 0.843259750 -0.140240800 0.631077740 H12 H 0.723744220 0.182230830 0.428056400 H13 H 0.290177480 -0.364198050 0.649270990 H14 H 1.008391740 -0.077408910 0.688589130 O1 O 0.693983990 0.517672150 0.399513230 O2 O 0.124527820 -0.200028380 0.690067170 O3 O 1.067861850 0.176660980 0.741704590 N1 N 0.650781910 0.551376240 0.471961150 N2 N 0.245223440 0.040260830 0.678875950 N3 N 0.917008940 0.308494100 0.715663460 N4 N 0.699619570 0.280783630 0.448489820 N5 N 0.294060740 -0.230331730 0.655404370 N6 N 0.965846610 0.037901400 0.692191880 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9328 _cell_length_b 12.8182 _cell_length_c 23.8564 _cell_angle_alpha 90.0 _cell_angle_beta 64.3274 _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 0.427616270 1.241766020 0.051204210 C2 C 0.409731100 1.354864620 0.069299900 C3 C 0.442734750 1.434929410 0.073775450 C4 C 0.418659190 1.532896560 0.090999750 C5 C 0.399142800 1.705891750 0.117236760 C6 C 0.387665070 1.174364720 0.104618480 C7 C 0.402108970 1.102627060 0.138806470 C8 C 0.359469530 1.048752100 0.185743780 C9 C 0.305695860 0.941512690 0.266808180 C10 C 0.416005540 1.217824400 -0.004812940 C11 C 0.454283880 1.182671360 -0.062646590 C12 C 0.435486050 1.165398980 -0.107754080 C13 C 0.425714670 1.125719080 -0.196567500 C14 C 0.326059630 1.273580640 0.073872250 C15 C 0.354474030 1.372174800 0.081633540 C16 C 0.330334510 1.470140900 0.098863770 C17 C 0.363273670 1.550247050 0.103362030 C18 C 0.332407630 1.191675040 0.116952290 C19 C 0.289707570 1.137839140 0.163895060 C20 C 0.304083850 1.066102580 0.198106300 C21 C 0.360748090 1.235134820 0.007520810 C22 C 0.341883060 1.217883100 -0.037558000 C23 C 0.380100660 1.182749400 -0.095391850 H1 H 0.470536830 1.228323540 0.041625090 H2 H 0.485411400 1.421556920 0.064243780 H3 H 0.444785290 1.089260180 0.129278190 H4 H 0.496959770 1.169310710 -0.072170730 H5 H 0.477578670 1.642855880 0.094685680 H6 H 0.392028230 0.943057370 0.231614230 H7 H 0.501906920 1.111724570 -0.192604190 H8 H 0.283139110 1.287029370 0.083453290 H9 H 0.287660220 1.483506770 0.108382870 H10 H 0.247032930 1.151210460 0.173417510 H11 H 0.299207860 1.231260150 -0.028031290 H12 H 0.316938000 1.693179580 0.130541510 H13 H 0.231387440 0.993378870 0.267469480 H14 H 0.341265860 1.162046100 -0.156747910 O1 O 0.403658070 1.796634710 0.128312130 O2 O 0.291293640 0.877486830 0.308153540 O3 O 0.435613350 1.099033410 -0.249029920 N1 N 0.439198380 1.627948960 0.099716210 N2 N 0.359175100 0.973378120 0.227803270 N3 N 0.461949720 1.131114900 -0.168996160 N4 N 0.352681750 1.655051780 0.119027060 N5 N 0.272658390 1.000481360 0.247114450 N6 N 0.375432980 1.158218230 -0.149685140 #END data_T2_01510 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 11.5638 _cell_length_b 7.1705 _cell_length_c 29.8195 _cell_angle_alpha 90.0 _cell_angle_beta 74.7023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889748800 0.096926840 0.375110330 C2 C 0.979516140 0.239117330 0.347625030 C3 C 1.092416560 0.198935030 0.318707600 C4 C 1.160872940 0.348577880 0.296670250 C5 C 1.306638580 0.541891330 0.252999720 C6 C 0.861353620 0.158034900 0.426003140 C7 C 0.874888600 0.049665820 0.463006830 C8 C 0.843944140 0.131103160 0.506904580 C9 C 0.806249310 0.198529610 0.584916850 C10 C 0.774255970 0.124567560 0.360074230 C11 C 0.714583880 -0.011921950 0.341624480 C12 C 0.610422250 0.041391190 0.330051760 C13 C 0.437602730 0.056915440 0.305685790 C14 C 0.810622270 0.434640960 0.387357590 C15 C 0.936463090 0.422867800 0.354288800 C16 C 1.004841200 0.572708130 0.332262550 C17 C 1.117719810 0.532755550 0.303349480 C18 C 0.818300420 0.341786620 0.432667010 C19 C 0.787312520 0.423442960 0.476561850 C20 C 0.800791100 0.315281290 0.513583940 C21 C 0.731202710 0.308319400 0.366738020 C22 C 0.627008310 0.361853090 0.355179520 C23 C 0.567269140 0.225568410 0.336730980 H1 H 0.923193750 -0.045797860 0.369933670 H2 H 1.125656360 0.057017650 0.313559440 H3 H 0.908137220 -0.092246700 0.457858330 H4 H 0.747842750 -0.153828970 0.336475750 H5 H 1.330648080 0.251464530 0.254148570 H6 H 0.872528730 -0.062890650 0.558020040 H7 H 0.535058020 -0.192522510 0.302375960 H8 H 0.777185000 0.577370110 0.392532990 H9 H 0.971581170 0.714615270 0.337407110 H10 H 0.754061130 0.565354880 0.481706120 H11 H 0.593766790 0.503770530 0.360323810 H12 H 1.205486680 0.785655260 0.273521090 H13 H 0.747364670 0.471298820 0.577393060 H14 H 0.409895100 0.341667630 0.321749440 O1 O 1.399050290 0.597791000 0.227039080 O2 O 0.797327080 0.184898920 0.626154780 O3 O 0.354092830 0.014642650 0.290378300 N1 N 1.274760410 0.358371740 0.266201880 N2 N 0.846258370 0.064337700 0.550438080 N3 N 0.530574610 -0.056931620 0.311327190 N4 N 1.207351690 0.646072000 0.276635390 N5 N 0.778850350 0.352038500 0.560871590 N6 N 0.463166350 0.230769370 0.321760610 #END data_T2_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 32.4275 _cell_length_b 7.2474 _cell_length_c 22.7462 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115993160 0.756986750 0.895062870 C2 C 0.125607290 0.677849330 0.955881280 C3 C 0.145017610 0.771032790 1.001669580 C4 C 0.150963930 0.674441550 1.053838830 C5 C 0.167825780 0.579014330 1.147336850 C6 C 0.136492330 0.627600400 0.850688680 C7 C 0.165062970 0.678515730 0.808007900 C8 C 0.180167040 0.539649100 0.771685660 C9 C 0.213924290 0.366213380 0.701867860 C10 C 0.069484230 0.734623350 0.886369510 C11 C 0.041709670 0.875537720 0.873714970 C12 C 0.000455120 0.826695230 0.867431470 C13 C -0.069802740 0.819407880 0.853056400 C14 C 0.092025610 0.419344110 0.906396310 C15 C 0.112566480 0.494137670 0.962047710 C16 C 0.118490910 0.397338790 1.014213090 C17 C 0.137892780 0.490302830 1.060019660 C18 C 0.123451510 0.443887470 0.856855170 C19 C 0.138536010 0.304817810 0.820551670 C20 C 0.167095980 0.355509790 0.777866440 C21 C 0.056443330 0.550910390 0.892536060 C22 C 0.015182920 0.501841760 0.886258570 C23 C -0.012616030 0.642556930 0.873612250 H1 H 0.126123330 0.899682900 0.890274760 H2 H 0.155084890 0.912920460 0.996905750 H3 H 0.175132780 0.820400720 0.803246880 H4 H 0.051782530 1.017419540 0.868957030 H5 H 0.181388390 0.846827560 1.117535410 H6 H 0.223588360 0.652011380 0.709703620 H7 H -0.036160790 1.066911160 0.848131290 H8 H 0.081897070 0.276646750 0.911187740 H9 H 0.108415170 0.255462330 1.018974480 H10 H 0.128462770 0.162938710 0.825315780 H11 H 0.005112760 0.359959080 0.891025470 H12 H 0.143476810 0.312749860 1.135462390 H13 H 0.185676260 0.117933760 0.727629450 H14 H -0.074072250 0.532832460 0.866057020 O1 O 0.180746510 0.577160010 1.197262970 O2 O 0.236169490 0.321285640 0.661598470 O3 O -0.104993320 0.866231370 0.843421640 N1 N 0.168862450 0.724155310 1.107082340 N2 N 0.208340220 0.541922130 0.725607720 N3 N -0.034622090 0.930002740 0.855072050 N4 N 0.148444230 0.436515870 1.116737250 N5 N 0.187922240 0.254282290 0.735262840 N6 N -0.055040210 0.642362830 0.864727220 #END data_T2_01512 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 16.2703 _cell_length_b 16.2703 _cell_length_c 16.2703 _cell_angle_alpha 96.4007 _cell_angle_beta 96.4007 _cell_angle_gamma 96.4007 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629114800 0.146335750 0.679029020 C2 C 0.660736360 0.230265650 0.731313420 C3 C 0.653446850 0.250788300 0.815320920 C4 C 0.686437870 0.330791630 0.851774230 C5 C 0.729725320 0.452487360 0.939815370 C6 C 0.570861050 0.165324070 0.604954340 C7 C 0.487975160 0.131235920 0.582691880 C8 C 0.445358830 0.156610250 0.512847030 C9 C 0.349117900 0.177477130 0.404710010 C10 C 0.704770580 0.115763720 0.642942520 C11 C 0.734501380 0.040019150 0.652651030 C12 C 0.804532120 0.023730450 0.614791730 C13 C 0.916194290 -0.032292930 0.565691000 C14 C 0.700789160 0.252137590 0.594394320 C15 C 0.699734470 0.287832420 0.685263480 C16 C 0.732774220 0.367886930 0.721649380 C17 C 0.725526700 0.388492240 0.805617280 C18 C 0.609859300 0.222891280 0.558904120 C19 C 0.567303410 0.248335900 0.489019500 C20 C 0.484447500 0.214311070 0.466689930 C21 C 0.743768990 0.173330950 0.596892320 C22 C 0.813829010 0.157118480 0.558979060 C23 C 0.843620880 0.081430880 0.568634850 H1 H 0.598823110 0.101623270 0.714800040 H2 H 0.623334260 0.206323140 0.850883640 H3 H 0.457860350 0.086775680 0.618258170 H4 H 0.704383690 -0.004435420 0.688221340 H5 H 0.667566630 0.347409390 0.981140470 H6 H 0.319122400 0.095630230 0.491245350 H7 H 0.838286040 -0.096400100 0.638641180 H8 H 0.731080480 0.296854350 0.558627440 H9 H 0.762898960 0.412340760 0.686083070 H10 H 0.597425940 0.292794530 0.453456680 H11 H 0.843948440 0.201582690 0.523419820 H12 H 0.780940100 0.514764930 0.847266530 H13 H 0.432495950 0.262984400 0.357369870 H14 H 0.951658490 0.070954770 0.504765600 O1 O 0.742837240 0.503759650 1.001179300 O2 O 0.285182130 0.173056810 0.357728750 O3 O 0.967073560 -0.079156350 0.551332770 N1 N 0.689897900 0.371034140 0.932322230 N2 N 0.363964460 0.135532690 0.474088150 N3 N 0.849564280 -0.044099970 0.611937550 N4 N 0.750957810 0.461167090 0.860221330 N5 N 0.425024150 0.225666080 0.401987480 N6 N 0.910624250 0.046033410 0.539836850 #END data_T2_01513 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 30.5322 _cell_length_b 8.0361 _cell_length_c 12.6678 _cell_angle_alpha 90.0 _cell_angle_beta 94.3433 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408850830 0.919967920 0.157867440 C2 C 0.375275280 0.984541830 0.231689300 C3 C 0.361714350 0.902612090 0.320357430 C4 C 0.330722070 0.982570770 0.377467660 C5 C 0.281124150 1.059447210 0.496641970 C6 C 0.385539960 0.918940880 0.046641900 C7 C 0.380606200 0.781828940 -0.020322760 C8 C 0.358247600 0.806602300 -0.118881990 C9 C 0.324589930 0.781638320 -0.286998470 C10 C 0.444544320 1.053412270 0.156862510 C11 C 0.489220840 1.029384440 0.182618000 C12 C 0.516483530 1.167269990 0.176810480 C13 C 0.574405800 1.351067170 0.179881530 C14 C 0.377852160 1.208017360 0.101694350 C15 C 0.358408950 1.141269870 0.201125340 C16 C 0.327405910 1.221417770 0.258186480 C17 C 0.313816530 1.139663210 0.346832710 C18 C 0.368673450 1.075669810 0.016077700 C19 C 0.346297340 1.100637980 -0.082494180 C20 C 0.341341910 0.963694840 -0.149517150 C21 C 0.427677850 1.210141440 0.126298420 C22 C 0.454912120 1.348191540 0.120446730 C23 C 0.499578060 1.324362130 0.146175590 H1 H 0.421950510 0.798229800 0.181609940 H2 H 0.374744850 0.781576590 0.343963020 H3 H 0.393633620 0.660790180 0.003285660 H4 H 0.502244670 0.908341550 0.206229350 H5 H 0.315124520 0.832016610 0.510070220 H6 H 0.354921610 0.577685980 -0.207358410 H7 H 0.583622180 1.098999560 0.220092390 H8 H 0.364750210 1.329754060 0.077956220 H9 H 0.314384240 1.342467190 0.234583130 H10 H 0.333272670 1.221684170 -0.106094820 H11 H 0.441883840 1.469233600 0.096848410 H12 H 0.266091440 1.287648790 0.421216450 H13 H 0.305889250 1.033318780 -0.296213840 H14 H 0.534589170 1.554631290 0.131236300 O1 O 0.258402510 1.058525430 0.570912900 O2 O 0.310678050 0.724484100 -0.371386780 O3 O 0.611059150 1.409197100 0.190054110 N1 N 0.310455020 0.937413100 0.467870170 N2 N 0.347675070 0.699510390 -0.203196720 N3 N 0.561598840 1.187125250 0.196600410 N4 N 0.284047240 1.182804140 0.420015920 N5 N 0.321267010 0.944901230 -0.251050830 N6 N 0.535190860 1.432516550 0.148746420 #END data_T2_01514 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 23.7555 _cell_length_b 23.7555 _cell_length_c 15.947 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190060430 0.291670880 0.576953350 C2 C 0.239143110 0.323596570 0.537035810 C3 C 0.270999920 0.365532340 0.575276690 C4 C 0.314066570 0.389537280 0.528202940 C5 C 0.388651960 0.441680670 0.478564840 C6 C 0.139574600 0.300399330 0.518847070 C7 C 0.087689410 0.322832960 0.541786840 C8 C 0.046995250 0.327324650 0.479410070 C9 C -0.033001500 0.343448270 0.401535850 C10 C 0.205098060 0.229178310 0.571182010 C11 C 0.208330450 0.191732330 0.638130480 C12 C 0.222771820 0.136332080 0.619774260 C13 C 0.244535890 0.041920640 0.623144060 C14 C 0.209993630 0.259745940 0.425165680 C15 C 0.249988730 0.306226080 0.454448010 C16 C 0.293061460 0.330198560 0.407282080 C17 C 0.324937440 0.372126400 0.445423150 C18 C 0.150420260 0.283028820 0.436258700 C19 C 0.109751270 0.287498880 0.373790470 C20 C 0.057866050 0.309913880 0.396630020 C21 C 0.215943800 0.211807730 0.488593630 C22 C 0.230392080 0.156398510 0.470134990 C23 C 0.233642650 0.118921190 0.536994660 H1 H 0.181637240 0.305164860 0.641102420 H2 H 0.262624620 0.378941910 0.639062910 H3 H 0.079315340 0.336246680 0.605571490 H4 H 0.199957610 0.205150940 0.701913280 H5 H 0.356948840 0.452904530 0.600513820 H6 H -0.029077710 0.362967050 0.529995720 H7 H 0.225019310 0.086927260 0.732877130 H8 H 0.218418990 0.246255150 0.361015740 H9 H 0.301438830 0.316777580 0.343501790 H10 H 0.118129820 0.274081970 0.310008610 H11 H 0.238771580 0.142986400 0.406351090 H12 H 0.388478840 0.402406010 0.360418530 H13 H 0.002451510 0.312467440 0.289900570 H14 H 0.256548130 0.036428410 0.492781430 O1 O 0.426838960 0.475283280 0.474009910 O2 O -0.080183400 0.357149930 0.381391330 O3 O 0.253562790 -0.005406770 0.647863240 N1 N 0.353066310 0.431430170 0.546454110 N2 N -0.008014840 0.347311470 0.480489590 N3 N 0.229645280 0.089105340 0.670257810 N4 N 0.370047480 0.404232950 0.417145460 N5 N 0.008966400 0.320114600 0.351180710 N6 N 0.246626630 0.061908310 0.540948910 #END data_T2_01515 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 15.5939 _cell_length_b 81.1704 _cell_length_c 15.6034 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278617470 0.166404300 0.241302210 C2 C 0.320057150 0.157681570 0.164904250 C3 C 0.276711840 0.150271470 0.097129130 C4 C 0.326275250 0.142952590 0.033519900 C5 C 0.377186090 0.129401290 -0.085692870 C6 C 0.313000750 0.157809920 0.321498240 C7 C 0.263720640 0.150505380 0.385424100 C8 C 0.307349290 0.143294030 0.453547570 C9 C 0.347305160 0.129943640 0.577451770 C10 C 0.315837460 0.183838660 0.242586000 C11 C 0.268944720 0.198419880 0.240123320 C12 C 0.314960850 0.213099320 0.241834500 C13 C 0.359323580 0.240150290 0.243163760 C14 C 0.443922330 0.166572440 0.248738000 C15 C 0.409999700 0.157773080 0.168950190 C16 C 0.459666940 0.150457560 0.105358900 C17 C 0.416426880 0.143044320 0.037575170 C18 C 0.402943870 0.157901390 0.325544220 C19 C 0.446677690 0.150691470 0.393653820 C20 C 0.397501110 0.143385700 0.457602960 C21 C 0.405780660 0.183930150 0.246631900 C22 C 0.451900740 0.198605950 0.248353150 C23 C 0.405112300 0.213191060 0.245889820 H1 H 0.208755310 0.166332830 0.238157490 H2 H 0.207248380 0.150202610 0.094004750 H3 H 0.194257350 0.150435360 0.382296700 H4 H 0.199481560 0.198348470 0.236992690 H5 H 0.245102890 0.132402430 -0.063629390 H6 H 0.217746520 0.132900500 0.543485350 H7 H 0.228750520 0.233792820 0.237424840 H8 H 0.513784680 0.166643090 0.251878550 H9 H 0.529130310 0.150530010 0.108483370 H10 H 0.516141200 0.150762770 0.396775350 H11 H 0.521364500 0.198675850 0.251471930 H12 H 0.506579530 0.132668420 -0.051867500 H13 H 0.479223210 0.133166750 0.555248750 H14 H 0.490227240 0.234058800 0.249188650 O1 O 0.380408480 0.121892540 -0.152645910 O2 O 0.344477540 0.122548500 0.644763940 O3 O 0.358930830 0.255063360 0.242762920 N1 N 0.304487620 0.134659440 -0.041352650 N2 N 0.278899300 0.135123220 0.526527840 N3 N 0.289190890 0.229495920 0.240271950 N4 N 0.445311720 0.134802730 -0.035017940 N5 N 0.419723490 0.135266400 0.532862360 N6 N 0.430015200 0.229639150 0.246606340 #END data_T2_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 24.312 _cell_length_b 24.312 _cell_length_c 16.5348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314048390 0.374358810 0.125359280 C2 C 0.337696610 0.380276610 0.210645880 C3 C 0.309639770 0.399872110 0.278120940 C4 C 0.338543680 0.402085760 0.350661770 C5 C 0.367023640 0.413772080 0.482334120 C6 C 0.351813140 0.407601210 0.069803970 C7 C 0.335630770 0.450184910 0.018829570 C8 C 0.376411250 0.475386130 -0.027110290 C9 C 0.426806320 0.529489580 -0.114101840 C10 C 0.321936390 0.314033110 0.101770500 C11 C 0.280629690 0.277935270 0.077707570 C12 C 0.296278810 0.224435540 0.058692910 C13 C 0.300291480 0.133288560 0.021398990 C14 C 0.415391830 0.343418960 0.134342520 C15 C 0.392837670 0.363442160 0.215533550 C16 C 0.421804040 0.365628630 0.288063300 C17 C 0.393812930 0.385212130 0.355560830 C18 C 0.406954580 0.390766730 0.074691670 C19 C 0.447796210 0.415941090 0.028772180 C20 C 0.431680660 0.458512630 -0.022211250 C21 C 0.377077850 0.297198540 0.106658270 C22 C 0.392794550 0.243691740 0.087650030 C23 C 0.351547920 0.207561920 0.063591930 H1 H 0.271218130 0.387435740 0.121565270 H2 H 0.267052310 0.412868020 0.274343150 H3 H 0.293044050 0.463183860 0.015056240 H4 H 0.238043850 0.290937900 0.073939210 H5 H 0.286676970 0.433603610 0.445444890 H6 H 0.341407140 0.539539300 -0.100599730 H7 H 0.225582740 0.176819430 0.023471880 H8 H 0.458222440 0.330343800 0.138141480 H9 H 0.464388370 0.352621760 0.291835640 H10 H 0.490381270 0.402937210 0.032548890 H11 H 0.435380620 0.230691630 0.091431300 H12 H 0.446980390 0.384663350 0.459654320 H13 H 0.501710560 0.490598460 -0.086392040 H14 H 0.385886470 0.127879450 0.037679610 O1 O 0.367490460 0.424884600 0.553695250 O2 O 0.439373870 0.564019460 -0.163505250 O3 O 0.287245530 0.087610660 -0.000534910 N1 N 0.323523380 0.419060380 0.427869640 N2 N 0.374718570 0.518156490 -0.082884210 N3 N 0.266381090 0.178880240 0.033145600 N4 N 0.409858370 0.392702410 0.435522330 N5 N 0.461053680 0.491798790 -0.075231180 N6 N 0.352716220 0.152522350 0.040798680 #END data_T2_01517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.2141 _cell_length_b 15.6927 _cell_length_c 10.0755 _cell_angle_alpha 142.3941 _cell_angle_beta 86.7202 _cell_angle_gamma 99.1273 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.682927610 0.317236800 0.657263530 C2 C 0.635411720 0.414933480 0.699318210 C3 C 0.543635180 0.396011480 0.660654610 C4 C 0.513411350 0.497219820 0.710009020 C5 C 0.430753250 0.631549270 0.762626220 C6 C 0.753000160 0.271946930 0.503965460 C7 C 0.760115690 0.132761930 0.300978440 C8 C 0.828811790 0.113685310 0.185991570 C9 C 0.928716220 0.026028450 -0.064664620 C10 C 0.735283070 0.410998690 0.875648600 C11 C 0.727474320 0.388766990 0.985230870 C12 C 0.781235840 0.486677190 1.182894900 C13 C 0.853573360 0.614934940 1.509269970 C14 C 0.792471180 0.530969640 0.813898790 C15 C 0.695014620 0.531225700 0.784543740 C16 C 0.664875200 0.632565450 0.834014630 C17 C 0.573152770 0.613782460 0.795432800 C18 C 0.812603410 0.388239800 0.589191230 C19 C 0.881356850 0.369318490 0.474340350 C20 C 0.888553350 0.230247970 0.271414900 C21 C 0.794886310 0.527291800 0.960874770 C22 C 0.848714870 0.625322030 1.158591350 C23 C 0.840977160 0.603239580 1.268318590 H1 H 0.636629310 0.226908460 0.591063550 H2 H 0.497606490 0.306202360 0.594852780 H3 H 0.714082880 0.042952590 0.235168210 H4 H 0.681436840 0.298956950 0.919410110 H5 H 0.370052820 0.444981870 0.636463010 H6 H 0.825944680 -0.109373890 -0.120912980 H7 H 0.757133690 0.429783630 1.320029750 H8 H 0.838765080 0.621299680 0.880095450 H9 H 0.710909650 0.722383710 0.899853940 H10 H 0.927387280 0.459136490 0.540171320 H11 H 0.894741070 0.715139050 1.224411270 H12 H 0.543327230 0.783061160 0.884226550 H13 H 0.999220700 0.228704880 0.126851560 H14 H 0.930409650 0.767861430 1.567791100 O1 O 0.368611160 0.673545850 0.768096870 O2 O 0.967401500 -0.054563440 -0.226653600 O3 O 0.877013730 0.653592520 1.665937140 N1 N 0.428189670 0.510714710 0.692044340 N2 N 0.854616660 -0.007821560 -0.016408830 N3 N 0.790272440 0.496470860 1.331386620 N4 N 0.521510590 0.692794940 0.825483240 N5 N 0.947937310 0.174258650 0.117029270 N6 N 0.883593170 0.678551480 1.464825490 #END data_T2_01518 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 51.7633 _cell_length_b 14.61 _cell_length_c 17.0892 _cell_angle_alpha 90.0 _cell_angle_beta 13.8365 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280170880 0.385276570 0.320662160 C2 C 0.277086640 0.447992950 0.258092390 C3 C 0.245420770 0.422821180 0.276102650 C4 C 0.248265630 0.490234260 0.210279010 C5 C 0.238469570 0.574226920 0.125325810 C6 C 0.395937800 0.389336760 0.011290320 C7 C 0.464241300 0.314831810 -0.178309600 C8 C 0.567070780 0.332902250 -0.451761170 C9 C 0.741786850 0.325830510 -0.919853390 C10 C 0.209457910 0.431147650 0.590688960 C11 C 0.120935530 0.391812850 0.888323240 C12 C 0.066896380 0.445063870 1.102231980 C13 C -0.047906170 0.502923270 1.533613470 C14 C 0.341563430 0.550000220 0.171565510 C15 C 0.310490360 0.537619230 0.176969000 C16 C 0.313368380 0.605133030 0.111086700 C17 C 0.281746940 0.580068920 0.128967180 C18 C 0.429341870 0.478963590 -0.069834080 C19 C 0.532189560 0.497145610 -0.343327280 C20 C 0.600552490 0.422737040 -0.533074170 C21 C 0.242861840 0.520774580 0.509564990 C22 C 0.188883650 0.574125570 0.723305810 C23 C 0.100377570 0.534898340 1.020920510 H1 H 0.254225170 0.315660560 0.383670420 H2 H 0.219614250 0.353602780 0.338786040 H3 H 0.438438120 0.245613970 -0.115641720 H4 H 0.095136590 0.322595520 0.950972120 H5 H 0.196030410 0.434942000 0.253457490 H6 H 0.656814300 0.207533550 -0.703386360 H7 H -0.066155700 0.369668720 1.542761480 H8 H 0.367509940 0.619617400 0.108549610 H9 H 0.339157550 0.674353100 0.048465760 H10 H 0.557982090 0.566366230 -0.405963570 H11 H 0.214680840 0.643346640 0.660649580 H12 H 0.293140070 0.695499260 0.017619340 H13 H 0.753923860 0.468090510 -0.939222420 H14 H 0.030955460 0.630225470 1.306920160 O1 O 0.223814890 0.595805750 0.100864180 O2 O 0.829019100 0.297118950 -1.155863530 O3 O -0.120559920 0.510076350 1.794311220 N1 N 0.222708940 0.488751850 0.206222580 N2 N 0.653725340 0.276038580 -0.688822890 N3 N -0.022506020 0.427686370 1.412136810 N4 N 0.275009400 0.629080810 0.079207140 N5 N 0.706026190 0.416367640 -0.815839910 N6 N 0.029794570 0.568015610 1.285120700 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.1514 _cell_length_b 10.0343 _cell_length_c 19.4152 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908252550 0.088532920 0.233316140 C2 C 0.857346980 0.132049450 0.217393790 C3 C 0.843344340 0.214367770 0.163389970 C4 C 0.795106610 0.242341060 0.157624440 C5 C 0.721024200 0.317723270 0.125929050 C6 C 0.917985510 0.131285230 0.307614990 C7 C 0.954980180 0.212978660 0.329492820 C8 C 0.957752980 0.240311580 0.399625890 C9 C 0.977814900 0.314494650 0.508000040 C10 C 0.907780680 -0.063905090 0.233632900 C11 C 0.936180430 -0.146334070 0.193283380 C12 C 0.930353360 -0.283160770 0.201169500 C13 C 0.934541300 -0.511948630 0.194658580 C14 C 0.847354130 -0.008202840 0.319150610 C15 C 0.824212150 0.079415230 0.264096450 C16 C 0.775943570 0.107302980 0.258389310 C17 C 0.761894730 0.189584450 0.204435650 C18 C 0.884850430 0.078650890 0.354317990 C19 C 0.887578630 0.105912840 0.424493100 C20 C 0.924541020 0.187555220 0.446437300 C21 C 0.874645560 -0.116539620 0.280335860 C22 C 0.868779300 -0.253399100 0.288283230 C23 C 0.897141570 -0.335917340 0.247980580 H1 H 0.933988710 0.129419180 0.197039440 H2 H 0.868936190 0.255004030 0.127319320 H3 H 0.980569960 0.253623640 0.293421700 H4 H 0.961767910 -0.105678640 0.157211870 H5 H 0.782436000 0.370775260 0.070743210 H6 H 1.017531350 0.367807960 0.420530830 H7 H 0.977905190 -0.388787040 0.133657390 H8 H 0.821615730 -0.049083010 0.355425820 H9 H 0.750354540 0.066639820 0.294456090 H10 H 0.861987580 0.065258280 0.460559440 H11 H 0.843186060 -0.294043260 0.324349530 H12 H 0.686107880 0.217759850 0.206514810 H13 H 0.921203960 0.214790500 0.556303060 H14 H 0.881577730 -0.541802570 0.269430200 O1 O 0.689283770 0.373918440 0.095500410 O2 O 0.998069180 0.370007600 0.554924200 O3 O 0.946018320 -0.623725770 0.178129160 N1 N 0.769487320 0.319040350 0.110956800 N2 N 0.989388160 0.316280490 0.438142070 N3 N 0.952333150 -0.391423540 0.169821870 N4 N 0.717607700 0.236630200 0.184079660 N5 N 0.937508350 0.233871100 0.511264950 N6 N 0.900453280 -0.473833350 0.242944690 #END data_T2_01520 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 25.5719 _cell_length_b 25.5719 _cell_length_c 15.9381 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499671550 0.034440010 0.117532800 C2 C 0.452681720 0.038054250 0.176641140 C3 C 0.403029680 0.017879260 0.161436810 C4 C 0.365415450 0.025272740 0.223373380 C5 C 0.290731960 0.026891050 0.303998740 C6 C 0.517651910 0.090676920 0.102102440 C7 C 0.522636750 0.114764440 0.024205770 C8 C 0.539677040 0.166427390 0.023438260 C9 C 0.565865530 0.249740550 -0.011657930 C10 C 0.543346990 0.008123010 0.167713960 C11 C 0.569921950 -0.037215600 0.145003410 C12 C 0.608553690 -0.054997820 0.199438050 C13 C 0.674588920 -0.099853440 0.266225010 C14 C 0.521112350 0.083486260 0.254779200 C15 C 0.464347780 0.064740360 0.251317030 C16 C 0.426759870 0.072162340 0.313337570 C17 C 0.377108610 0.052020850 0.298222900 C18 C 0.529318000 0.117363260 0.176778760 C19 C 0.546367090 0.169048070 0.176108170 C20 C 0.551370160 0.193175710 0.098287850 C21 C 0.555013080 0.034809290 0.242390400 C22 C 0.593652150 0.017067840 0.296904860 C23 C 0.620246860 -0.028249780 0.274287410 H1 H 0.490608270 0.013711940 0.059529360 H2 H 0.394024090 -0.002734420 0.103765790 H3 H 0.513627300 0.094152240 -0.033465080 H4 H 0.560908040 -0.057825930 0.087332560 H5 H 0.292336090 -0.009189980 0.185494600 H6 H 0.544226720 0.194827360 -0.103490250 H7 H 0.643750640 -0.125228590 0.150919190 H8 H 0.530172090 0.104214690 0.312783740 H9 H 0.435773530 0.092768360 0.371012420 H10 H 0.555376980 0.189655560 0.233783190 H11 H 0.602657780 0.037677400 0.354579760 H12 H 0.326250930 0.068390570 0.402588820 H13 H 0.578142770 0.272407860 0.113603640 H14 H 0.677666290 -0.047647360 0.368012670 O1 O 0.246260660 0.020399060 0.327855680 O2 O 0.577108360 0.288360160 -0.051707080 O3 O 0.707820760 -0.132014740 0.282447290 N1 N 0.313158550 0.010602310 0.228612270 N2 N 0.548766280 0.201439760 -0.041699370 N3 N 0.641870180 -0.097925190 0.196257220 N4 N 0.331424240 0.052384990 0.345533240 N5 N 0.567031670 0.243222620 0.075221640 N6 N 0.660135650 -0.056142420 0.313178440 #END data_T2_01521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4095 _cell_length_b 10.5171 _cell_length_c 21.5437 _cell_angle_alpha 90.0 _cell_angle_beta 99.7177 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707321330 0.669971390 0.835872080 C2 C 0.729273450 0.576603670 0.891003050 C3 C 0.706384380 0.446980080 0.888217570 C4 C 0.732654160 0.378051080 0.943829880 C5 C 0.759653990 0.224332800 1.020977200 C6 C 0.635302000 0.774987160 0.856100070 C7 C 0.533367350 0.812205700 0.823963670 C8 C 0.480583310 0.910164130 0.850215850 C9 C 0.361698340 1.064446180 0.873172750 C10 C 0.817225130 0.732201830 0.831553820 C11 C 0.868279570 0.733399020 0.778786650 C12 C 0.968524400 0.795316600 0.784404660 C13 C 1.132070840 0.883075530 0.769280820 C14 C 0.794801850 0.778003770 0.939760630 C15 C 0.776871760 0.635384390 0.947528850 C16 C 0.803205630 0.566547620 1.003198670 C17 C 0.780363160 0.436968410 1.000487100 C18 C 0.682900460 0.833768230 0.912626260 C19 C 0.630189650 0.931774250 0.938946030 C20 C 0.528292110 0.969081610 0.906873250 C21 C 0.864823800 0.790982850 0.888080050 C22 C 0.965101090 0.852967050 0.893768360 C23 C 1.016233350 0.854233850 0.841061730 H1 H 0.670348850 0.624310390 0.791967160 H2 H 0.669632960 0.401587610 0.844559220 H3 H 0.496611750 0.766806850 0.780307870 H4 H 0.831518720 0.687993000 0.735133750 H5 H 0.689742090 0.181111140 0.927560260 H6 H 0.325418100 0.950245590 0.792241470 H7 H 1.030696600 0.784171730 0.697135920 H8 H 0.831772630 0.823657720 0.983667780 H9 H 0.839975510 0.611948050 1.046851210 H10 H 0.666955380 0.977168480 0.982601070 H11 H 1.001861350 0.898354780 0.937426300 H12 H 0.828117560 0.351995260 1.091889440 H13 H 0.463794100 1.121132280 0.956569970 H14 H 1.169071020 0.955058380 0.861464800 O1 O 0.761391250 0.123176440 1.047936510 O2 O 0.282882170 1.133393810 0.870200340 O3 O 1.209222480 0.915251780 0.745288600 N1 N 0.721168160 0.250097130 0.957593360 N2 N 0.380377490 0.969522450 0.831022900 N3 N 1.040064740 0.814214410 0.742056950 N4 N 0.795693500 0.342130760 1.046096470 N5 N 0.454902450 1.061555650 0.919526250 N6 N 1.114590090 0.906247650 0.830560340 #END data_T2_01522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.1536 _cell_length_b 15.8717 _cell_length_c 28.5421 _cell_angle_alpha 90.0 _cell_angle_beta 49.2979 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688460700 0.667487130 0.738615820 C2 C 0.777047370 0.651147310 0.674072690 C3 C 1.010724910 0.669065230 0.618357270 C4 C 1.055320760 0.649345200 0.564338550 C5 C 1.220174900 0.629398810 0.463895760 C6 C 0.458892930 0.722950160 0.771842680 C7 C 0.424993660 0.801266310 0.798350720 C8 C 0.201943860 0.841950700 0.826578910 C9 C -0.127148510 0.933473660 0.877930160 C10 C 0.599351190 0.582550360 0.772016480 C11 C 0.683627140 0.542796860 0.798647810 C12 C 0.578798530 0.465380910 0.826994020 C13 C 0.467903870 0.338936910 0.878559750 C14 C 0.351988110 0.600508300 0.741660380 C15 C 0.593972030 0.614704020 0.675729360 C16 C 0.638325700 0.594934740 0.621726970 C17 C 0.871819930 0.612817140 0.565999030 C18 C 0.275816410 0.686506750 0.773499310 C19 C 0.052590880 0.727135020 0.801720330 C20 C 0.018442440 0.805422800 0.828239370 C21 C 0.416274730 0.546106800 0.773673090 C22 C 0.311226150 0.468666150 0.802017450 C23 C 0.395298050 0.428852900 0.828654530 H1 H 0.830667650 0.695794860 0.737326990 H2 H 1.152113490 0.697203620 0.617081460 H3 H 0.566389290 0.829407950 0.797070820 H4 H 0.825030510 0.570942570 0.797363270 H5 H 1.427144120 0.682759060 0.484830260 H6 H 0.193656760 0.961136130 0.863885300 H7 H 0.738468530 0.416835910 0.864445820 H8 H 0.209790200 0.572201900 0.742945090 H9 H 0.496934210 0.566782080 0.623009630 H10 H -0.088793780 0.698985570 0.802999000 H11 H 0.169848010 0.440520970 0.803291760 H12 H 0.894916890 0.576812880 0.489646220 H13 H -0.338573990 0.855189530 0.868702690 H14 H 0.206237030 0.310890540 0.869262950 O1 O 1.361880420 0.628469530 0.407969450 O2 O -0.258235090 0.994094440 0.905839580 O3 O 0.457361950 0.279189350 0.906568030 N1 N 1.262945450 0.658580720 0.502285680 N2 N 0.109172430 0.918976280 0.856840650 N3 N 0.618723900 0.409861090 0.857381820 N4 N 0.976302370 0.601520910 0.504879530 N5 N -0.177470310 0.861916780 0.859434170 N6 N 0.332081100 0.352801300 0.859975350 #END data_T2_01523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.1129 _cell_length_b 12.5659 _cell_length_c 12.6987 _cell_angle_alpha 90.0 _cell_angle_beta 82.8601 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154409130 0.576810510 0.985112270 C2 C 0.131244380 0.684179820 0.985032990 C3 C 0.119959130 0.748936490 1.073045720 C4 C 0.098944030 0.844064770 1.056407800 C5 C 0.064396810 1.006370200 1.071397840 C6 C 0.125085110 0.496430360 0.938345040 C7 C 0.108613660 0.403283520 0.987096970 C8 C 0.082415880 0.340470560 0.931182860 C9 C 0.038310450 0.211289030 0.873684390 C10 C 0.195074770 0.586758280 0.904610860 C11 C 0.237454260 0.569606140 0.925008370 C12 C 0.270121370 0.582815170 0.840736760 C13 C 0.334656370 0.593945390 0.730903320 C14 C 0.137111330 0.630819250 0.798894800 C15 C 0.121832690 0.713565890 0.883711780 C16 C 0.100814440 0.808711900 0.866945010 C17 C 0.089510470 0.873519220 0.954851040 C18 C 0.115673300 0.525816600 0.837023230 C19 C 0.089468730 0.463059770 0.780994170 C20 C 0.072982180 0.369924940 0.829625970 C21 C 0.185663000 0.616144650 0.803288970 C22 C 0.218309380 0.629381860 0.718906740 C23 C 0.260687870 0.612269540 0.739180200 H1 H 0.161718640 0.553987610 1.063814310 H2 H 0.127232490 0.726240680 1.151292880 H3 H 0.115884160 0.380591530 1.065347580 H4 H 0.244721350 0.546918230 1.003263070 H5 H 0.084953400 0.929640160 1.203516650 H6 H 0.061075030 0.201736120 1.022504970 H7 H 0.332375760 0.552082170 0.891798640 H8 H 0.129799890 0.653647270 0.720195780 H9 H 0.093550270 0.831407020 0.788689950 H10 H 0.082201740 0.485758580 0.702742500 H11 H 0.211038930 0.652084230 0.640658860 H12 H 0.057592110 1.015070230 0.908960670 H13 H 0.033714350 0.287164400 0.727947810 H14 H 0.305014380 0.637510040 0.597241880 O1 O 0.047923560 1.087867900 1.107717200 O2 O 0.016565300 0.131808030 0.869964820 O3 O 0.372899960 0.591977370 0.698295330 N1 N 0.083458330 0.925536890 1.124942630 N2 N 0.061117700 0.244673360 0.955633140 N3 N 0.314885960 0.572347670 0.833365120 N4 N 0.068722390 0.971547090 0.966302800 N5 N 0.046381480 0.290683840 0.796993520 N6 N 0.300149860 0.618358320 0.674725280 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 7.2614 _cell_length_b 11.599 _cell_length_c 27.7779 _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 0.258003340 0.409111210 0.399596030 C2 C 0.253679720 0.512836340 0.365606210 C3 C 0.406396940 0.567555260 0.345743770 C4 C 0.373351290 0.660895760 0.315502880 C5 C 0.393471990 0.816325200 0.264227320 C6 C 0.153378490 0.445818480 0.444868560 C7 C 0.221744960 0.444187830 0.491671200 C8 C 0.104320600 0.481153790 0.528109080 C9 C -0.031284140 0.532525630 0.599888850 C10 C 0.140907280 0.315625800 0.375685390 C11 C 0.198809990 0.204540850 0.364298010 C12 C 0.070926520 0.132030600 0.342528320 C13 C -0.083978620 -0.018642920 0.306878190 C14 C -0.072540910 0.477781530 0.381135880 C15 C 0.073830130 0.550199730 0.355562030 C16 C 0.040559100 0.643557610 0.325312560 C17 C 0.193083610 0.698346010 0.305435350 C18 C -0.026472200 0.483182270 0.434824370 C19 C -0.144096580 0.520191150 0.471239710 C20 C -0.075947430 0.518604360 0.518041620 C21 C -0.038943520 0.352989530 0.365641130 C22 C -0.167029540 0.280543820 0.343866750 C23 C -0.109340820 0.169480670 0.332460800 H1 H 0.397702540 0.380092860 0.407397170 H2 H 0.545291730 0.538687660 0.353499110 H3 H 0.360644510 0.415328840 0.499426310 H4 H 0.337715070 0.175691910 0.372053030 H5 H 0.629484170 0.730504920 0.289485310 H6 H 0.240612650 0.470674250 0.596784660 H7 H 0.192387650 -0.033900400 0.328525420 H8 H -0.212235490 0.506806760 0.373333540 H9 H -0.098344410 0.672402630 0.317553250 H10 H -0.282995460 0.549044600 0.463480200 H11 H -0.305923430 0.309407220 0.336107390 H12 H 0.106634330 0.839126250 0.260285320 H13 H -0.282239040 0.579293340 0.567585130 H14 H -0.330463790 0.074720190 0.299326370 O1 O 0.454358010 0.891817670 0.238690970 O2 O -0.056406660 0.550534020 0.642308760 O3 O -0.119738380 -0.112183590 0.289963140 N1 N 0.491061010 0.733496770 0.290208110 N2 N 0.127324810 0.490470670 0.577650870 N3 N 0.082199030 0.018489930 0.326740190 N4 N 0.209468370 0.791996990 0.274481800 N5 N -0.154267570 0.548971660 0.561924570 N6 N -0.199393660 0.076990720 0.311013750 #END data_T2_01525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.5847 _cell_length_b 20.1354 _cell_length_c 9.2997 _cell_angle_alpha 99.3951 _cell_angle_beta 127.6506 _cell_angle_gamma 115.7447 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628231070 0.696445580 0.377409840 C2 C 0.817267830 0.747311950 0.485912420 C3 C 0.940889540 0.740565640 0.630837850 C4 C 1.106521030 0.792645290 0.711955980 C5 C 1.393899000 0.863097640 0.889574280 C6 C 0.628795330 0.770889390 0.447775310 C7 C 0.593926220 0.783982940 0.560657610 C8 C 0.601012270 0.855899620 0.609698320 C9 C 0.595766120 0.962949480 0.728085250 C10 C 0.489672630 0.642684350 0.120820710 C11 C 0.337869010 0.547973810 -0.041202370 C12 C 0.228003430 0.512059800 -0.267127600 C13 C 0.006919580 0.420098210 -0.656212980 C14 C 0.702895900 0.801088410 0.263799510 C15 C 0.857892670 0.804248140 0.424096570 C16 C 1.023526350 0.856381500 0.505096600 C17 C 1.147240360 0.849713810 0.649996380 C18 C 0.669420660 0.827826060 0.385959410 C19 C 0.676564240 0.899800080 0.434915250 C20 C 0.641731970 0.912968490 0.547739190 C21 C 0.530297930 0.699620960 0.059004530 C22 C 0.420506590 0.663790410 -0.166943730 C23 C 0.268722540 0.569128150 -0.329087230 H1 H 0.596682040 0.652222270 0.425430670 H2 H 0.909497950 0.696585310 0.678554630 H3 H 0.562548700 0.740007330 0.608390540 H4 H 0.306507780 0.504003840 0.006549780 H5 H 1.273301590 0.770674260 0.931346720 H6 H 0.542590130 0.862082580 0.783481780 H7 H 0.003541640 0.365107610 -0.483814100 H8 H 0.734457190 0.845314720 0.215790460 H9 H 1.054885670 0.900345850 0.457332210 H10 H 0.707937330 0.943769090 0.387166760 H11 H 0.451895510 0.707765250 -0.214673160 H12 H 1.391404780 0.936196490 0.751639140 H13 H 0.660689240 1.027603960 0.603770270 H14 H 0.121642620 0.530630240 -0.663522250 O1 O 1.541355140 0.886246060 1.004768490 O2 O 0.581592180 1.006297700 0.810532720 O3 O -0.126394770 0.353554500 -0.853966870 N1 N 1.257449440 0.802091440 0.856205010 N2 N 0.573978460 0.887602040 0.717923530 N3 N 0.069730590 0.422745480 -0.467486420 N4 N 1.321056180 0.891237000 0.759419000 N5 N 0.637586410 0.976748080 0.621138900 N6 N 0.133338310 0.511891370 -0.564271730 #END data_T2_01526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.6513 _cell_length_b 15.3066 _cell_length_c 22.4126 _cell_angle_alpha 100.6912 _cell_angle_beta 122.7609 _cell_angle_gamma 120.389 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212442820 0.888154980 0.519581890 C2 C 0.375939490 1.015897500 0.618086260 C3 C 0.497405070 1.141114220 0.646976220 C4 C 0.637910320 1.245218520 0.739973750 C5 C 0.888949980 1.446579620 0.883629660 C6 C 0.242989950 0.803534410 0.522048710 C7 C 0.252664630 0.750154670 0.470174300 C8 C 0.281332650 0.675612540 0.482383680 C9 C 0.325947000 0.547267520 0.476933870 C10 C 0.041489940 0.819305600 0.496585930 C11 C -0.118231860 0.779236370 0.423324430 C12 C -0.258992280 0.718019410 0.414146400 C13 C -0.527068110 0.614274390 0.369227790 C14 C 0.246239310 0.850538750 0.633613230 C15 C 0.394327850 0.995430230 0.680130690 C16 C 0.534809850 1.099481420 0.773183030 C17 C 0.656341420 1.224703730 0.802162450 C18 C 0.261378680 0.783067070 0.584093590 C19 C 0.290070090 0.708521710 0.596382580 C20 C 0.299764180 0.655097720 0.544572570 C21 C 0.059878560 0.798838330 0.558630890 C22 C -0.080826490 0.737603510 0.549531990 C23 C -0.240561360 0.697504600 0.476334910 H1 H 0.198165670 0.904056950 0.471391700 H2 H 0.483184640 1.156914470 0.599053430 H3 H 0.238458740 0.765963090 0.422256660 H4 H -0.132420770 0.795054040 0.375412660 H5 H 0.806481780 1.427554090 0.767498770 H6 H 0.291031810 0.604220650 0.395160820 H7 H -0.489867670 0.665598740 0.296573430 H8 H 0.260528360 0.834645230 0.681808250 H9 H 0.548993290 1.083668520 0.821095610 H10 H 0.304267790 0.692716760 0.644300190 H11 H -0.066612140 0.721807160 0.597455260 H12 H 0.859940030 1.368053100 0.947871580 H13 H 0.344486130 0.544716670 0.575532050 H14 H -0.436410980 0.606095130 0.476945200 O1 O 1.022492930 1.563442330 0.945789880 O2 O 0.345461030 0.482035470 0.456740670 O3 O -0.680184280 0.562668070 0.327260590 N1 N 0.779778280 1.379674340 0.790945960 N2 N 0.297660440 0.609555390 0.442676040 N3 N -0.432800430 0.666930610 0.350442680 N4 N 0.808569010 1.347628540 0.888089660 N5 N 0.326452440 0.577510190 0.539820180 N6 N -0.404008790 0.634885400 0.447586860 #END data_T2_01527 loop_ _symmetry_equiv_pos_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 26.939 _cell_length_b 12.3414 _cell_length_c 7.0791 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367500440 0.293979800 0.486115440 C2 C 0.312698400 0.289706930 0.430030550 C3 C 0.272608780 0.312819130 0.547310350 C4 C 0.225385910 0.304231720 0.469192050 C5 C 0.141341270 0.302200880 0.410339440 C6 C 0.388751130 0.181715110 0.443126230 C7 C 0.412620750 0.113990200 0.571428420 C8 C 0.429375420 0.014553310 0.504325360 C9 C 0.463407650 -0.155129590 0.465797800 C10 C 0.392389000 0.371971040 0.347425020 C11 C 0.419299620 0.464244510 0.395254400 C12 C 0.439091980 0.524848880 0.247661090 C13 C 0.478727850 0.650539570 0.060580650 C14 C 0.354829530 0.237592510 0.138439330 C15 C 0.305804230 0.259026610 0.240859550 C16 C 0.258584990 0.250411260 0.162511390 C17 C 0.218475700 0.273480130 0.279581240 C18 C 0.381856890 0.151034440 0.253954110 C19 C 0.398596700 0.051581700 0.186625450 C20 C 0.422465170 -0.016198680 0.314714310 C21 C 0.385494740 0.341290520 0.158252670 C22 C 0.405275690 0.401836110 0.010453700 C23 C 0.432181790 0.494097400 0.058050630 H1 H 0.372853810 0.317809850 0.633053920 H2 H 0.277936290 0.336523020 0.693402580 H3 H 0.417944900 0.137690110 0.717524360 H4 H 0.424619990 0.487939460 0.541354930 H5 H 0.169937700 0.343721990 0.677026580 H6 H 0.464794750 -0.074960020 0.727794080 H7 H 0.478807800 0.662634090 0.356822040 H8 H 0.349472840 0.213761100 -0.008496710 H9 H 0.253263290 0.226725990 0.016406920 H10 H 0.393271750 0.027892490 0.040524650 H11 H 0.399947150 0.378141560 -0.135642730 H12 H 0.149895140 0.254529640 0.127077830 H13 H 0.444753340 -0.164152100 0.177844290 H14 H 0.458766130 0.573440370 -0.193126970 O1 O 0.096837070 0.309570660 0.430193470 O2 O 0.484117540 -0.240334560 0.496867270 O3 O 0.502516660 0.728451350 0.009621410 N1 N 0.178320000 0.320999260 0.544338870 N2 N 0.454118800 -0.070636800 0.591832510 N3 N 0.467239440 0.619275530 0.244835120 N4 N 0.167525700 0.272962860 0.248151510 N5 N 0.443324240 -0.118673640 0.295645360 N6 N 0.456444890 0.571238980 -0.051352480 #END data_T2_01528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.5974 _cell_length_b 15.2302 _cell_length_c 21.327 _cell_angle_alpha 90.0 _cell_angle_beta 151.6964 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187018940 0.727611220 0.739580350 C2 C 0.211532840 0.807772100 0.811963390 C3 C 0.287699370 0.818231600 0.948463020 C4 C 0.297881260 0.896379170 0.995122430 C5 C 0.345477210 1.011052440 1.120468910 C6 C 0.100089790 0.695435970 0.648049780 C7 C 0.082527790 0.611415820 0.646699920 C8 C -0.001041510 0.595062910 0.555469220 C9 C -0.126463740 0.535331760 0.426329300 C10 C 0.169143160 0.761975840 0.649384530 C11 C 0.209669160 0.733931180 0.649194800 C12 C 0.184207790 0.773572090 0.559134160 C13 C 0.166032390 0.817186470 0.432158950 C14 C 0.069602940 0.848029180 0.579691020 C15 C 0.147646610 0.873291570 0.724967240 C16 C 0.157746380 0.951507050 0.771501560 C17 C 0.233846550 0.962051010 0.907924090 C18 C 0.036203110 0.760955830 0.561053150 C19 C -0.047426450 0.744692770 0.469736810 C20 C -0.065076460 0.660734780 0.468270720 C21 C 0.105256520 0.827495820 0.562387870 C22 C 0.079715520 0.867207270 0.472232600 C23 C 0.120173200 0.839243770 0.471935930 H1 H 0.236643380 0.676720740 0.807157400 H2 H 0.337039910 0.767630810 1.015644890 H3 H 0.131869920 0.560816760 0.713888570 H4 H 0.259012940 0.683333860 0.716391220 H5 H 0.419990780 0.896952390 1.207983820 H6 H -0.012074470 0.461426480 0.572488220 H7 H 0.255718790 0.719478140 0.577851590 H8 H 0.019981050 0.898922320 0.512120860 H9 H 0.108407560 1.002109140 0.704308420 H10 H -0.096763760 0.795296540 0.402550300 H11 H 0.030379440 0.917812520 0.405053250 H12 H 0.234263970 1.087427600 0.955073190 H13 H -0.197802320 0.651900810 0.319575070 H14 H 0.069990500 0.909952120 0.324938780 O1 O 0.389442350 1.056245860 1.213766190 O2 O -0.178049430 0.484208690 0.379074010 O3 O 0.173686920 0.823149840 0.386131620 N1 N 0.364295570 0.927693200 1.122367990 N2 N -0.039848980 0.520312030 0.527947150 N3 N 0.210620390 0.761668950 0.532935760 N4 N 0.264268210 1.030277860 0.986157120 N5 N -0.139876310 0.622896850 0.391736740 N6 N 0.110593080 0.864253960 0.396725210 #END data_T2_01529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 17.5673 _cell_length_b 18.0024 _cell_length_c 12.48 _cell_angle_alpha 90.0 _cell_angle_beta 52.6124 _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 0.108343120 0.318209180 0.455561520 C2 C 0.137430050 0.279833450 0.326293100 C3 C 0.079704350 0.233347370 0.314217550 C4 C 0.119619080 0.203758340 0.187303000 C5 C 0.150662480 0.141755570 0.003207290 C6 C 0.181741300 0.294064600 0.476920950 C7 C 0.161285870 0.259537020 0.591526840 C8 C 0.238478880 0.241918080 0.591323940 C9 C 0.338315010 0.202016970 0.641083620 C10 C 0.124654400 0.401316800 0.423761840 C11 C 0.056188630 0.456967080 0.493633960 C12 C 0.085357020 0.529545780 0.448679920 C13 C 0.096558370 0.656111830 0.415841930 C14 C 0.282067090 0.348300380 0.251264210 C15 C 0.231953440 0.296206220 0.215134860 C16 C 0.271977490 0.266651640 0.088106680 C17 C 0.214362200 0.220169190 0.075886280 C18 C 0.276265340 0.310437370 0.365761990 C19 C 0.353561010 0.292841570 0.365413430 C20 C 0.333222300 0.258328770 0.479907070 C21 C 0.219178460 0.417689650 0.312602710 C22 C 0.248462780 0.490271330 0.267521940 C23 C 0.180099920 0.545956650 0.337263480 H1 H 0.034922690 0.305489800 0.541900590 H2 H 0.006700790 0.220710520 0.400067910 H3 H 0.088283010 0.246894800 0.677373280 H4 H -0.016813360 0.444318460 0.579476150 H5 H 0.017028830 0.134139370 0.194376200 H6 H 0.188824250 0.189315940 0.778358980 H7 H -0.032506910 0.605029940 0.572129300 H8 H 0.355487430 0.361015820 0.164920440 H9 H 0.344976270 0.279304230 0.002259530 H10 H 0.426560500 0.305488890 0.279562450 H11 H 0.321463400 0.502912310 0.181667020 H12 H 0.291822650 0.181737350 -0.128777960 H13 H 0.463618270 0.236915240 0.455206340 H14 H 0.242287650 0.652628120 0.248976740 O1 O 0.141645530 0.102984450 -0.067692610 O2 O 0.367286560 0.175463530 0.699336220 O3 O 0.076580110 0.721473040 0.428456610 N1 N 0.083060100 0.156456720 0.140537770 N2 N 0.243756320 0.208058360 0.686779220 N3 N 0.036735050 0.596911410 0.493902210 N4 N 0.231056460 0.182091830 -0.033504060 N5 N 0.391752830 0.233693000 0.512737030 N6 N 0.184731600 0.622546290 0.319859810 #END data_T2_01530 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 19.322 _cell_length_b 16.7208 _cell_length_c 15.6945 _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 0.499439650 0.280864170 0.037333740 C2 C 0.573344570 0.301479000 0.064512320 C3 C 0.628020530 0.319709540 0.010147480 C4 C 0.691585190 0.336902930 0.047532900 C5 C 0.805028490 0.369072840 0.076472380 C6 C 0.483441710 0.199104800 0.076376730 C7 C 0.462513170 0.131226880 0.031988950 C8 C 0.450449650 0.062297790 0.079356270 C9 C 0.424311160 -0.064465660 0.126716710 C10 C 0.452321940 0.340759640 0.082750370 C11 C 0.405247970 0.392013640 0.043719500 C12 C 0.367037790 0.442249340 0.096443490 C13 C 0.292646480 0.535418340 0.153690050 C14 C 0.515224170 0.279023290 0.200583230 C15 C 0.581932800 0.300477380 0.153336550 C16 C 0.645490340 0.317672140 0.190827760 C17 C 0.700193420 0.335899050 0.136563620 C18 C 0.492030080 0.198103070 0.165201510 C19 C 0.479983290 0.129189540 0.212671110 C20 C 0.459057970 0.061293660 0.168387170 C21 C 0.460910310 0.339758040 0.171575230 C22 C 0.422717970 0.389976100 0.224400650 C23 C 0.375645950 0.441245480 0.185474020 H1 H 0.492771130 0.281642130 -0.031660200 H2 H 0.621382260 0.320489140 -0.058451350 H3 H 0.455880040 0.132004450 -0.036610650 H4 H 0.398620740 0.392788540 -0.024881070 H5 H 0.767389020 0.362998790 -0.049050220 H6 H 0.418834470 -0.033904170 -0.003050430 H7 H 0.298312260 0.515296220 0.021641470 H8 H 0.521897440 0.278245240 0.269576470 H9 H 0.652118060 0.316904870 0.259428290 H10 H 0.486616040 0.128420220 0.281270880 H11 H 0.429356390 0.389203800 0.292999610 H12 H 0.792356570 0.360087000 0.209175260 H13 H 0.443800410 -0.036816060 0.255175410 H14 H 0.323278740 0.512383170 0.279867280 O1 O 0.865298700 0.387115520 0.067870930 O2 O 0.407487360 -0.134187290 0.128289940 O3 O 0.249197110 0.587156370 0.160719840 N1 N 0.755534120 0.357060790 0.013040070 N2 N 0.429510760 -0.014199960 0.056066280 N3 N 0.316761140 0.499493540 0.079164520 N4 N 0.768980820 0.355492650 0.152113220 N5 N 0.442957880 -0.015768340 0.195139430 N6 N 0.330208200 0.497925400 0.218237810 #END data_T2_01531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 19.3316 _cell_length_b 9.8397 _cell_length_c 12.5168 _cell_angle_alpha 130.2889 _cell_angle_beta 88.343 _cell_angle_gamma 95.5615 _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 0.629427860 0.163433330 0.550727570 C2 C 0.609970390 0.238731200 0.698113630 C3 C 0.555284950 0.169674910 0.730557000 C4 C 0.546138380 0.257878440 0.871735690 C5 C 0.509363480 0.352031700 1.084831320 C6 C 0.628234320 0.317083760 0.548835650 C7 C 0.588901570 0.313938120 0.455738640 C8 C 0.595118490 0.468059550 0.471342260 C9 C 0.586704600 0.683848450 0.452674110 C10 C 0.705508900 0.125796440 0.537500620 C11 C 0.731147080 -0.038207150 0.434908270 C12 C 0.802348470 -0.044986300 0.441021410 C13 C 0.913868570 -0.126155460 0.404843330 C14 C 0.710473880 0.443213230 0.744151200 C15 C 0.654067700 0.390959650 0.803355430 C16 C 0.644984670 0.479327890 0.944633080 C17 C 0.590338230 0.410460720 0.977222190 C18 C 0.672331840 0.469313330 0.654078190 C19 C 0.678602160 0.623594360 0.669817180 C20 C 0.639318290 0.620642500 0.576829030 C21 C 0.749606500 0.278025980 0.642743270 C22 C 0.820847100 0.271447570 0.648985550 C23 C 0.846548260 0.107595610 0.546507630 H1 H 0.595174000 0.045192250 0.468985020 H2 H 0.521234260 0.052097190 0.649271530 H3 H 0.554846680 0.196365660 0.374459920 H4 H 0.697087180 -0.155773280 0.353637140 H5 H 0.458835190 0.126638230 0.894894470 H6 H 0.529646720 0.430410310 0.316143830 H7 H 0.829156990 -0.311147150 0.272380000 H8 H 0.744724560 0.561456950 0.825900380 H9 H 0.679047260 0.596884760 1.025906570 H10 H 0.712660620 0.741156430 0.751097260 H11 H 0.854900660 0.389016460 0.730272940 H12 H 0.587032660 0.569189470 1.200848680 H13 H 0.657845290 0.872960990 0.622095890 H14 H 0.957354780 0.131405370 0.578332620 O1 O 0.476851010 0.361895600 1.173383250 O2 O 0.569863810 0.760872360 0.413222170 O3 O 0.963247650 -0.213117060 0.355753040 N1 N 0.497917470 0.225849280 0.939602820 N2 N 0.564145970 0.510002780 0.398260520 N3 N 0.844305040 -0.183622050 0.357298790 N4 N 0.566961220 0.464195010 1.104381160 N5 N 0.633189360 0.748349140 0.563039460 N6 N 0.913348650 0.054724200 0.522077840 #END data_T2_01532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.1094 _cell_length_b 31.3691 _cell_length_c 34.1164 _cell_angle_alpha 90.0 _cell_angle_beta 26.6581 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193796270 1.078271460 0.507141920 C2 C 0.452625930 1.105077470 0.453387890 C3 C 0.747062490 1.099812290 0.365001940 C4 C 0.950321950 1.127597350 0.327903660 C5 C 1.365295710 1.164443180 0.237041840 C6 C 0.042455590 1.060308230 0.583727200 C7 C -0.008050410 1.017388080 0.604958470 C8 C -0.149838050 1.007511620 0.677506710 C9 C -0.371684160 0.974853680 0.789002700 C10 C -0.024729140 1.109644110 0.546731100 C11 C -0.131630780 1.108217800 0.536824650 C12 C -0.329804120 1.139846860 0.578220530 C13 C -0.655701120 1.183792540 0.632217860 C14 C 0.031448470 1.137074610 0.598420620 C15 C 0.364291770 1.137072310 0.503052840 C16 C 0.567379820 1.164894100 0.466026900 C17 C 0.861782540 1.159666610 0.377684040 C18 C -0.045878910 1.092303240 0.633392480 C19 C -0.187734390 1.082470600 0.705984350 C20 C -0.238377450 1.039580860 0.727287240 C21 C -0.113063630 1.141639200 0.596396350 C22 C -0.311313910 1.173299890 0.637850070 C23 C -0.418343500 1.171916040 0.628000830 H1 H 0.262418770 1.053419860 0.468562860 H2 H 0.815263800 1.075104170 0.326647530 H3 H 0.060171040 0.992679620 0.566600270 H4 H -0.063386250 1.083508830 0.498462190 H5 H 1.387843970 1.113139660 0.191529780 H6 H -0.202392320 0.939570350 0.696856420 H7 H -0.462338740 1.130857720 0.553301470 H8 H -0.037154640 1.161926570 0.636995340 H9 H 0.499140630 1.189605890 0.504385320 H10 H -0.255953910 1.107182050 0.744339070 H11 H -0.379511660 1.198010720 0.676200990 H12 H 1.131044160 1.206153580 0.335913120 H13 H -0.459198960 1.032584150 0.841241370 H14 H -0.719143710 1.223871170 0.697686490 O1 O 1.618904880 1.175935930 0.173119750 O2 O -0.469796860 0.947964600 0.836838930 O3 O -0.811185240 1.199210400 0.648279290 N1 N 1.254476920 1.131242900 0.243520330 N2 N -0.232969870 0.968888230 0.716188460 N3 N -0.476189240 1.147806870 0.581932430 N4 N 1.116171090 1.181337650 0.321281310 N5 N -0.371274150 1.018982950 0.793949200 N6 N -0.614493840 1.197901740 0.659693190 #END data_T2_01533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 9.9665 _cell_length_b 8.4176 _cell_length_c 19.2326 _cell_angle_alpha 90.0 _cell_angle_beta 55.4334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.937433600 0.045016420 0.164178790 C2 C 0.781600520 -0.053846480 0.204365280 C3 C 0.652716010 -0.025637620 0.196878050 C4 C 0.521253270 -0.129762630 0.238425090 C5 C 0.279724010 -0.264143310 0.293712630 C6 C 0.948836790 0.098342700 0.236705330 C7 C 0.960584410 0.254556580 0.256426990 C8 C 0.969803320 0.278458380 0.325182220 C9 C 0.987927150 0.380349720 0.430671870 C10 C 1.078791470 -0.070469130 0.111103390 C11 C 1.199770040 -0.056233980 0.025207630 C12 C 1.318236020 -0.174350600 -0.011681020 C13 C 1.537979010 -0.334572190 -0.101167250 C14 C 0.932918990 -0.190433490 0.251402860 C15 C 0.779144450 -0.181955000 0.251823910 C16 C 0.647719610 -0.286227500 0.293415270 C17 C 0.518791470 -0.258169050 0.285994010 C18 C 0.946380500 -0.029766520 0.284164360 C19 C 0.955587660 -0.006036130 0.352965260 C20 C 0.967341230 0.150051970 0.372751470 C21 C 1.076335230 -0.198578620 0.158562360 C22 C 1.194773290 -0.316825000 0.121745490 C23 C 1.315774330 -0.302756760 0.035887750 H1 H 0.939335870 0.144523250 0.127316890 H2 H 0.654628110 0.073295600 0.160217820 H3 H 0.962483720 0.353490990 0.219771010 H4 H 1.201654540 0.042702240 -0.011443240 H5 H 0.338681470 -0.061753310 0.217466190 H6 H 0.987060240 0.528280380 0.342847090 H7 H 1.490596390 -0.126243660 -0.144047900 H8 H 0.931005630 -0.289941490 0.288267290 H9 H 0.645837070 -0.385173310 0.330060480 H10 H 0.953692600 -0.104980750 0.389614650 H11 H 1.192863850 -0.415767490 0.158400180 H12 H 0.331540760 -0.434184350 0.355435680 H13 H 0.979923270 0.155849700 0.480815860 H14 H 1.483457690 -0.498673120 -0.006077910 O1 O 0.147023540 -0.302897980 0.311109520 O2 O 0.998646010 0.472070460 0.475782630 O3 O 1.659991610 -0.387611890 -0.163721880 N1 N 0.375821480 -0.136360430 0.244207560 N2 N 0.982282100 0.415550130 0.361494700 N3 N 1.453308710 -0.196652240 -0.093931700 N4 N 0.371976020 -0.336941580 0.318513990 N5 N 0.978435600 0.214969070 0.435801560 N6 N 1.449462450 -0.397233780 -0.019624980 #END data_T2_01534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1965 _cell_length_b 13.025 _cell_length_c 11.7362 _cell_angle_alpha 90.0 _cell_angle_beta 96.2294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298409340 0.486763710 0.496917100 C2 C 0.217280100 0.494631670 0.417508810 C3 C 0.193590310 0.431723740 0.323781810 C4 C 0.116963440 0.451399710 0.262076760 C5 C -0.001343940 0.451670010 0.134191610 C6 C 0.340054460 0.592004470 0.494071150 C7 C 0.419622750 0.610996540 0.464720940 C8 C 0.446277510 0.712588480 0.467420660 C9 C 0.518580620 0.864028970 0.458411400 C10 C 0.273493080 0.474128170 0.618178160 C11 C 0.297065390 0.393983750 0.693163370 C12 C 0.267705170 0.396410400 0.800218110 C13 C 0.236623390 0.364829760 0.983802490 C14 C 0.204239520 0.633699100 0.553939130 C15 C 0.166042290 0.574579370 0.448534770 C16 C 0.089365660 0.594347970 0.386892470 C17 C 0.065606460 0.531533220 0.293174840 C18 C 0.288816350 0.671952770 0.525097150 C19 C 0.315396870 0.773622410 0.527832100 C20 C 0.394920520 0.792722360 0.498518580 C21 C 0.222254840 0.554076420 0.649204250 C22 C 0.192840220 0.556608870 0.756274100 C23 C 0.216348330 0.476543740 0.831316210 H1 H 0.338206400 0.424664680 0.472814400 H2 H 0.233161650 0.369974860 0.299831660 H3 H 0.459191920 0.549248860 0.440762060 H4 H 0.336632310 0.332237650 0.669194260 H5 H 0.094483990 0.344632220 0.122153970 H6 H 0.570479230 0.722146320 0.418989570 H7 H 0.312332070 0.265122140 0.899963990 H8 H 0.164439330 0.695797700 0.578034740 H9 H 0.049793740 0.656087420 0.410865030 H10 H 0.275822870 0.835363080 0.551796090 H11 H 0.153264270 0.618351520 0.780228100 H12 H -0.054472290 0.577052240 0.212350820 H13 H 0.421524020 0.954566700 0.509188840 H14 H 0.163377170 0.497543520 0.990161840 O1 O -0.052496810 0.429692990 0.054982740 O2 O 0.572694870 0.925531210 0.444870220 O3 O 0.233627390 0.325254620 1.076589660 N1 N 0.075063810 0.404671920 0.166118090 N2 N 0.520298610 0.757795170 0.443757890 N3 N 0.278854120 0.330320510 0.893665010 N4 N -0.005159900 0.529846890 0.214695870 N5 N 0.440074740 0.882970360 0.492334950 N6 N 0.198630070 0.455495620 0.942242340 #END data_T2_01535 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 17.5219 _cell_length_b 17.5219 _cell_length_c 17.5219 _cell_angle_alpha 108.9713 _cell_angle_beta 108.9713 _cell_angle_gamma 108.9713 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796849270 0.002482730 0.329416050 C2 C 0.733194650 0.045370870 0.321834390 C3 C 0.743635540 0.118649120 0.303569060 C4 C 0.678047550 0.147708180 0.299402560 C5 C 0.590200480 0.220662780 0.285575830 C6 C 0.829060030 0.008200940 0.424349140 C7 C 0.920131280 0.050229580 0.492312560 C8 C 0.935188440 0.048021430 0.574387390 C9 C 0.996172170 0.063260340 0.719710780 C10 C 0.735784720 -0.099959240 0.259200560 C11 C 0.748404250 -0.148866700 0.188277830 C12 C 0.684987160 -0.242029460 0.131428940 C13 C 0.601136330 -0.394654030 0.020353130 C14 C 0.661580840 -0.076227140 0.354491540 C15 C 0.659595000 0.002544600 0.335477950 C16 C 0.593923980 0.031534950 0.331321880 C17 C 0.604276740 0.104782330 0.313077790 C18 C 0.755459950 -0.034625470 0.437992920 C19 C 0.770418060 -0.036885390 0.520065630 C20 C 0.861417620 0.005095700 0.588062930 C21 C 0.662184490 -0.142785760 0.272844190 C22 C 0.598692000 -0.235981100 0.216030970 C23 C 0.611216500 -0.284955270 0.145104100 H1 H 0.854016720 0.035750160 0.318818910 H2 H 0.800474260 0.151715310 0.293024350 H3 H 0.976970160 0.083302160 0.481770930 H4 H 0.805243580 -0.115786590 0.177740090 H5 H 0.708928990 0.261151070 0.270506120 H6 H 1.080597020 0.117040330 0.667953760 H7 H 0.718932600 -0.302166690 0.027686900 H8 H 0.604412240 -0.109489650 0.365089500 H9 H 0.537079110 -0.001548710 0.341851040 H10 H 0.713573380 -0.069962790 0.530597860 H11 H 0.541847970 -0.269051120 0.226567430 H12 H 0.494963500 0.136648820 0.310169990 H13 H 0.866631910 -0.007463620 0.707617510 H14 H 0.504968130 -0.426669480 0.067352060 O1 O 0.562057570 0.272803070 0.274164070 O2 O 1.050218740 0.083513230 0.796180680 O3 O 0.575190920 -0.467082230 -0.044772320 N1 N 0.667784410 0.217183700 0.282984360 N2 N 1.015437280 0.082396140 0.654756490 N3 N 0.677160180 -0.309728160 0.055881230 N4 N 0.552548480 0.150130020 0.304346130 N5 N 0.900201350 0.015343000 0.676118600 N6 N 0.561924000 -0.376781560 0.077243070 #END data_T2_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 9.8015 _cell_length_b 7.6361 _cell_length_c 37.4019 _cell_angle_alpha 90.0 _cell_angle_beta 58.4479 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215855850 0.020604270 0.114911820 C2 C 0.086886200 -0.036336660 0.159206120 C3 C -0.050538440 0.057464800 0.186773600 C4 C -0.153592920 -0.017101020 0.225847470 C5 C -0.358790020 -0.081193530 0.292945010 C6 C 0.373911030 0.020072500 0.113898780 C7 C 0.477884250 0.161327090 0.103365820 C8 C 0.616286150 0.134214310 0.104326530 C9 C 0.856703980 0.157690570 0.101079810 C10 C 0.228613080 -0.126802020 0.085614630 C11 C 0.210348170 -0.109058350 0.051310110 C12 C 0.226468050 -0.259712020 0.028496110 C13 C 0.241194140 -0.464243630 -0.018627260 C14 C 0.277051610 -0.278977720 0.135366180 C15 C 0.120183100 -0.199339600 0.170335270 C16 C 0.017191520 -0.274104830 0.209411910 C17 C -0.120218740 -0.180482950 0.237002520 C18 C 0.407208160 -0.142931360 0.125028060 C19 C 0.545614630 -0.170246000 0.126004440 C20 C 0.649660620 -0.029167720 0.115481660 C21 C 0.261910060 -0.289806110 0.096743900 C22 C 0.278078460 -0.440629440 0.073948600 C23 C 0.259842210 -0.423093640 0.039651110 H1 H 0.189988980 0.147216750 0.106268690 H2 H -0.076253350 0.183345240 0.178174800 H3 H 0.452163820 0.287211740 0.094770180 H4 H 0.184621830 0.016831520 0.042718100 H5 H -0.356047730 0.151686620 0.262587950 H6 H 0.756747580 0.370380270 0.086930660 H7 H 0.193212100 -0.198999600 -0.022651790 H8 H 0.302910900 -0.405588000 0.144012100 H9 H 0.042906480 -0.400001540 0.218003640 H10 H 0.571324260 -0.296138580 0.134599270 H11 H 0.303783080 -0.566516800 0.082546960 H12 H -0.259249090 -0.322187600 0.294942240 H13 H 0.853549020 -0.103494840 0.119284030 H14 H 0.290014290 -0.672873490 0.009701990 O1 O -0.481321950 -0.071475440 0.326918340 O2 O 0.980269970 0.215757610 0.096199240 O3 O 0.240083490 -0.532086290 -0.047725940 N1 N -0.297912200 0.039510150 0.260122590 N2 N 0.742969840 0.244080260 0.095821130 N3 N 0.215899400 -0.288496440 -0.006687950 N4 N -0.245779000 -0.215705580 0.277547640 N5 N 0.795102710 -0.011135190 0.113246450 N6 N 0.268032090 -0.543712380 0.010737330 #END data_T2_01537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3991 _cell_length_b 22.0965 _cell_length_c 12.509 _cell_angle_alpha 90.0 _cell_angle_beta 103.1918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397303230 0.445669220 0.208677900 C2 C 0.401124730 0.409112290 0.313263570 C3 C 0.503228260 0.397547340 0.395778480 C4 C 0.487837710 0.363205530 0.484785820 C5 C 0.510738310 0.309755540 0.646219930 C6 C 0.342232120 0.403904890 0.112819280 C7 C 0.394811190 0.387952240 0.026754080 C8 C 0.329877410 0.349227930 -0.052859500 C9 C 0.261340780 0.287698930 -0.202621660 C10 C 0.305574900 0.496298370 0.207832070 C11 C 0.327344520 0.558034210 0.201703600 C12 C 0.231598440 0.597016740 0.202055850 C13 C 0.106196640 0.678902510 0.199884470 C14 C 0.188230470 0.405163000 0.220197790 C15 C 0.287367910 0.387072900 0.319531400 C16 C 0.271831900 0.352716190 0.408528320 C17 C 0.373816440 0.341114920 0.491068290 C18 C 0.228474640 0.381865270 0.119087140 C19 C 0.163412480 0.343120590 0.039504270 C20 C 0.215855980 0.327137110 -0.046577150 C21 C 0.191817330 0.474258790 0.214100050 C22 C 0.095947120 0.513202710 0.214453500 C23 C 0.117577380 0.574926210 0.208338270 H1 H 0.485664840 0.462786850 0.203812130 H2 H 0.591078900 0.414574770 0.390936940 H3 H 0.482665900 0.404975780 0.021916690 H4 H 0.415204050 0.575053100 0.196870650 H5 H 0.657673400 0.351565800 0.600624390 H6 H 0.429343970 0.331378080 -0.176497860 H7 H 0.287321420 0.689519240 0.192022310 H8 H 0.099872490 0.388042710 0.225069060 H9 H 0.183972120 0.335701090 0.413368930 H10 H 0.075556720 0.326101650 0.044348890 H11 H 0.008095830 0.496179060 0.219302000 H12 H 0.326965250 0.287493840 0.618846240 H13 H 0.098634440 0.267306950 -0.158277990 H14 H -0.043387680 0.625447170 0.210241750 O1 O 0.554867770 0.286338390 0.733634600 O2 O 0.254965660 0.259829110 -0.287070660 O3 O 0.068434120 0.730222440 0.196970150 N1 N 0.568475940 0.343631470 0.579286230 N2 N 0.354907290 0.324741090 -0.147614720 N3 N 0.222052200 0.659738370 0.197057160 N4 N 0.390365540 0.309124190 0.589099930 N5 N 0.176797150 0.290233450 -0.137800740 N6 N 0.043941820 0.625230850 0.206871280 #END data_T2_01538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9507 _cell_length_b 13.95 _cell_length_c 48.2861 _cell_angle_alpha 90.0 _cell_angle_beta 30.0437 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082137340 0.104778470 0.648950600 C2 C 0.157866480 0.173197310 0.650449190 C3 C 0.225376460 0.147147420 0.658135010 C4 C 0.288401050 0.220414890 0.658171540 C5 C 0.406648470 0.312280320 0.661590690 C6 C -0.107340580 0.139845970 0.693552510 C7 C -0.262893840 0.085749360 0.737496840 C8 C -0.422974060 0.130962470 0.773794680 C9 C -0.716458270 0.171047080 0.844128060 C10 C 0.190445370 0.122122400 0.593528080 C11 C 0.285342100 0.053131590 0.553358540 C12 C 0.375783780 0.083447990 0.505520910 C13 C 0.544668480 0.096040920 0.420573480 C14 C 0.074152940 0.281474370 0.635329940 C15 C 0.153522120 0.269337670 0.643038140 C16 C 0.216539600 0.342709800 0.643059950 C17 C 0.284046710 0.316778770 0.650743210 C18 C -0.111685150 0.235986970 0.686141500 C19 C -0.271730590 0.281313840 0.722421620 C20 C -0.427328900 0.227326600 0.766366530 C21 C 0.186101060 0.218263480 0.586116960 C22 C 0.276504960 0.248694980 0.538283510 C23 C 0.371429500 0.179811640 0.498092570 H1 H 0.085512720 0.030103080 0.654707730 H2 H 0.228742490 0.072894920 0.663853290 H3 H -0.259529990 0.011499040 0.743217780 H4 H 0.288702720 -0.021116270 0.559082740 H5 H 0.385207750 0.162464270 0.670718620 H6 H -0.642996610 0.033161890 0.837828570 H7 H 0.511586910 -0.035499380 0.450064410 H8 H 0.070779450 0.356151720 0.629574110 H9 H 0.213196010 0.416957530 0.637330930 H10 H -0.275076440 0.355563710 0.716695230 H11 H 0.273155060 0.322947340 0.532560530 H12 H 0.372578280 0.441958990 0.649173560 H13 H -0.655626990 0.312656080 0.816283130 H14 H 0.498954200 0.243995140 0.428519860 O1 O 0.473151330 0.336403840 0.665529790 O2 O -0.877324080 0.166570450 0.885013620 O3 O 0.639160020 0.076391160 0.375709670 N1 N 0.362872780 0.219896770 0.664591940 N2 N -0.598898070 0.098953340 0.820908870 N3 N 0.481030740 0.034723060 0.458209420 N4 N 0.356071010 0.370424860 0.652988290 N5 N -0.605700180 0.249481680 0.809305460 N6 N 0.474229100 0.185251500 0.446605830 #END data_T2_01539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5069 _cell_length_b 11.4556 _cell_length_c 30.6778 _cell_angle_alpha 90.0 _cell_angle_beta 130.4947 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202882700 0.490405640 0.054079600 C2 C 0.160090510 0.590053910 0.056750830 C3 C 0.088777040 0.637942540 0.010310580 C4 C 0.059417050 0.728491950 0.021716490 C5 C -0.013082910 0.877007570 0.017508860 C6 C 0.284015200 0.537327780 0.081314240 C7 C 0.316927160 0.540887040 0.055530200 C8 C 0.391817910 0.587084750 0.087600180 C9 C 0.511714590 0.653730850 0.121529800 C10 C 0.215596950 0.395696960 0.094564400 C11 C 0.190951930 0.280181040 0.079916110 C12 C 0.208265370 0.207278650 0.123122530 C13 C 0.221894080 0.054117190 0.177604820 C14 C 0.277545090 0.566263880 0.157010750 C15 C 0.200714490 0.631328270 0.112755830 C16 C 0.171411470 0.721900300 0.124232120 C17 C 0.100135420 0.769862250 0.077851680 C18 C 0.324639450 0.578602560 0.137319560 C19 C 0.399562330 0.624845830 0.169452900 C20 C 0.432536460 0.628455400 0.143735440 C21 C 0.256221160 0.436971680 0.150569770 C22 C 0.273586760 0.364139470 0.193838170 C23 C 0.248983670 0.248648780 0.179257610 H1 H 0.171326790 0.458349350 0.010577410 H2 H 0.057402650 0.606054210 -0.032940720 H3 H 0.285550630 0.509007220 0.012277290 H4 H 0.159573120 0.248311220 0.036661290 H5 H -0.050729960 0.787547690 -0.056459390 H6 H 0.429726360 0.583125970 0.038774160 H7 H 0.164380490 0.034198320 0.090106030 H8 H 0.309097920 0.598326800 0.200511500 H9 H 0.202785100 0.753765480 0.167486960 H10 H 0.430933910 0.656719370 0.212706150 H11 H 0.304956500 0.396022920 0.237089660 H12 H 0.067369900 0.907538780 0.106355530 H13 H 0.547827390 0.703114910 0.201589650 H14 H 0.282481950 0.154188850 0.252921370 O1 O -0.064362850 0.947599590 -0.000314530 O2 O 0.566688210 0.679092080 0.124771030 O3 O 0.218165430 -0.041881160 0.192189710 N1 N -0.008499490 0.794594310 -0.013686240 N2 N 0.440908320 0.603396750 0.075390930 N3 N 0.192730390 0.089931560 0.123409910 N4 N 0.055105880 0.859217950 0.074001430 N5 N 0.504513590 0.668021160 0.163078510 N6 N 0.256335620 0.154555760 0.211097610 #END data_T2_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 23.7833 _cell_length_b 7.8896 _cell_length_c 29.2514 _cell_angle_alpha 90.0 _cell_angle_beta 75.4794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102458180 0.401937280 0.076866490 C2 C 0.124668590 0.336260500 0.118330840 C3 C 0.163287190 0.419691370 0.139328050 C4 C 0.178206000 0.338390300 0.176822630 C5 C 0.216099340 0.260245780 0.238816150 C6 C 0.117684550 0.265782240 0.038513450 C7 C 0.150437100 0.289929520 -0.007619960 C8 C 0.159481750 0.149335410 -0.037270730 C9 C 0.186526660 -0.038222860 -0.099195130 C10 C 0.036164570 0.403355050 0.093824720 C11 C 0.000374000 0.543193540 0.094217560 C12 C -0.059139620 0.518322520 0.111107870 C13 C -0.158624800 0.544343030 0.135081900 C14 C 0.060270860 0.108852960 0.106210390 C15 C 0.101714350 0.176793070 0.134296850 C16 C 0.116595300 0.095313350 0.171805090 C17 C 0.155198370 0.178552170 0.192825780 C18 C 0.094730250 0.106313670 0.054479530 C19 C 0.103744760 -0.034451880 0.024857510 C20 C 0.136474230 -0.010503290 -0.021267630 C21 C 0.013210200 0.243886500 0.109790870 C22 C -0.046317990 0.218813780 0.126694740 C23 C -0.082147230 0.358484790 0.127110990 H1 H 0.120289110 0.525801840 0.064465820 H2 H 0.181009020 0.542856370 0.126998250 H3 H 0.168162850 0.413091330 -0.019948890 H4 H 0.018104440 0.666351510 0.081889470 H5 H 0.238079070 0.491635350 0.203163910 H6 H 0.211000040 0.218390830 -0.106287500 H7 H -0.104979270 0.751731280 0.108202200 H8 H 0.042442750 -0.015012910 0.118612710 H9 H 0.098861770 -0.027837650 0.184136940 H10 H 0.086015090 -0.157606050 0.037190180 H11 H -0.064043030 0.095655310 0.139028030 H12 H 0.171347720 0.028039310 0.249579610 H13 H 0.144267740 -0.245205090 -0.059872400 H14 H -0.171710760 0.288134050 0.154616950 O1 O 0.243377940 0.261225810 0.268632370 O2 O 0.207805360 -0.097658200 -0.137812990 O3 O -0.207210320 0.602852440 0.143910200 N1 N 0.214707260 0.384397320 0.205161570 N2 N 0.189385010 0.128802550 -0.084293020 N3 N -0.106176950 0.627666710 0.116322590 N4 N 0.178767480 0.134717380 0.230159770 N5 N 0.153445570 -0.120877840 -0.059294770 N6 N -0.142116580 0.377986340 0.141320960 #END data_T2_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,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 17.1837 _cell_length_b 22.0831 _cell_length_c 16.3638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911394450 0.220611350 0.884222240 C2 C 0.880655610 0.284508190 0.868069760 C3 C 0.917738890 0.338331880 0.889078220 C4 C 0.880057220 0.392060730 0.868965360 C5 C 0.843146000 0.491268930 0.849813970 C6 C 0.848261620 0.188157110 0.933468740 C7 C 0.858096080 0.160950510 1.009489110 C8 C 0.793161490 0.133626090 1.044393380 C9 C 0.705960510 0.083243250 1.126769410 C10 C 0.914307320 0.189033930 0.801077000 C11 C 0.979682280 0.162587110 0.765762630 C12 C 0.970303360 0.136027850 0.689303380 C13 C 0.985636050 0.087060490 0.566146040 C14 C 0.778376420 0.220417480 0.811045780 C15 C 0.808280390 0.284402590 0.828254320 C16 C 0.770518030 0.338117240 0.808088360 C17 C 0.807513770 0.391954910 0.829057320 C18 C 0.775885890 0.188051550 0.893653160 C19 C 0.710873700 0.160735990 0.928498390 C20 C 0.720617750 0.133520290 1.004485490 C21 C 0.841931590 0.188928390 0.761261270 C22 C 0.832460630 0.162372560 0.684772500 C23 C 0.897760080 0.135922000 0.649395380 H1 H 0.967611060 0.220695360 0.915149280 H2 H 0.973638270 0.338409920 0.919821250 H3 H 0.913993880 0.161032530 1.040235330 H4 H 1.035578150 0.162673660 0.796512770 H5 H 0.948496550 0.468543570 0.907503130 H6 H 0.822905020 0.094989680 1.161052450 H7 H 1.078948420 0.098499940 0.647800400 H8 H 0.722159120 0.220337510 0.780120110 H9 H 0.714625470 0.338032600 0.777331690 H10 H 0.654979550 0.160655240 0.897744860 H11 H 0.776564360 0.162296040 0.654023080 H12 H 0.738090790 0.468236790 0.791753640 H13 H 0.612499350 0.094681490 1.045302530 H14 H 0.868542110 0.098191990 0.532051620 O1 O 0.842792890 0.546084200 0.850256970 O2 O 0.677839020 0.055439620 1.183272400 O3 O 1.014136510 0.060057720 0.509147370 N1 N 0.900059310 0.452453240 0.880662370 N2 N 0.782579910 0.103043760 1.117834250 N3 N 1.022072330 0.106310560 0.637759810 N4 N 0.786740610 0.452287910 0.818322770 N5 N 0.669261010 0.102878750 1.055494950 N6 N 0.908753450 0.106145530 0.575420210 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4491 _cell_length_b 20.1996 _cell_length_c 22.5524 _cell_angle_alpha 90.0 _cell_angle_beta 84.9069 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499939760 1.324077130 0.148652060 C2 C 0.410414540 1.364767540 0.150853880 C3 C 0.369378030 1.398374470 0.200268260 C4 C 0.287647890 1.432730720 0.193170060 C5 C 0.154557030 1.495802980 0.204748070 C6 C 0.474764500 1.254773710 0.127959140 C7 C 0.487837520 1.195868060 0.158122110 C8 C 0.460238270 1.137692720 0.131763900 C9 C 0.427060390 1.029998960 0.107794310 C10 C 0.565162160 1.353602930 0.098371560 C11 C 0.654229160 1.377821790 0.103661360 C12 C 0.702638260 1.402795990 0.052426030 C13 C 0.809738000 1.448565670 -0.017455890 C14 C 0.427573270 1.325403300 0.048090550 C15 C 0.371040010 1.365489080 0.096138190 C16 C 0.289284810 1.399842250 0.088969370 C17 C 0.248181830 1.433453990 0.138327190 C18 C 0.435389600 1.255495200 0.073243170 C19 C 0.407743310 1.197335950 0.046822090 C20 C 0.420771930 1.138415830 0.076920970 C21 C 0.525787290 1.354324520 0.043655510 C22 C 0.574135360 1.379289530 -0.007638030 C23 C 0.663172340 1.403519250 -0.002416750 H1 H 0.530520930 1.323517440 0.191153010 H2 H 0.399795990 1.397819990 0.242522740 H3 H 0.518248760 1.195313780 0.200378860 H4 H 0.684632580 1.377267470 0.145920800 H5 H 0.237919310 1.480300310 0.275292270 H6 H 0.487405790 1.053855220 0.186527880 H7 H 0.837730220 1.437063910 0.071867020 H8 H 0.396986580 1.325964550 0.005591480 H9 H 0.258883780 1.400402630 0.046709210 H10 H 0.377335690 1.197896490 0.004564170 H11 H 0.543720020 1.379849680 -0.049893390 H12 H 0.123451350 1.482398060 0.116225580 H13 H 0.372939610 1.055952340 0.027460490 H14 H 0.723262940 1.439160320 -0.087200070 O1 O 0.091957200 1.530433980 0.226284760 O2 O 0.419651520 0.970326130 0.109695020 O3 O 0.879772700 1.473652120 -0.040901910 N1 N 0.229808850 1.470668160 0.232297910 N2 N 0.463162530 1.071778190 0.149273090 N3 N 0.790860230 1.430205020 0.042017710 N4 N 0.168159740 1.471797960 0.146628910 N5 N 0.401512830 1.072907960 0.063604240 N6 N 0.729210640 1.431334940 -0.043651270 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3703 _cell_length_b 26.7147 _cell_length_c 12.3276 _cell_angle_alpha 90.0 _cell_angle_beta 85.6156 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349971980 0.805942110 0.007631040 C2 C 0.355360310 0.845050800 -0.083266550 C3 C 0.325002000 0.840417080 -0.184044400 C4 C 0.336077630 0.880375570 -0.255912130 C5 C 0.338442420 0.934651520 -0.401189930 C6 C 0.433037960 0.794795950 0.033248310 C7 C 0.468016600 0.747894970 0.030451330 C8 C 0.544439540 0.745577650 0.056598350 C9 C 0.667396200 0.721832340 0.092222060 C10 C 0.311918160 0.832234390 0.108128370 C11 C 0.245037430 0.816824850 0.168265890 C12 C 0.219573050 0.846008540 0.257355310 C13 C 0.154485300 0.880402910 0.409140770 C14 C 0.423686200 0.885277020 0.059116000 C15 C 0.395468270 0.888216970 -0.055253310 C16 C 0.406586930 0.928222880 -0.127062020 C17 C 0.376278800 0.923642130 -0.227833790 C18 C 0.473146280 0.837962380 0.061261590 C19 C 0.549602360 0.835701730 0.087434110 C20 C 0.584641000 0.788844230 0.084676580 C21 C 0.352026400 0.875400900 0.136141710 C22 C 0.326622900 0.904631070 0.225248330 C23 C 0.259774100 0.889274990 0.285433650 H1 H 0.318818630 0.772413540 -0.014131630 H2 H 0.294020730 0.807080210 -0.205669730 H3 H 0.437037500 0.714558520 0.008817800 H4 H 0.214061050 0.783488760 0.146622830 H5 H 0.284229880 0.864382520 -0.405187710 H6 H 0.585385070 0.669545370 0.046543120 H7 H 0.115811190 0.814722330 0.336658060 H8 H 0.454840040 0.918806530 0.080871420 H9 H 0.437556940 0.961561410 -0.105418260 H10 H 0.580574530 0.869040660 0.109069840 H11 H 0.357598090 0.937970260 0.246874900 H12 H 0.400829800 0.989873220 -0.323749330 H13 H 0.701984970 0.795035770 0.127984000 H14 H 0.232412150 0.940212510 0.418097910 O1 O 0.328647990 0.952677980 -0.489169870 O2 O 0.724192260 0.696771600 0.104161480 O3 O 0.107434210 0.887455050 0.485197480 N1 N 0.313987780 0.888068570 -0.360683320 N2 N 0.595687760 0.705821670 0.061844100 N3 N 0.156471010 0.841608600 0.333231940 N4 N 0.376785220 0.955654410 -0.316822630 N5 N 0.658485440 0.773407550 0.105704130 N6 N 0.219268540 0.909194590 0.377092160 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.429 _cell_length_b 16.7143 _cell_length_c 58.6504 _cell_angle_alpha 90.0 _cell_angle_beta 157.546 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005070040 0.141010420 0.350988700 C2 C -0.186969870 0.182245100 0.291909140 C3 C -0.340276610 0.151986010 0.235132880 C4 C -0.503365970 0.198872830 0.186773340 C5 C -0.800093100 0.251734160 0.093841480 C6 C 0.155047730 0.199689640 0.385787510 C7 C 0.289384980 0.184106910 0.407961940 C8 C 0.414012420 0.245670780 0.438575670 C9 C 0.648281440 0.325612000 0.491395880 C10 C 0.035270800 0.134949580 0.385529310 C11 C 0.068815700 0.064927680 0.407464740 C12 C 0.092609300 0.072038250 0.437834270 C13 C 0.140768920 0.051480830 0.490200590 C14 C -0.012272100 0.278261140 0.365988590 C15 C -0.196405440 0.256923320 0.300070710 C16 C -0.359470280 0.303891470 0.251734440 C17 C -0.512823590 0.273724640 0.194953840 C18 C 0.145612100 0.274368390 0.393949090 C19 C 0.270190720 0.336013990 0.424563550 C20 C 0.404554930 0.320522870 0.446756170 C21 C 0.025834970 0.209628330 0.393690870 C22 C 0.049621850 0.216833980 0.424066300 C23 C 0.083151740 0.146889880 0.446014800 H1 H 0.012393770 0.083005270 0.344647310 H2 H -0.332985070 0.094307520 0.228833100 H3 H 0.296667580 0.126430580 0.401658250 H4 H 0.076088450 0.007253920 0.401156600 H5 H -0.719075100 0.139625710 0.104340810 H6 H 0.606927550 0.207258160 0.468308110 H7 H 0.142252800 -0.043707020 0.467198620 H8 H -0.019606530 0.336267570 0.372326030 H9 H -0.366754430 0.361562270 0.258040730 H10 H 0.262897890 0.393686900 0.430866020 H11 H 0.042320160 0.274509630 0.430364630 H12 H -0.746506350 0.356726660 0.128067520 H13 H 0.579500090 0.424358810 0.492036200 H14 H 0.114825670 0.173394290 0.490926490 O1 O -0.961344360 0.260258090 0.040262670 O2 O 0.780286590 0.349085630 0.518315780 O3 O 0.169942380 0.019459200 0.516851100 N1 N -0.678284330 0.187219790 0.125473130 N2 N 0.562022370 0.250486160 0.465915600 N3 N 0.127433860 0.015741210 0.464894000 N4 N -0.693057840 0.304144310 0.138251780 N5 N 0.547248210 0.367410930 0.478693950 N6 N 0.112659510 0.132665980 0.477672380 #END data_T2_01545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1509 _cell_length_b 18.5855 _cell_length_c 21.5723 _cell_angle_alpha 90.0 _cell_angle_beta 103.2545 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163472630 1.026280400 0.002590790 C2 C 0.229106440 0.993540590 0.055208440 C3 C 0.230992000 0.993983740 0.120050660 C4 C 0.296213800 0.961165950 0.160434000 C5 C 0.388946620 0.915130880 0.245650230 C6 C 0.205474520 1.079551950 -0.032942300 C7 C 0.187492360 1.152340130 -0.042232820 C8 C 0.232836470 1.191878980 -0.076004540 C9 C 0.288874840 1.279374530 -0.127648680 C10 C 0.132877220 0.965269840 -0.044274020 C11 C 0.053858790 0.941945670 -0.063072130 C12 C 0.038153310 0.885345720 -0.106348660 C13 C -0.018479550 0.795405740 -0.175531790 C14 C 0.276140170 0.967098830 -0.040952890 C15 C 0.290408860 0.961339830 0.031516160 C16 C 0.355689410 0.928483080 0.071857570 C17 C 0.357658740 0.928890280 0.136686660 C18 C 0.266777420 1.047351070 -0.056634680 C19 C 0.312191150 1.086838740 -0.090426290 C20 C 0.294281660 1.159603440 -0.099751880 C21 C 0.194180110 0.933068830 -0.067966400 C22 C 0.178556940 0.876444790 -0.111265360 C23 C 0.099598080 0.853070110 -0.130095970 H1 H 0.115858010 1.051292080 0.020995610 H2 H 0.183641690 1.018847910 0.138344340 H3 H 0.140146270 1.177205810 -0.023934940 H4 H 0.006517640 0.966813350 -0.044769450 H5 H 0.285545720 0.968827680 0.257710280 H6 H 0.193924110 1.302291770 -0.084051400 H7 H -0.087449750 0.859212410 -0.127873330 H8 H 0.323758040 0.942087080 -0.059353640 H9 H 0.403028100 0.903609190 0.053556180 H10 H 0.359533960 1.061966360 -0.108723600 H11 H 0.225904730 0.851574650 -0.129558160 H12 H 0.463761300 0.875215140 0.188833440 H13 H 0.372138700 1.208679300 -0.152929670 H14 H 0.090765670 0.765600840 -0.196751290 O1 O 0.423190720 0.898620450 0.299266440 O2 O 0.302845370 1.336601240 -0.149621500 O3 O -0.066717430 0.754641360 -0.207171440 N1 N 0.316651380 0.952049670 0.226149720 N2 N 0.230957630 1.263969630 -0.093521480 N3 N -0.032238080 0.849536850 -0.134526810 N4 N 0.412633260 0.901632480 0.189054430 N5 N 0.326939920 1.213552590 -0.130616430 N6 N 0.063744170 0.799119580 -0.171621850 #END data_T2_01546 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 20.1918 _cell_length_b 35.0456 _cell_length_c 14.433 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729623350 0.484186710 0.610603290 C2 C 0.689915270 0.465150880 0.688129490 C3 C 0.637325700 0.439945400 0.676304230 C4 C 0.607548590 0.425655310 0.756000030 C5 C 0.542619310 0.394520460 0.863132250 C6 C 0.724654980 0.527179560 0.627536310 C7 C 0.701274050 0.554144380 0.564752650 C8 C 0.700719990 0.592035660 0.593477070 C9 C 0.689731300 0.657200850 0.606534900 C10 C 0.802081630 0.473510540 0.627487050 C11 C 0.843795500 0.455334280 0.564676630 C12 C 0.908349130 0.448070670 0.593376750 C13 C 1.017521210 0.429896510 0.606392120 C14 C 0.770238260 0.503612170 0.773424500 C15 C 0.712014010 0.475720310 0.776720630 C16 C 0.682277320 0.461444970 0.856510460 C17 C 0.629698710 0.436249290 0.844797120 C18 C 0.746753750 0.537749090 0.716128030 C19 C 0.746226060 0.575644130 0.744960860 C20 C 0.722870000 0.602629740 0.682274370 C21 C 0.824180460 0.484080030 0.716078840 C22 C 0.888747210 0.476834020 0.744883810 C23 C 0.930499240 0.458664620 0.682173640 H1 H 0.712456390 0.475976520 0.541792010 H2 H 0.620265320 0.431781100 0.607882290 H3 H 0.684208790 0.545979900 0.496333250 H4 H 0.826724460 0.447169700 0.496260050 H5 H 0.528015840 0.387553990 0.719898750 H6 H 0.662703730 0.628038870 0.484979780 H7 H 0.962784330 0.419935480 0.484859080 H8 H 0.787401320 0.511821420 0.842238340 H9 H 0.699350770 0.469606220 0.924928170 H10 H 0.763294700 0.583805200 0.813381040 H11 H 0.905810180 0.484995180 0.813306740 H12 H 0.592260040 0.418280850 0.977446730 H13 H 0.726949250 0.658766120 0.742526990 H14 H 1.027029000 0.450663130 0.742406500 O1 O 0.500647330 0.374401510 0.897775920 O2 O 0.677558560 0.690262880 0.589221520 O3 O 1.071690250 0.416929010 0.589067560 N1 N 0.555107720 0.400520270 0.769194170 N2 N 0.681083920 0.625465850 0.549459190 N3 N 0.961779330 0.430820750 0.549335710 N4 N 0.589708010 0.417068910 0.907902360 N5 N 0.715683790 0.642014510 0.688167640 N6 N 0.996379400 0.447369360 0.688044270 #END data_T2_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 12.3566 _cell_length_b 17.1548 _cell_length_c 28.2972 _cell_angle_alpha 90.0 _cell_angle_beta 54.1374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167306420 0.445343610 0.297558980 C2 C 0.239900470 0.511669440 0.253582370 C3 C 0.271573860 0.513992470 0.197610720 C4 C 0.338126610 0.579844400 0.164198120 C5 C 0.445758000 0.673640230 0.092674080 C6 C 0.259369870 0.419539710 0.314207980 C7 C 0.307436190 0.344376840 0.309218300 C8 C 0.390371290 0.332726510 0.326805360 C9 C 0.528216620 0.283489370 0.349408900 C10 C 0.045040260 0.482114570 0.352356020 C11 C -0.087113020 0.459588550 0.379428400 C12 C -0.184440320 0.500591560 0.429081400 C13 C -0.379285350 0.548534120 0.510863430 C14 C 0.229322570 0.558365850 0.337721120 C15 C 0.273643350 0.573164900 0.275434740 C16 C 0.340211550 0.639082520 0.242061200 C17 C 0.371947890 0.641482880 0.186101270 C18 C 0.293113180 0.481035540 0.336060420 C19 C 0.376074680 0.469468310 0.353669150 C20 C 0.424193020 0.394365000 0.348708480 C21 C 0.078783420 0.543610510 0.374208510 C22 C -0.018474700 0.584679200 0.423879000 C23 C -0.150619200 0.562229890 0.450984560 H1 H 0.141099760 0.397578390 0.280583460 H2 H 0.245499780 0.466499920 0.180738850 H3 H 0.281370840 0.296885360 0.292342200 H4 H -0.113167940 0.412098070 0.362547380 H5 H 0.375798860 0.569736610 0.079920120 H6 H 0.451278380 0.212550990 0.314967110 H7 H -0.379527610 0.455210120 0.462766260 H8 H 0.255535080 0.606133000 0.354692890 H9 H 0.366257530 0.686577240 0.258942560 H10 H 0.402129260 0.516964020 0.370546350 H11 H 0.007590460 0.632175750 0.440751480 H12 H 0.473894730 0.748513390 0.143448100 H13 H 0.549372430 0.391327130 0.378496400 H14 H -0.281431420 0.633985890 0.526295010 O1 O 0.495856720 0.708418120 0.047128400 O2 O 0.594980720 0.239276770 0.355853700 O3 O -0.496225330 0.557999360 0.549972470 N1 N 0.383779610 0.600822150 0.107889320 N2 N 0.454397860 0.266718080 0.327741120 N3 N -0.322718280 0.493680650 0.465999920 N4 N 0.436611100 0.697106380 0.142103840 N5 N 0.507230150 0.363002410 0.361955310 N6 N -0.269886330 0.589965160 0.500214230 #END data_T2_01548 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 19.3693 _cell_length_b 19.3693 _cell_length_c 30.2101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215181130 0.407571420 0.333625160 C2 C 0.270627280 0.458761080 0.318694750 C3 C 0.339663090 0.458117600 0.331463930 C4 C 0.382090240 0.509380770 0.314132680 C5 C 0.472012800 0.581341080 0.295294950 C6 C 0.157433450 0.450821430 0.354219130 C7 C 0.131272020 0.443507470 0.396869690 C8 C 0.078476450 0.488093610 0.409423170 C9 C -0.007339860 0.547722590 0.445735150 C10 C 0.185090890 0.376268160 0.291330130 C11 C 0.182211050 0.306269540 0.281093100 C12 C 0.152708760 0.288156570 0.240745220 C13 C 0.109886010 0.232069390 0.179421810 C14 C 0.167814510 0.499906740 0.280064960 C15 C 0.244854940 0.509000740 0.289552580 C16 C 0.287238900 0.560311860 0.272184870 C17 C 0.356258030 0.559737220 0.284922730 C18 C 0.131660970 0.501061500 0.325076820 C19 C 0.078847410 0.545702860 0.337589990 C20 C 0.052644160 0.538450310 0.380213270 C21 C 0.159318440 0.426508200 0.262187730 C22 C 0.129786640 0.408464420 0.221813820 C23 C 0.126876570 0.338512880 0.211535320 H1 H 0.235201530 0.368549410 0.356261360 H2 H 0.359565000 0.419311600 0.353967630 H3 H 0.151177430 0.404705130 0.419374710 H4 H 0.202120370 0.267471490 0.303599800 H5 H 0.485771490 0.497530720 0.338630650 H6 H 0.046918240 0.466748020 0.476357330 H7 H 0.154254870 0.177774180 0.232546100 H8 H 0.147798020 0.538931390 0.257429210 H9 H 0.267332890 0.599107060 0.249675000 H10 H 0.058944800 0.584501650 0.315081420 H11 H 0.109887590 0.447267560 0.199307000 H12 H 0.410847620 0.643585160 0.253909910 H13 H -0.028007050 0.612801660 0.391636450 H14 H 0.079329580 0.323828630 0.147825740 O1 O 0.528803710 0.607175630 0.292957360 O2 O -0.047606550 0.566739040 0.473850250 O3 O 0.093381490 0.187193010 0.153618830 N1 N 0.451889830 0.523673930 0.319764550 N2 N 0.041399400 0.494886940 0.448594380 N3 N 0.141780460 0.224585090 0.220544350 N4 N 0.411537820 0.602334720 0.274136260 N5 N 0.001047630 0.573548080 0.402966200 N6 N 0.101428680 0.303246180 0.174916010 #END data_T2_01549 loop_ _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 12.9517 _cell_length_b 20.429 _cell_length_c 39.7323 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322637250 0.397028020 0.669368990 C2 C 0.420851960 0.380212700 0.688926340 C3 C 0.441573000 0.321012170 0.704890460 C4 C 0.535833650 0.315336740 0.721423550 C5 C 0.677690210 0.281495370 0.751696170 C6 C 0.278721760 0.458805860 0.685751110 C7 C 0.179905500 0.465704980 0.699049590 C8 C 0.154601920 0.526145800 0.712912470 C9 C 0.075797710 0.614322790 0.738252070 C10 C 0.357804850 0.417196560 0.634108840 C11 C 0.325517860 0.389091180 0.603985580 C12 C 0.366765830 0.414514730 0.574416890 C13 C 0.410793380 0.438061790 0.519599900 C14 C 0.453461360 0.492272960 0.670369040 C15 C 0.492033400 0.432035640 0.689470410 C16 C 0.586365690 0.426426820 0.705997250 C17 C 0.607180640 0.367280120 0.721968870 C18 C 0.349903630 0.510629120 0.686295250 C19 C 0.324699860 0.571120660 0.700156420 C20 C 0.225948930 0.578089350 0.713457910 C21 C 0.428986870 0.469019830 0.634652930 C22 C 0.470311260 0.494506350 0.605092430 C23 C 0.438112630 0.466458000 0.574962200 H1 H 0.267349300 0.356773920 0.668947240 H2 H 0.386599180 0.280988920 0.704466570 H3 H 0.124934100 0.425680280 0.698628130 H4 H 0.270548940 0.349064930 0.603567010 H5 H 0.549748620 0.219953060 0.743990340 H6 H -0.001288840 0.524659300 0.731679030 H7 H 0.305417320 0.363282650 0.531507140 H8 H 0.508752840 0.532525040 0.670792530 H9 H 0.641340460 0.466449860 0.706413820 H10 H 0.379676960 0.611142310 0.700575390 H11 H 0.525290520 0.534526760 0.605514310 H12 H 0.756684090 0.370610050 0.745572110 H13 H 0.205645450 0.675317110 0.733260230 H14 H 0.512351220 0.513940710 0.533088870 O1 O 0.736328160 0.248464620 0.768263050 O2 O 0.012573110 0.648678480 0.752089200 O3 O 0.415420850 0.436715420 0.489177950 N1 N 0.580358510 0.264362920 0.739511220 N2 N 0.064930830 0.549378020 0.727999790 N3 N 0.351793070 0.398443000 0.540762410 N4 N 0.691808210 0.345502650 0.740363040 N5 N 0.176380720 0.630517720 0.728851830 N6 N 0.463243190 0.479582700 0.541614370 #END data_T2_01550 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 12.7995 _cell_length_b 10.0265 _cell_length_c 23.5433 _cell_angle_alpha 90.0 _cell_angle_beta 105.0534 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357899280 0.433876000 0.841144050 C2 C 0.308550540 0.348140350 0.787090330 C3 C 0.352738190 0.326828650 0.739719520 C4 C 0.295128360 0.245131530 0.694621070 C5 C 0.233235680 0.120733360 0.610385130 C6 C 0.271940670 0.537325330 0.844627980 C7 C 0.285331170 0.675133900 0.845641210 C8 C 0.196920960 0.752586980 0.848944240 C9 C 0.078194970 0.921897740 0.854042330 C10 C 0.369363490 0.342682560 0.894502190 C11 C 0.464678210 0.316784670 0.937437790 C12 C 0.458213960 0.230483980 0.982669730 C13 C 0.490727190 0.097566300 1.065149250 C14 C 0.176789990 0.326443050 0.845213220 C15 C 0.210008850 0.289686020 0.789304490 C16 C 0.152291200 0.207924620 0.744223260 C17 C 0.196357600 0.186541220 0.696840360 C18 C 0.173398240 0.478870740 0.846842080 C19 C 0.084882070 0.556228490 0.850144900 C20 C 0.098149810 0.693996860 0.851163440 C21 C 0.270821070 0.284227730 0.896716310 C22 C 0.264230140 0.197880200 0.941941440 C23 C 0.359443430 0.171893770 0.984889050 H1 H 0.434440120 0.479279060 0.839422240 H2 H 0.428848190 0.371966940 0.738015120 H3 H 0.361438370 0.720272950 0.843932170 H4 H 0.540782050 0.361925120 0.935723380 H5 H 0.379356750 0.227620760 0.626838360 H6 H 0.237420360 0.961087950 0.849913290 H7 H 0.615092470 0.206395450 1.043168820 H8 H 0.100247650 0.281038080 0.846931030 H9 H 0.076192020 0.162772790 0.745938550 H10 H 0.008780120 0.511077470 0.851855640 H11 H 0.188124540 0.152731090 0.943646980 H12 H 0.092881030 0.057684960 0.633275060 H13 H -0.049055060 0.791152870 0.856351330 H14 H 0.328616070 0.036461830 1.049606230 O1 O 0.226328770 0.068214020 0.563254570 O2 O 0.039908870 1.031573610 0.856255910 O3 O 0.535957380 0.040324030 1.110078720 N1 N 0.315285900 0.203753610 0.642099530 N2 N 0.182515540 0.889829070 0.850752090 N3 N 0.535776350 0.183937400 1.031529420 N4 N 0.160998050 0.112230800 0.645566290 N5 N 0.028227340 0.798306400 0.854218460 N6 N 0.381488190 0.092414310 1.034995890 #END data_T2_01551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.9617 _cell_length_b 12.8614 _cell_length_c 18.1276 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639434010 0.887014020 0.294933290 C2 C 0.611136280 0.938780430 0.228807780 C3 C 0.586618300 1.036876640 0.228284790 C4 C 0.562965590 1.070168580 0.162298530 C5 C 0.518921690 1.159902220 0.069096340 C6 C 0.609532910 0.783167090 0.306339050 C7 C 0.583658460 0.750387310 0.371022430 C8 C 0.558655450 0.652770620 0.370257340 C9 C 0.512127920 0.500909450 0.397424740 C10 C 0.698706500 0.860232560 0.270009830 C11 C 0.747812440 0.892287940 0.304127970 C12 C 0.797807150 0.859530310 0.272786980 C13 C 0.889694450 0.827377210 0.243521060 C14 C 0.640992830 0.771688340 0.178471360 C15 C 0.611984510 0.876031490 0.165440790 C16 C 0.588343630 0.909237160 0.099387780 C17 C 0.563815820 1.007273820 0.098784200 C18 C 0.610381060 0.720417740 0.242971660 C19 C 0.585383760 0.622746630 0.242123980 C20 C 0.559505520 0.589875620 0.306742920 C21 C 0.699554720 0.797483260 0.206642340 C22 C 0.749537650 0.764647830 0.175230310 C23 C 0.798657420 0.796635670 0.209272790 H1 H 0.638773810 0.935755860 0.344152100 H2 H 0.585969330 1.085337750 0.277224020 H3 H 0.583005580 0.798851480 0.419960040 H4 H 0.747154910 0.940755450 0.353063870 H5 H 0.527938850 1.223181660 0.175367470 H6 H 0.521724290 0.619867990 0.475955210 H7 H 0.867380410 0.918768880 0.335046260 H8 H 0.641650320 0.722950660 0.129250380 H9 H 0.589004750 0.860775770 0.050448960 H10 H 0.586041020 0.574288220 0.193183600 H11 H 0.750190240 0.716192190 0.126288380 H12 H 0.530404690 1.040761250 -0.008850130 H13 H 0.524191020 0.437445980 0.291738290 H14 H 0.869846240 0.736346460 0.150829450 O1 O 0.494364560 1.226822430 0.035164270 O2 O 0.486208160 0.434404850 0.429968880 O3 O 0.940202940 0.827002340 0.244889030 N1 N 0.535688720 1.161541110 0.142780720 N2 N 0.529868650 0.597216060 0.423942950 N3 N 0.853188270 0.876775270 0.292152960 N4 N 0.537016870 1.063294440 0.043566220 N5 N 0.531196450 0.498969550 0.324728310 N6 N 0.854516220 0.778528770 0.192938170 #END data_T2_01552 loop_ _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 20.2954 _cell_length_b 12.4236 _cell_length_c 9.6177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812035030 0.243468870 0.819313960 C2 C 0.867565220 0.264045400 0.715109060 C3 C 0.862790080 0.255184910 0.571206300 C4 C 0.919174320 0.277442710 0.494137690 C5 C 0.996541490 0.304914000 0.322712140 C6 C 0.837705740 0.157503510 0.919471130 C7 C 0.807821910 0.059025230 0.947435860 C8 C 0.839088930 -0.008345810 1.042283650 C9 C 0.870095520 -0.146275310 1.188142360 C10 C 0.805234080 0.346743160 0.904718220 C11 C 0.748054370 0.407408720 0.920230820 C12 C 0.752020300 0.499223610 1.002611990 C13 C 0.732641590 0.655089260 1.125455700 C14 C 0.920836690 0.298849350 0.938277840 C15 C 0.926764240 0.294178030 0.779837660 C16 C 0.983208860 0.316478680 0.702872550 C17 C 0.978510960 0.307645450 0.559016720 C18 C 0.896905180 0.187636180 0.984200080 C19 C 0.928242010 0.120319670 1.079103250 C20 C 0.898425780 0.021856670 1.107162790 C21 C 0.864433550 0.376876020 0.969447160 C22 C 0.868473810 0.468702600 1.051897590 C23 C 0.811356790 0.529426350 1.067490950 H1 H 0.766053720 0.220062860 0.769032450 H2 H 0.817066810 0.231922420 0.521222400 H3 H 0.762101320 0.035758750 0.897444100 H4 H 0.702336880 0.384137230 0.870230110 H5 H 0.899496900 0.258263610 0.275613370 H6 H 0.783731670 -0.154796190 1.067927440 H7 H 0.657899860 0.578857030 1.010505830 H8 H 0.966820270 0.322253950 0.988551210 H9 H 1.028925590 0.339759760 0.752868680 H10 H 0.973961390 0.143596790 1.129091680 H11 H 0.914196280 0.491974400 1.101877770 H12 H 1.071597550 0.345863760 0.463788810 H13 H 0.955831650 -0.067195670 1.256105810 H14 H 0.830000270 0.666455940 1.198683880 O1 O 1.022882370 0.311745400 0.210131160 O2 O 0.870828300 -0.230775320 1.250795740 O3 O 0.705559390 0.732834230 1.175360220 N1 N 0.931503360 0.276486690 0.351928840 N2 N 0.823223250 -0.109890380 1.093033330 N3 N 0.705517430 0.576335880 1.039357460 N4 N 1.024191950 0.323665860 0.453275140 N5 N 0.915912120 -0.062711620 1.194379070 N6 N 0.798206310 0.623515020 1.140703320 #END data_T2_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 16.6863 _cell_length_b 22.3894 _cell_length_c 12.7016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352359660 0.106875790 0.874423850 C2 C 0.372334190 0.040309050 0.867585280 C3 C 0.446888640 0.014649790 0.886761130 C4 C 0.452821460 -0.047046000 0.876349460 C5 C 0.493738640 -0.145181050 0.870029940 C6 C 0.318141380 0.124242210 0.766969630 C7 C 0.347123560 0.169171010 0.701512030 C8 C 0.307467460 0.178081860 0.606456040 C9 C 0.264244400 0.210257450 0.443936130 C10 C 0.283090850 0.112244060 0.952740630 C11 C 0.282613720 0.147064600 1.043508610 C12 C 0.213495060 0.145860660 1.104719830 C13 C 0.115897920 0.159365520 1.230607880 C14 C 0.230243950 0.042777860 0.821795450 C15 C 0.305890820 0.005433370 0.838950170 C16 C 0.311734080 -0.056292070 0.828513490 C17 C 0.386223620 -0.082002760 0.847647830 C18 C 0.251697640 0.089366300 0.738334170 C19 C 0.211967680 0.098228290 0.643263780 C20 C 0.240869560 0.143125020 0.577754030 C21 C 0.216647040 0.077368110 0.924105320 C22 C 0.147458590 0.076122330 0.985260480 C23 C 0.146897330 0.110904000 1.076018310 H1 H 0.403970760 0.133963660 0.896665210 H2 H 0.498198970 0.041586840 0.908885460 H3 H 0.398437730 0.196105090 0.723632270 H4 H 0.333932360 0.173995370 1.065623790 H5 H 0.573212770 -0.075895990 0.909802910 H6 H 0.363105170 0.249512850 0.519718290 H7 H 0.227305090 0.202908470 1.239919410 H8 H 0.178636240 0.015686840 0.799552540 H9 H 0.260415130 -0.083224920 0.806407680 H10 H 0.160652480 0.071292550 0.621153950 H11 H 0.096147620 0.049183470 0.963145200 H12 H 0.380051930 -0.177285000 0.826556290 H13 H 0.169943090 0.148124910 0.436472000 H14 H 0.034143480 0.101520400 1.156671500 O1 O 0.534723100 -0.189722350 0.874465320 O2 O 0.258754630 0.237685270 0.362121070 O3 O 0.080395390 0.176467170 1.308061910 N1 N 0.516668600 -0.086271360 0.889309310 N2 N 0.320143960 0.218105750 0.524422620 N3 N 0.193110000 0.174527460 1.198067160 N4 N 0.412637390 -0.140876610 0.844475110 N5 N 0.216113020 0.163500250 0.479587980 N6 N 0.089078900 0.119921910 1.153232790 #END data_T2_01554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6389 _cell_length_b 24.6517 _cell_length_c 11.9277 _cell_angle_alpha 90.0 _cell_angle_beta 64.1494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880312300 0.811072570 0.088451730 C2 C 0.907910450 0.862138470 0.145416940 C3 C 0.992299980 0.865890980 0.199305970 C4 C 1.004033350 0.916218890 0.246064350 C5 C 1.057393760 0.988769260 0.335503270 C6 C 0.736083850 0.801938360 0.156865030 C7 C 0.675953560 0.755060990 0.220400150 C8 C 0.543137540 0.754747140 0.276792320 C9 C 0.329737060 0.733834750 0.383992170 C10 C 0.908546460 0.825803400 -0.045648590 C11 C 0.993468080 0.799006860 -0.152396130 C12 C 1.005747220 0.818781270 -0.266326350 C13 C 1.060138040 0.834945760 -0.473471570 C14 C 0.751033150 0.893930420 0.075722870 C15 C 0.837569510 0.907221460 0.138490980 C16 C 0.849217240 0.957595870 0.185217820 C17 C 0.933528950 0.961406710 0.239122250 C18 C 0.665742330 0.847021650 0.149939230 C19 C 0.532869450 0.846766900 0.206311950 C20 C 0.472632700 0.799935020 0.269850570 C21 C 0.838205080 0.870886750 -0.052574550 C22 C 0.850384510 0.890712200 -0.166484050 C23 C 0.935242990 0.863968970 -0.273268510 H1 H 0.934950070 0.776055560 0.093834300 H2 H 1.046630510 0.831072430 0.204641300 H3 H 0.730283590 0.720243880 0.225744030 H4 H 1.047797150 0.764191310 -0.147042030 H5 H 1.139215930 0.911723280 0.324154810 H6 H 0.473044990 0.678328080 0.368535250 H7 H 1.141742630 0.770903400 -0.416460350 H8 H 0.696397260 0.928949220 0.070346120 H9 H 0.794898440 0.992413510 0.179855440 H10 H 0.478550080 0.881585950 0.200957980 H11 H 0.796063560 0.925532680 -0.171827750 H12 H 0.934724290 1.042786470 0.304020210 H13 H 0.268552460 0.809390710 0.348398750 H14 H 0.937248740 0.901965950 -0.436594840 O1 O 1.106328750 1.016356940 0.386810900 O2 O 0.231357740 0.709805540 0.445088550 O3 O 1.109658170 0.831401260 -0.585948080 N1 N 1.077743890 0.933900110 0.304505390 N2 N 0.454616620 0.715588450 0.346033620 N3 N 1.080073580 0.802171110 -0.388233740 N4 N 0.967610370 1.004487110 0.293661180 N5 N 0.344482910 0.786175580 0.335190200 N6 N 0.969940060 0.872758340 -0.399077530 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.2706 _cell_length_b 17.7368 _cell_length_c 12.05 _cell_angle_alpha 90.0 _cell_angle_beta 98.6007 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185377630 0.311828380 0.727455340 C2 C 0.148256450 0.349570140 0.785242550 C3 C 0.156131470 0.395625770 0.879682590 C4 C 0.117555530 0.424695920 0.919648180 C5 C 0.066638310 0.485753960 1.017212200 C6 C 0.174762140 0.227353520 0.725692690 C7 C 0.204928090 0.170616300 0.770062980 C8 C 0.188648780 0.096872240 0.759934800 C9 C 0.178883270 -0.031811710 0.765036040 C10 C 0.176602400 0.337896270 0.605109950 C11 C 0.208309260 0.374135440 0.548104010 C12 C 0.193570190 0.393395880 0.436580010 C13 C 0.186646240 0.436363920 0.254548340 C14 C 0.102737970 0.281599620 0.630490400 C15 C 0.103292150 0.333122610 0.732483630 C16 C 0.064668070 0.362169380 0.772364160 C17 C 0.072486700 0.408210200 0.866766610 C18 C 0.129797540 0.210905820 0.672933590 C19 C 0.113463690 0.137159660 0.662743560 C20 C 0.143579850 0.080386310 0.707053340 C21 C 0.131637770 0.321448670 0.552350730 C22 C 0.116845380 0.340678820 0.440785280 C23 C 0.148501470 0.376910200 0.383698480 H1 H 0.220302750 0.324604730 0.768438550 H2 H 0.190858890 0.408331480 0.920418150 H3 H 0.239654320 0.183322200 0.810806410 H4 H 0.243034170 0.386841280 0.588856710 H5 H 0.138539320 0.493688900 1.065318660 H6 H 0.241301490 0.019855900 0.834440350 H7 H 0.248403970 0.448482660 0.367106940 H8 H 0.067811670 0.268824980 0.589513450 H9 H 0.029942750 0.349470340 0.731607840 H10 H 0.078737220 0.124460750 0.621994970 H11 H 0.082117590 0.327979450 0.400045730 H12 H 0.007821240 0.445873550 0.911940770 H13 H 0.110583760 -0.027960150 0.681060310 H14 H 0.117686110 0.400665800 0.213728220 O1 O 0.050964370 0.524024360 1.085691520 O2 O 0.185937480 -0.098324410 0.782435920 O3 O 0.195264090 0.464656000 0.168631660 N1 N 0.112961580 0.471478050 1.009913640 N2 N 0.209081550 0.028262100 0.793967700 N3 N 0.215729710 0.429170010 0.356823070 N4 N 0.042560460 0.445726040 0.927308320 N5 N 0.138680300 0.002510030 0.711363010 N6 N 0.145328400 0.403418100 0.274218090 #END data_T2_01556 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 13.6852 _cell_length_b 54.6892 _cell_length_c 20.9622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615431850 0.939654520 0.615487470 C2 C 0.560165070 0.919659430 0.579405430 C3 C 0.470379970 0.922355860 0.549028620 C4 C 0.432051810 0.901869470 0.518670020 C5 C 0.338831900 0.874179080 0.462641020 C6 C 0.632537440 0.929737900 0.682800980 C7 C 0.603609030 0.940909200 0.739387620 C8 C 0.626161900 0.928900580 0.796009930 C9 C 0.645310180 0.916858290 0.900502720 C10 C 0.716236310 0.941364110 0.584275850 C11 C 0.757667960 0.962308620 0.557995210 C12 C 0.850592710 0.960075110 0.531725640 C13 C 0.999616040 0.966073220 0.483230720 C14 C 0.707023210 0.898412160 0.615525260 C15 C 0.610000180 0.897219430 0.579426020 C16 C 0.571751030 0.876709900 0.549070420 C17 C 0.482002790 0.879377320 0.518690590 C18 C 0.682372760 0.907297750 0.682821610 C19 C 0.704981010 0.895262750 0.739429330 C20 C 0.676112810 0.906408340 0.796030680 C21 C 0.766071710 0.918923950 0.584296390 C22 C 0.859039340 0.916662410 0.558037080 C23 C 0.900543640 0.937583010 0.531746220 H1 H 0.576719970 0.957084250 0.615470860 H2 H 0.431900380 0.939687640 0.549009730 H3 H 0.565122690 0.958240050 0.739368780 H4 H 0.719173710 0.979638380 0.557976720 H5 H 0.293636210 0.910587630 0.475527250 H6 H 0.574226780 0.949661820 0.876390740 H7 H 0.898576240 0.994715590 0.494368410 H8 H 0.745729430 0.880981660 0.615540590 H9 H 0.610247170 0.859380430 0.549083000 H10 H 0.743470540 0.877932350 0.739442000 H11 H 0.897521210 0.899330940 0.558050410 H12 H 0.438514210 0.845351140 0.475586990 H13 H 0.719106750 0.884425570 0.876451000 H14 H 1.043455220 0.929479170 0.494429390 O1 O 0.273560680 0.865097980 0.431694140 O2 O 0.642108360 0.916420770 0.958201830 O3 O 1.068112390 0.975594940 0.456434550 N1 N 0.346140880 0.898191120 0.484580510 N2 N 0.608588930 0.934738820 0.859542310 N3 N 0.911991420 0.976882980 0.502224030 N4 N 0.424168370 0.863056580 0.484612660 N5 N 0.686615880 0.899604160 0.859574510 N6 N 0.990018600 0.941748330 0.502256070 #END data_T2_01557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.7288 _cell_length_b 12.5775 _cell_length_c 24.1272 _cell_angle_alpha 90.0 _cell_angle_beta 30.5254 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333568270 0.614752950 0.009756030 C2 C 0.240282130 0.612334860 0.130463280 C3 C 0.256518100 0.636478150 0.173044160 C4 C 0.160236840 0.629549660 0.285660680 C5 C 0.031666070 0.630307050 0.462933660 C6 C 0.334524090 0.503851320 -0.017042560 C7 C 0.430020880 0.436744310 -0.098514260 C8 C 0.413017760 0.338552810 -0.109983120 C9 C 0.430760240 0.170894470 -0.161720810 C10 C 0.289005220 0.690289280 0.001035240 C11 C 0.346205620 0.779970500 -0.065201180 C12 C 0.290893250 0.838609390 -0.061423920 C13 C 0.237929030 0.960398730 -0.085018280 C14 C 0.133388800 0.559481820 0.134330850 C15 C 0.131364340 0.582261830 0.198244390 C16 C 0.034964690 0.575305590 0.310920230 C17 C 0.051065810 0.599406780 0.353599430 C18 C 0.225605620 0.473777950 0.050739040 C19 C 0.208465050 0.375571140 0.039363440 C20 C 0.303846570 0.308409530 -0.042044230 C21 C 0.180086610 0.660216060 0.068816940 C22 C 0.124651120 0.718797450 0.072675660 C23 C 0.181722460 0.808466630 0.006514640 H1 H 0.418168140 0.638111350 -0.042889700 H2 H 0.340636570 0.659712730 0.120692000 H3 H 0.514137450 0.459975120 -0.150861060 H4 H 0.430320220 0.803196570 -0.117542000 H5 H 0.207039100 0.670372880 0.331378450 H6 H 0.572413510 0.249784410 -0.240501530 H7 H 0.395864230 0.972579940 -0.170257570 H8 H 0.048786360 0.536122180 0.186982220 H9 H -0.049153460 0.552089070 0.363264580 H10 H 0.124345040 0.352350880 0.091713000 H11 H 0.040529280 0.695572050 0.125030880 H12 H -0.109601590 0.582946040 0.528428760 H13 H 0.255773590 0.162357820 -0.043453090 H14 H 0.079224450 0.885151710 0.026791100 O1 O -0.009191180 0.639048500 0.542070710 O2 O 0.470706850 0.086639000 -0.209064150 O3 O 0.238814790 1.035988030 -0.116792210 N1 N 0.145923900 0.647656440 0.353714010 N2 N 0.487686040 0.254237460 -0.181204140 N3 N 0.322561750 0.930307390 -0.115524870 N4 N -0.024610020 0.600570880 0.459839750 N5 N 0.317151920 0.207151490 -0.075077940 N6 N 0.152027400 0.883221700 -0.009398570 #END data_T2_01558 loop_ _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 19.7188 _cell_length_b 15.3888 _cell_length_c 18.9591 _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 0.001927560 0.249427950 0.208238890 C2 C -0.057252990 0.187227740 0.195116180 C3 C -0.057849130 0.098617150 0.209793890 C4 C -0.116882680 0.053131270 0.193938090 C5 C -0.200319230 -0.049655160 0.177991380 C6 C 0.017752210 0.291702550 0.137093930 C7 C 0.080238730 0.290951320 0.102964870 C8 C 0.084301580 0.333352710 0.038296650 C9 C 0.117312320 0.392772090 -0.067725820 C10 C -0.025813510 0.321852670 0.255372190 C11 C 0.000023690 0.346428440 0.320708700 C12 C -0.032574720 0.414156650 0.355532330 C13 C -0.067228280 0.520315390 0.433132500 C14 C -0.102036050 0.326190910 0.153923660 C15 C -0.113819650 0.228994700 0.165563260 C16 C -0.172913320 0.183576490 0.149679280 C17 C -0.173580860 0.094995290 0.164316500 C18 C -0.038814790 0.333469700 0.107540710 C19 C -0.034826760 0.375911390 0.042849630 C20 C 0.027603320 0.375216760 0.008674800 C21 C -0.082380600 0.363619850 0.225819050 C22 C -0.115041070 0.431388080 0.260593660 C23 C -0.089272790 0.456020640 0.325910820 H1 H 0.045864420 0.216983130 0.231193310 H2 H -0.014162450 0.066366130 0.232623930 H3 H 0.123924200 0.258694600 0.125792060 H4 H 0.043707970 0.314165150 0.343532380 H5 H -0.105398300 -0.081850370 0.221211140 H6 H 0.185395870 0.323200470 -0.003739850 H7 H 0.016439730 0.439947370 0.454796940 H8 H -0.145974720 0.358630400 0.130968010 H9 H -0.216600740 0.215838940 0.126861440 H10 H -0.078515330 0.408168260 0.020028990 H11 H -0.158730690 0.463638700 0.237769270 H12 H -0.269846280 0.039572240 0.135296280 H13 H 0.020948480 0.444624970 -0.089654420 H14 H -0.148007460 0.561371340 0.368881310 O1 O -0.230740450 -0.117976460 0.177364250 O2 O 0.151200310 0.414039990 -0.118089740 O3 O -0.070717330 0.567370340 0.484170300 N1 N -0.134450300 -0.033868330 0.201578250 N2 N 0.137551950 0.344999850 -0.008842700 N3 N -0.020473250 0.454220550 0.420053560 N4 N -0.223017430 0.031526690 0.155306980 N5 N 0.048984730 0.410394440 -0.055114300 N6 N -0.109040630 0.519615290 0.373782130 #END data_T2_01559 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 15.8677 _cell_length_b 15.8677 _cell_length_c 15.8677 _cell_angle_alpha 94.1879 _cell_angle_beta 94.1879 _cell_angle_gamma 94.1879 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414809260 0.590803050 0.805133840 C2 C 0.477761640 0.636285600 0.874229460 C3 C 0.557273380 0.610878970 0.899302110 C4 C 0.605236640 0.661121060 0.963617130 C5 C 0.707529900 0.720811370 1.065200520 C6 C 0.332557940 0.571949580 0.847286810 C7 C 0.289949280 0.492429260 0.849710520 C8 C 0.215761520 0.488549720 0.891362980 C9 C 0.092620810 0.448359970 0.951109660 C10 C 0.395707990 0.656224070 0.741601530 C11 C 0.406231710 0.647579930 0.655168170 C12 C 0.385196670 0.714595660 0.607944240 C13 C 0.360158740 0.805251690 0.503662910 C14 C 0.358652990 0.725401330 0.874924630 C15 C 0.447206840 0.709520660 0.912202560 C16 C 0.495121040 0.759848870 0.976544610 C17 C 0.574610850 0.734526420 1.001678500 C18 C 0.302002940 0.645185050 0.885260290 C19 C 0.227796430 0.641400770 0.926953940 C20 C 0.185135590 0.561955090 0.929424640 C21 C 0.365153050 0.729459690 0.779574960 C22 C 0.344079080 0.796550480 0.732411230 C23 C 0.354570940 0.788000860 0.646005480 H1 H 0.438544540 0.533918270 0.775640680 H2 H 0.580870110 0.554322370 0.869966810 H3 H 0.313549250 0.435871590 0.820381050 H4 H 0.429835240 0.591020780 0.625845550 H5 H 0.724836640 0.609060560 0.990975560 H6 H 0.161881420 0.359631920 0.886517320 H7 H 0.406831440 0.686370930 0.476891740 H8 H 0.334921870 0.782286210 0.904422230 H9 H 0.471522870 0.816412580 1.005863510 H10 H 0.204201400 0.697963390 0.956278560 H11 H 0.320487130 0.853111540 0.761742710 H12 H 0.636009440 0.821966070 1.101369330 H13 H 0.073052710 0.572537430 0.996909690 H14 H 0.318002430 0.899275800 0.587285270 O1 O 0.772475950 0.733506080 1.110788730 O2 O 0.033066300 0.405899710 0.973580790 O3 O 0.354802240 0.835053000 0.435568840 N1 N 0.685365650 0.654474850 1.003116930 N2 N 0.158791670 0.421161210 0.905418870 N3 N 0.387888040 0.726775220 0.522258520 N4 N 0.637525690 0.769139930 1.062571810 N5 N 0.110951910 0.535826220 0.964874300 N6 N 0.340048340 0.841440460 0.581713800 #END data_T2_01560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3359 _cell_length_b 12.5166 _cell_length_c 45.1875 _cell_angle_alpha 90.0 _cell_angle_beta 24.4257 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423385730 0.912466130 0.460941300 C2 C 0.440073900 0.915398880 0.418165880 C3 C 0.354884330 0.944957180 0.444413290 C4 C 0.387593500 0.942357200 0.396726200 C5 C 0.396477570 0.951578160 0.340997100 C6 C 0.453729120 0.798605040 0.453905910 C7 C 0.380017200 0.729924220 0.510213470 C8 C 0.424214110 0.629070340 0.492591390 C9 C 0.454303410 0.456973250 0.492348570 C10 C 0.519822240 0.984287250 0.420794040 C11 C 0.501680980 1.071761140 0.449251310 C12 C 0.601459540 1.127104460 0.403771280 C13 C 0.734129520 1.243286690 0.352112710 C14 C 0.633173080 0.855259470 0.329396780 C15 C 0.554219500 0.884272700 0.346592370 C16 C 0.587071570 0.881642420 0.298823230 C17 C 0.502004460 0.911158740 0.324986290 C18 C 0.567875380 0.767478520 0.382331980 C19 C 0.612206830 0.666608850 0.364621850 C20 C 0.538625190 0.597871500 0.420851390 C21 C 0.633968620 0.953160890 0.349220030 C22 C 0.733869260 1.008445890 0.303660570 C23 C 0.715870290 1.095906100 0.332031530 H1 H 0.334722640 0.936642740 0.516535280 H2 H 0.266733810 0.969004740 0.499689130 H3 H 0.291863170 0.753968390 0.565489300 H4 H 0.413522710 1.095801030 0.504527270 H5 H 0.241696280 0.991102360 0.449611820 H6 H 0.294640550 0.538294740 0.588174590 H7 H 0.550814720 1.258170450 0.459785040 H8 H 0.721833550 0.831082020 0.273802320 H9 H 0.675232130 0.857612240 0.243545320 H10 H 0.700363930 0.642575290 0.309343930 H11 H 0.822022320 0.984407610 0.248382780 H12 H 0.573534740 0.900613910 0.241536740 H13 H 0.626480030 0.447806390 0.380099620 H14 H 0.882653590 1.167680510 0.251710260 O1 O 0.369793080 0.965284920 0.330030120 O2 O 0.439337440 0.370557090 0.512023130 O3 O 0.775802570 1.316071820 0.343389970 N1 N 0.326057670 0.966228430 0.404809470 N2 N 0.375574720 0.542672810 0.534418880 N3 N 0.615197170 1.216010180 0.414332110 N4 N 0.504776810 0.917493960 0.292745970 N5 N 0.554293640 0.493937970 0.422355350 N6 N 0.793916390 1.167275610 0.302268420 #END data_T2_01561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4558 _cell_length_b 18.432 _cell_length_c 25.2671 _cell_angle_alpha 90.0 _cell_angle_beta 56.5806 _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 0.296708030 0.628866950 0.106031740 C2 C 0.202533650 0.670351330 0.128469980 C3 C 0.193366030 0.745334310 0.127609280 C4 C 0.100987170 0.772685500 0.150177130 C5 C -0.033186310 0.843966170 0.181613170 C6 C 0.276855670 0.582939750 0.162410070 C7 C 0.330189260 0.584411320 0.190102230 C8 C 0.300330450 0.538228840 0.241223590 C9 C 0.281548360 0.473796860 0.325347010 C10 C 0.309513030 0.575335670 0.055702700 C11 C 0.390288150 0.570433680 -0.006335920 C12 C 0.387873880 0.517881300 -0.044968030 C13 C 0.419740260 0.441695960 -0.126493440 C14 C 0.148682760 0.544094320 0.147701890 C15 C 0.121993080 0.624226350 0.151142690 C16 C 0.029535610 0.651510110 0.173728640 C17 C 0.020259340 0.726453310 0.172902520 C18 C 0.196314520 0.536814510 0.185083010 C19 C 0.166357020 0.490586240 0.236222080 C20 C 0.219602370 0.491996570 0.263949210 C21 C 0.228971830 0.529210410 0.078375570 C22 C 0.226456820 0.476609080 0.039783790 C23 C 0.307146260 0.471649170 -0.022242720 H1 H 0.359265310 0.664696150 0.088421820 H2 H 0.255573230 0.780953260 0.110092800 H3 H 0.392391920 0.620034260 0.172589070 H4 H 0.452485590 0.606061200 -0.023845040 H5 H 0.105507980 0.889254620 0.144029470 H6 H 0.393654510 0.550358390 0.275613760 H7 H 0.520154670 0.520984640 -0.138044090 H8 H 0.086121340 0.508269050 0.165313710 H9 H -0.032661920 0.615884010 0.191232810 H10 H 0.104155030 0.454964040 0.253729560 H11 H 0.164249720 0.440991140 0.057295450 H12 H -0.128635900 0.755162470 0.209942520 H13 H 0.159511940 0.416264820 0.341526270 H14 H 0.286011500 0.386891340 -0.072130570 O1 O -0.084991060 0.896095110 0.192698200 O2 O 0.293477340 0.450971030 0.365520410 O3 O 0.459620590 0.412397730 -0.177792430 N1 N 0.066629040 0.843082790 0.155991930 N2 N 0.336148610 0.526091510 0.279079950 N3 N 0.454487270 0.498600870 -0.107841590 N4 N -0.059474280 0.770864360 0.191490760 N5 N 0.210044860 0.453873370 0.314579140 N6 N 0.328383480 0.426382620 -0.072342560 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5955 _cell_length_b 17.2465 _cell_length_c 15.051 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569425500 0.769690130 0.580092880 C2 C 0.570850850 0.827811880 0.503344810 C3 C 0.570187080 0.908201700 0.511379030 C4 C 0.571755540 0.951162980 0.433174600 C5 C 0.573661080 1.046798900 0.326487900 C6 C 0.507702510 0.717340080 0.563554590 C7 C 0.453920370 0.704824280 0.622224300 C8 C 0.402364590 0.654852980 0.594668700 C9 C 0.306236340 0.578974400 0.581461470 C10 C 0.632455910 0.718356150 0.568464560 C11 C 0.683585220 0.706720340 0.631248160 C12 C 0.736968370 0.657635510 0.607804940 C13 C 0.834516200 0.583396650 0.602185060 C14 C 0.573408130 0.703067270 0.426671310 C15 C 0.573017830 0.791562180 0.419868060 C16 C 0.574595020 0.834465180 0.341576070 C17 C 0.573927610 0.914829040 0.349503750 C18 C 0.509869410 0.681090190 0.480077260 C19 C 0.458328370 0.631087130 0.452419470 C20 C 0.404536430 0.618518980 0.510997660 C21 C 0.634622930 0.682106260 0.484987160 C22 C 0.687993030 0.632983540 0.461444330 C23 C 0.739140480 0.621301600 0.524134310 H1 H 0.567741680 0.797849120 0.644931550 H2 H 0.568519810 0.936193620 0.575851410 H3 H 0.452250190 0.732820780 0.686693960 H4 H 0.681911400 0.734722040 0.695714770 H5 H 0.570322840 1.073259950 0.462775400 H6 H 0.325498620 0.644959360 0.696208060 H7 H 0.809140270 0.649025690 0.715170220 H8 H 0.575090710 0.674912910 0.361829950 H9 H 0.576275040 0.806465690 0.277108550 H10 H 0.460005490 0.603092090 0.387949290 H11 H 0.689666320 0.604993340 0.396971140 H12 H 0.576622620 0.967876830 0.220095650 H13 H 0.331798730 0.539574560 0.453529120 H14 H 0.815439280 0.543641140 0.472491030 O1 O 0.574113810 1.109644560 0.290674830 O2 O 0.252557810 0.547092860 0.597277360 O3 O 0.887791610 0.552442540 0.622178270 N1 N 0.571649880 1.030580170 0.417252270 N2 N 0.342639710 0.629962470 0.635596620 N3 N 0.795017620 0.633747010 0.653343950 N4 N 0.575042870 0.973823600 0.286551700 N5 N 0.346032400 0.573206220 0.504895770 N6 N 0.798410540 0.576990720 0.522643020 #END data_T2_01563 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 23.7887 _cell_length_b 23.7887 _cell_length_c 20.5361 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196500730 0.385424880 -0.163015300 C2 C 0.158278940 0.434004380 -0.142490250 C3 C 0.175457420 0.488667240 -0.128797150 C4 C 0.134029510 0.526935510 -0.110879600 C5 C 0.083157750 0.604722460 -0.079640430 C6 C 0.186600980 0.338373060 -0.113555650 C7 C 0.227599340 0.312608720 -0.075518520 C8 C 0.209996120 0.270428530 -0.033258380 C9 C 0.203095060 0.199743380 0.042896280 C10 C 0.173317400 0.363936190 -0.227881310 C11 C 0.203139530 0.359688430 -0.285979600 C12 C 0.174356520 0.339035080 -0.339878600 C13 C 0.146821030 0.308082790 -0.441194880 C14 C 0.092230890 0.356235630 -0.155516700 C15 C 0.101545630 0.418122390 -0.138410320 C16 C 0.060054300 0.456361290 -0.120497970 C17 C 0.077164290 0.511016620 -0.106790220 C18 C 0.129867330 0.322490970 -0.109475600 C19 C 0.112194970 0.280302530 -0.067219250 C20 C 0.153130810 0.254509570 -0.029168780 C21 C 0.116583680 0.348054140 -0.223801340 C22 C 0.087735840 0.327382360 -0.277680240 C23 C 0.117491450 0.323116210 -0.335789250 H1 H 0.240567540 0.397762700 -0.166183200 H2 H 0.219273150 0.500931270 -0.131954970 H3 H 0.271414490 0.324875600 -0.078672480 H4 H 0.246954090 0.371958510 -0.289128870 H5 H 0.170795870 0.608044410 -0.092300500 H6 H 0.280599650 0.237281220 0.019877070 H7 H 0.229076990 0.336479620 -0.423305010 H8 H 0.048163310 0.343901040 -0.152346460 H9 H 0.016238700 0.444094100 -0.117353840 H10 H 0.068378800 0.268038130 -0.064071270 H11 H 0.043919080 0.315120830 -0.274527470 H12 H 0.005863510 0.561873220 -0.080439460 H13 H 0.115667480 0.191108860 0.031737370 H14 H 0.064144840 0.290307230 -0.411443620 O1 O 0.070766040 0.652074440 -0.063518430 O2 O 0.214986890 0.165096990 0.083813440 O3 O 0.147313460 0.295394630 -0.498276900 N1 N 0.136364470 0.583554800 -0.094281000 N2 N 0.239072130 0.236753630 0.010655230 N3 N 0.190883810 0.329525380 -0.403883510 N4 N 0.047536460 0.558688200 -0.087893100 N5 N 0.150244020 0.211887240 0.017043500 N6 N 0.102055630 0.304658980 -0.397495430 #END data_T2_01564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2516 _cell_length_b 13.8124 _cell_length_c 9.7664 _cell_angle_alpha 90.0 _cell_angle_beta 116.0423 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729165630 0.166844080 0.230085080 C2 C 0.786079720 0.134187620 0.184369690 C3 C 0.848669320 0.182362390 0.217857560 C4 C 0.893780310 0.140654050 0.165912630 C5 C 0.984666430 0.102930500 0.107313630 C6 C 0.661572740 0.174122760 0.082065490 C7 C 0.619448170 0.255891000 0.029495260 C8 C 0.559819140 0.247777480 -0.108516110 C9 C 0.457403910 0.272049610 -0.325933940 C10 C 0.718566060 0.082845870 0.319908110 C11 C 0.724392320 0.087855730 0.467347030 C12 C 0.712732010 0.002964830 0.529397080 C13 C 0.698851430 -0.114464000 0.681213110 C14 C 0.698047020 0.006911540 0.078106130 C15 C 0.769147960 0.047168130 0.101677900 C16 C 0.814228000 0.005353170 0.049651360 C17 C 0.876809220 0.053432220 0.083028660 C18 C 0.644640850 0.087102790 -0.000627040 C19 C 0.585006630 0.078879920 -0.138712700 C20 C 0.542847940 0.160555630 -0.191400670 C21 C 0.701634230 -0.004174250 0.237215730 C22 C 0.689950860 -0.089154250 0.299139740 C23 C 0.695760950 -0.084256830 0.446513360 H1 H 0.742318980 0.234436440 0.294313830 H2 H 0.861745210 0.249563430 0.281733860 H3 H 0.632526730 0.323094440 0.093365240 H4 H 0.737473760 0.155062180 0.531209300 H5 H 0.986373940 0.228062540 0.231468010 H6 H 0.503660160 0.382888440 -0.165162900 H7 H 0.724721520 0.029035010 0.756879850 H8 H 0.684897140 -0.060679660 0.013874290 H9 H 0.801151260 -0.061857640 -0.014199400 H10 H 0.571932470 0.011671490 -0.202569710 H11 H 0.676879190 -0.156359660 0.235274550 H12 H 0.937150930 -0.024916320 -0.008929650 H13 H 0.454435880 0.129909110 -0.405559800 H14 H 0.675496950 -0.223943550 0.516480760 O1 O 1.039542800 0.106181510 0.097839230 O2 O 0.405525930 0.309531330 -0.423099750 O3 O 0.695884130 -0.155232850 0.787945950 N1 N 0.958982740 0.168742330 0.178785010 N2 N 0.507464340 0.313568380 -0.192229100 N3 N 0.714219280 -0.017412090 0.670213870 N4 N 0.932472520 0.032494820 0.049313650 N5 N 0.480954280 0.177321040 -0.321701140 N6 N 0.687709280 -0.153659720 0.540742120 #END data_T2_01565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 8.1242 _cell_length_b 17.1498 _cell_length_c 38.6451 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.528059750 0.446365620 0.093674120 C2 C 0.531752710 0.535271570 0.096760950 C3 C 0.396725290 0.584815480 0.093965460 C4 C 0.425804510 0.664339030 0.097585530 C5 C 0.407825890 0.798025980 0.101458420 C6 C 0.649355970 0.425408360 0.064862830 C7 C 0.613235530 0.382559360 0.035235710 C8 C 0.741249110 0.369663480 0.012021210 C9 C 0.905854580 0.332780320 -0.033625720 C10 C 0.602755000 0.414868840 0.127212840 C11 C 0.527424340 0.363183760 0.150019090 C12 C 0.616210900 0.341455390 0.179251690 C13 C 0.708416070 0.288275010 0.230401520 C14 C 0.820063980 0.499675180 0.105094270 C15 C 0.690632610 0.564277220 0.102974680 C16 C 0.719908030 0.643817010 0.106605010 C17 C 0.585053740 0.693412150 0.103813720 C18 C 0.808236890 0.454414240 0.071076550 C19 C 0.936421530 0.441561690 0.047875400 C20 C 0.900498730 0.398736700 0.018249310 C21 C 0.761635970 0.443874770 0.133426600 C22 C 0.850608640 0.422185690 0.162658630 C23 C 0.775459810 0.370528400 0.185479880 H1 H 0.404649160 0.423838130 0.088847350 H2 H 0.274022110 0.562409350 0.089169690 H3 H 0.490529510 0.360158300 0.030438490 H4 H 0.404715120 0.340788440 0.145220060 H5 H 0.199378460 0.728400850 0.092251670 H6 H 0.655328700 0.302460490 -0.031416320 H7 H 0.474558280 0.261734490 0.210301390 H8 H 0.943471070 0.522207630 0.109920440 H9 H 0.842613010 0.666214020 0.111407140 H10 H 1.059123760 0.463963630 0.052676090 H11 H 0.973308230 0.444593110 0.167457430 H12 H 0.661266250 0.812724930 0.110315930 H13 H 1.117217970 0.386782890 -0.013351900 H14 H 0.936447830 0.346057300 0.228365280 O1 O 0.353926230 0.863824760 0.101877560 O2 O 0.952791430 0.304372380 -0.060549990 O3 O 0.715352660 0.250890320 0.256931510 N1 N 0.321692270 0.728625600 0.096299810 N2 N 0.748176330 0.330216580 -0.019379970 N3 N 0.579107340 0.292103300 0.206712480 N4 N 0.570452370 0.774040090 0.106028760 N5 N 0.996936350 0.375631500 -0.009651160 N6 N 0.827867530 0.337518230 0.216441410 #END data_T2_01566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.4967 _cell_length_b 13.5024 _cell_length_c 13.4789 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067829320 0.725418690 0.152203370 C2 C 0.080449400 0.616255720 0.133458170 C3 C 0.046206390 0.537079960 0.146699140 C4 C 0.065253460 0.442887800 0.125450230 C5 C 0.077143450 0.275592850 0.101311100 C6 C 0.108792920 0.762328460 0.226421190 C7 C 0.098389090 0.805996780 0.317858680 C8 C 0.141280810 0.834684660 0.374815300 C9 C 0.197174200 0.894177870 0.494996020 C10 C 0.079083360 0.779435030 0.054744410 C11 C 0.043692430 0.837452840 0.001808620 C12 C 0.061589300 0.880485790 -0.085645930 C13 C 0.071351750 0.966448970 -0.231991820 C14 C 0.162645570 0.698743250 0.090824340 C15 C 0.132039030 0.601741780 0.100061720 C16 C 0.151146530 0.507556400 0.078766340 C17 C 0.116963010 0.428340090 0.091976080 C18 C 0.160382900 0.747814360 0.193024660 C19 C 0.203330330 0.776472720 0.249925140 C20 C 0.192990520 0.820136850 0.341341380 C21 C 0.130673330 0.764920880 0.021347710 C22 C 0.148633110 0.807929010 -0.066124330 C23 C 0.113298730 0.865938160 -0.119120040 H1 H 0.027757300 0.736688990 0.178144530 H2 H 0.006362280 0.548295800 0.172483010 H3 H 0.058545110 0.817205760 0.343646320 H4 H 0.003848640 0.848654010 0.027601000 H5 H 0.005372670 0.333573580 0.151560720 H6 H 0.115260920 0.899898910 0.511975380 H7 H 0.000068080 0.966038170 -0.153585010 H8 H 0.202717310 0.687466260 0.064884610 H9 H 0.190988560 0.496353100 0.052965340 H10 H 0.243172480 0.765262700 0.224127880 H11 H 0.188475640 0.796711580 -0.091916600 H12 H 0.155351510 0.291379010 0.054472190 H13 H 0.265239960 0.857706640 0.414886440 H14 H 0.150047360 0.923845350 -0.250672470 O1 O 0.069431630 0.187223970 0.097223160 O2 O 0.213762480 0.931065530 0.570598270 O3 O 0.062462510 1.017923210 -0.303575110 N1 N 0.042227240 0.349665070 0.130347590 N2 N 0.145015380 0.879384810 0.467480800 N3 N 0.037271090 0.941275400 -0.155055100 N4 N 0.123001700 0.326940410 0.078058260 N5 N 0.225789900 0.856659600 0.415191840 N6 N 0.118045640 0.918550220 -0.207344420 #END data_T2_01567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2256 _cell_length_b 41.4735 _cell_length_c 25.8103 _cell_angle_alpha 90.0 _cell_angle_beta 110.3372 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409012160 0.669866090 0.566239620 C2 C 0.426243140 0.634691830 0.552970510 C3 C 0.365676530 0.608291800 0.562608250 C4 C 0.394263970 0.578108600 0.547521590 C5 C 0.408116840 0.524050830 0.530482730 C6 C 0.528523320 0.681937040 0.603768910 C7 C 0.553986450 0.695269170 0.656135920 C8 C 0.668618680 0.704829810 0.683783540 C9 C 0.841258860 0.724123610 0.745606440 C10 C 0.380731090 0.688377510 0.511885330 C11 C 0.281902330 0.707113900 0.486981670 C12 C 0.272207780 0.722077550 0.437338310 C13 C 0.215388960 0.751341430 0.356512230 C14 C 0.567632040 0.663148790 0.522242250 C15 C 0.512548360 0.631036990 0.529031470 C16 C 0.541232820 0.600857310 0.513913050 C17 C 0.480769780 0.574445260 0.523526870 C18 C 0.614829210 0.678282170 0.579829790 C19 C 0.729544540 0.687834520 0.607440210 C20 C 0.755124940 0.701166450 0.659788920 C21 C 0.467036900 0.684722620 0.487946110 C22 C 0.457459630 0.699679310 0.438286340 C23 C 0.358713380 0.718414240 0.413343620 H1 H 0.341975310 0.672703880 0.584834460 H2 H 0.299015800 0.611116660 0.581092070 H3 H 0.487328030 0.698091770 0.674621730 H4 H 0.215246840 0.709933920 0.505469950 H5 H 0.289441470 0.541401110 0.566441550 H6 H 0.685981050 0.724571270 0.763385310 H7 H 0.112991180 0.749481060 0.407167760 H8 H 0.634669160 0.660308810 0.503648120 H9 H 0.607880380 0.598036620 0.495420150 H10 H 0.796194410 0.685011640 0.588949260 H11 H 0.524112870 0.696853980 0.419798000 H12 H 0.540343820 0.530775850 0.496847130 H13 H 0.936883530 0.713946770 0.693790670 H14 H 0.363894960 0.738856370 0.337573910 O1 O 0.391881020 0.495209870 0.527698500 O2 O 0.912706210 0.735795280 0.786368100 O3 O 0.160116570 0.768508770 0.318497780 N1 N 0.352066050 0.547378710 0.551194490 N2 N 0.722987490 0.718709230 0.735416240 N3 N 0.187041660 0.742017510 0.402226200 N4 N 0.487195060 0.541656300 0.513712790 N5 N 0.858116810 0.712986630 0.697934720 N6 N 0.322170850 0.736294930 0.364744480 #END data_T2_01568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.0691 _cell_length_b 11.7462 _cell_length_c 19.853 _cell_angle_alpha 90.0 _cell_angle_beta 145.5917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124673920 0.661897310 0.352206190 C2 C 0.127977410 0.734607150 0.419124720 C3 C 0.115353560 0.852221740 0.410576750 C4 C 0.120999130 0.902755670 0.479030600 C5 C 0.123464730 1.025318620 0.571772620 C6 C 0.230901410 0.596883620 0.447501120 C7 C 0.304853020 0.598676540 0.462832080 C8 C 0.397084710 0.533352970 0.555160860 C9 C 0.559333990 0.442089700 0.691948840 C10 C 0.037346660 0.572549030 0.283649140 C11 C -0.051472740 0.553912500 0.161201880 C12 C -0.122055220 0.468162790 0.115718560 C13 C -0.260296990 0.339205810 -0.001838330 C14 C 0.157163690 0.542503730 0.489181500 C15 C 0.145655060 0.669644800 0.493653000 C16 C 0.151312280 0.720079910 0.562177310 C17 C 0.138717810 0.837642320 0.553732120 C18 C 0.248579320 0.531920930 0.522030040 C19 C 0.340812070 0.466533520 0.614434300 C20 C 0.414803760 0.468239560 0.629862830 C21 C 0.055024410 0.507586300 0.358177980 C22 C -0.015513660 0.421770160 0.312803410 C23 C -0.104336620 0.403049530 0.190419840 H1 H 0.110943770 0.712359620 0.294318810 H2 H 0.101691340 0.902385920 0.353007590 H3 H 0.291195110 0.648847570 0.405269030 H4 H -0.065125270 0.604091390 0.103646140 H5 H 0.099241790 1.083992430 0.450672190 H6 H 0.498275560 0.550035790 0.560685710 H7 H -0.252099600 0.455869520 -0.074469320 H8 H 0.170895520 0.492047990 0.547072800 H9 H 0.164955070 0.669902760 0.619725930 H10 H 0.354459170 0.416363070 0.671988940 H11 H -0.001860830 0.371607080 0.370365580 H12 H 0.150633400 0.895137330 0.667337330 H13 H 0.549666750 0.361178330 0.777349730 H14 H -0.200706710 0.267012600 0.142196330 O1 O 0.119933630 1.110980710 0.602361320 O2 O 0.644031600 0.409653210 0.746847550 O3 O -0.341540840 0.285983590 -0.087385730 N1 N 0.112121350 1.015385260 0.491712660 N2 N 0.485379360 0.515942540 0.594628810 N3 N -0.216488960 0.427837600 0.000522180 N4 N 0.139799310 0.913672920 0.608402360 N5 N 0.513057770 0.414230710 0.711319130 N6 N -0.188810840 0.326125610 0.117212310 #END data_T2_01569 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 22.2013 _cell_length_b 12.3449 _cell_length_c 13.1495 _cell_angle_alpha 90.0 _cell_angle_beta 100.1363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181175810 0.617529540 0.543657230 C2 C 0.159748680 0.703638280 0.461597960 C3 C 0.134611830 0.803843600 0.478769990 C4 C 0.117943320 0.871057510 0.393543470 C5 C 0.083468740 1.009509570 0.280949150 C6 C 0.145906850 0.514213890 0.506927280 C7 C 0.109119880 0.455108130 0.562218190 C8 C 0.080805620 0.362971060 0.515121960 C9 C 0.024847280 0.207334850 0.472905860 C10 C 0.248197000 0.594575740 0.537872850 C11 C 0.297422160 0.603084910 0.619172620 C12 C 0.355140470 0.578588810 0.598089710 C13 C 0.457963200 0.547796280 0.603881500 C14 C 0.196261950 0.558798220 0.361485280 C15 C 0.167957140 0.671682360 0.362478100 C16 C 0.151308850 0.738841220 0.277146880 C17 C 0.126170890 0.839027370 0.294193160 C18 C 0.154115270 0.482257770 0.407806730 C19 C 0.125817030 0.390105280 0.360592880 C20 C 0.089033020 0.330940720 0.415771390 C21 C 0.256405500 0.562619670 0.438752240 C22 C 0.314119120 0.538082240 0.417548440 C23 C 0.363368070 0.546558700 0.498739650 H1 H 0.174798670 0.642353800 0.620646470 H2 H 0.128278950 0.828521990 0.555324950 H3 H 0.102783020 0.479790850 0.638769860 H4 H 0.291080530 0.627772360 0.695720570 H5 H 0.080431870 1.020356890 0.439529850 H6 H 0.026769020 0.285958060 0.615271150 H7 H 0.423281670 0.597675490 0.735169580 H8 H 0.202636500 0.533979470 0.284493160 H9 H 0.157654820 0.714160670 0.200599350 H10 H 0.132159080 0.365428930 0.284042150 H11 H 0.320456340 0.513410020 0.340993960 H12 H 0.104295030 0.927456480 0.151373220 H13 H 0.050633010 0.193055630 0.327115360 H14 H 0.447144680 0.504772720 0.447013300 O1 O 0.062159140 1.094811510 0.246203070 O2 O -0.008317360 0.130220280 0.477032590 O3 O 0.512474800 0.539653980 0.634507310 N1 N 0.092169950 0.973998020 0.383203970 N2 N 0.041967330 0.287060210 0.547583680 N3 N 0.412855020 0.578601870 0.659742280 N4 N 0.105022110 0.923964330 0.228010850 N5 N 0.054819130 0.237026780 0.392390220 N6 N 0.425707010 0.528568530 0.504548720 #END data_T2_01570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.9221 _cell_length_b 14.2238 _cell_length_c 20.8552 _cell_angle_alpha 90.0 _cell_angle_beta 84.3285 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288891290 0.479258680 0.204573330 C2 C 0.353946060 0.553449630 0.191587970 C3 C 0.427219840 0.540020000 0.156229020 C4 C 0.478438660 0.616691940 0.149887940 C5 C 0.582609590 0.718857300 0.125525480 C6 C 0.271550680 0.473364000 0.277850970 C7 C 0.275536080 0.392578770 0.315047130 C8 C 0.257442210 0.401880910 0.381275010 C9 C 0.233685420 0.379711640 0.490835130 C10 C 0.214312010 0.520585530 0.179581830 C11 C 0.170188440 0.479524900 0.134130140 C12 C 0.103979170 0.528564290 0.117686270 C13 C -0.008575980 0.579736600 0.074665630 C14 C 0.249616060 0.639559610 0.256203750 C15 C 0.332576210 0.640669480 0.219680130 C16 C 0.383750940 0.717436890 0.213372200 C17 C 0.457019140 0.704114590 0.178045390 C18 C 0.250180790 0.560584400 0.305943390 C19 C 0.232066860 0.569997590 0.372190850 C20 C 0.236022780 0.489303670 0.409432680 C21 C 0.192942080 0.607806040 0.207674190 C22 C 0.126719460 0.656942640 0.191273680 C23 C 0.082559650 0.615986750 0.145843630 H1 H 0.305492750 0.411512210 0.182752640 H2 H 0.443716910 0.472659680 0.134529560 H3 H 0.292039150 0.325219680 0.293348450 H4 H 0.186698460 0.412167030 0.112432570 H5 H 0.587192980 0.578603670 0.093551330 H6 H 0.267744050 0.268113200 0.427992250 H7 H 0.045971110 0.451245910 0.046982080 H8 H 0.233019840 0.707307990 0.278023860 H9 H 0.367240240 0.784798120 0.235064160 H10 H 0.215562030 0.637360020 0.393883610 H11 H 0.110221340 0.724306180 0.212967850 H12 H 0.525067850 0.832165150 0.175219470 H13 H 0.205617100 0.521674090 0.509660710 H14 H -0.016155060 0.704806590 0.128651340 O1 O 0.646050400 0.751137680 0.104296880 O2 O 0.226466030 0.343327090 0.543561870 O3 O -0.064810360 0.583864950 0.043125280 N1 N 0.554316740 0.627672250 0.118592660 N2 N 0.255519840 0.337246500 0.431425100 N3 N 0.048063620 0.508531260 0.075050590 N4 N 0.520857700 0.764233450 0.162576840 N5 N 0.222061270 0.473807830 0.475409410 N6 N 0.014604920 0.645092800 0.119034770 #END data_T2_01571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2351 _cell_length_b 28.7572 _cell_length_c 11.9544 _cell_angle_alpha 90.0 _cell_angle_beta 52.4088 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.769606570 0.858212220 0.737167690 C2 C 0.656332380 0.888175850 0.755554590 C3 C 0.663355370 0.910493920 0.648021660 C4 C 0.548825010 0.936228240 0.686615810 C5 C 0.390523570 0.982242290 0.694047480 C6 C 0.800650550 0.879754600 0.832042590 C7 C 0.929052580 0.894996740 0.788837710 C8 C 0.935926630 0.913648080 0.891778370 C9 C 1.001681600 0.946583230 1.017961090 C10 C 0.703946970 0.810844720 0.801709780 C11 C 0.751003100 0.768147200 0.732982990 C12 C 0.676505850 0.728845990 0.810390470 C13 C 0.592077690 0.654824990 0.889447360 C14 C 0.553351540 0.864273040 0.997174970 C15 C 0.538667880 0.891473470 0.897024880 C16 C 0.424009960 0.917201810 0.935790960 C17 C 0.430886900 0.939533510 0.828414960 C18 C 0.682985340 0.883052320 0.973513800 C19 C 0.689704510 0.901704750 1.076609960 C20 C 0.817988420 0.916953490 1.033577850 C21 C 0.586281560 0.814142380 0.943181030 C22 C 0.511656550 0.774855230 1.020753700 C23 C 0.558568020 0.732151220 0.952189330 H1 H 0.861000130 0.855652050 0.627280500 H2 H 0.754227320 0.907942040 0.538763680 H3 H 1.019922800 0.892448280 0.679577880 H4 H 0.841871710 0.765602790 0.623721050 H5 H 0.584452690 0.967223700 0.503038420 H6 H 1.143971890 0.934573220 0.799584510 H7 H 0.768962680 0.667474800 0.681920230 H8 H 0.461954890 0.866835720 1.107059870 H9 H 0.333134810 0.919743620 1.045050110 H10 H 0.598827710 0.904249930 1.185867320 H11 H 0.420778390 0.777404470 1.130009380 H12 H 0.242383920 0.976810490 0.914313880 H13 H 0.801904100 0.944159200 1.210861000 H14 H 0.426895420 0.677061490 1.093196920 O1 O 0.335668700 1.006740030 0.658998500 O2 O 1.070562830 0.963850510 1.048495310 O3 O 0.578003860 0.613036450 0.893945250 N1 N 0.521559210 0.962272860 0.608166970 N2 N 1.044921790 0.931738280 0.885548570 N3 N 0.694170670 0.681898250 0.775500740 N4 N 0.337330440 0.967435950 0.829668650 N5 N 0.860692840 0.936901670 1.107050210 N6 N 0.509941400 0.687061510 0.997002550 #END data_T2_01572 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 16.7182 _cell_length_b 10.0562 _cell_length_c 20.3464 _cell_angle_alpha 90.0 _cell_angle_beta 62.1665 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324802620 0.621270600 0.338200240 C2 C 0.344243100 0.652608690 0.258541730 C3 C 0.415741990 0.728998830 0.207563660 C4 C 0.421735770 0.745916550 0.137542370 C5 C 0.461389470 0.803132890 0.016624830 C6 C 0.228288680 0.669210650 0.388379310 C7 C 0.202262790 0.759581070 0.446597250 C8 C 0.110709880 0.790467340 0.485799500 C9 C -0.029657180 0.873446340 0.566460090 C10 C 0.322173440 0.469587180 0.344525480 C11 C 0.375115620 0.392103560 0.365839240 C12 C 0.362555770 0.255096830 0.368121990 C13 C 0.367980970 0.028214010 0.380639940 C14 C 0.208244130 0.515415620 0.304342370 C15 C 0.280823470 0.595012720 0.240119750 C16 C 0.286738110 0.611841120 0.170090720 C17 C 0.358168730 0.688186630 0.119077530 C18 C 0.164868590 0.611614510 0.369957210 C19 C 0.073257660 0.642422220 0.409123780 C20 C 0.047142570 0.732737670 0.467334660 C21 C 0.258753400 0.411990840 0.326103290 C22 C 0.246111050 0.274945560 0.328366080 C23 C 0.298988870 0.197366940 0.349657210 H1 H 0.374064340 0.666010590 0.352507360 H2 H 0.464723740 0.773467440 0.221792900 H3 H 0.251245200 0.804057880 0.460823020 H4 H 0.424098570 0.436590220 0.380061190 H5 H 0.537109420 0.867011090 0.069144880 H6 H 0.087554060 0.931372450 0.572525150 H7 H 0.451603850 0.157573550 0.402388800 H8 H 0.158984370 0.470681130 0.290031150 H9 H 0.237761170 0.567346210 0.155864520 H10 H 0.024281340 0.597935390 0.394894210 H11 H 0.197134850 0.230468590 0.314133060 H12 H 0.352739070 0.699571070 0.015589160 H13 H -0.096817130 0.763930580 0.518970850 H14 H 0.267231950 -0.009866410 0.348834600 O1 O 0.500839530 0.850669490 -0.045051440 O2 O -0.089622940 0.935191220 0.616110710 O3 O 0.388539830 -0.081139610 0.392638520 N1 N 0.483047870 0.814478450 0.074811470 N2 N 0.062541670 0.874695860 0.545659480 N3 N 0.403046700 0.150902630 0.386539730 N4 N 0.383751070 0.724299620 0.045967900 N5 N -0.036755170 0.784517720 0.516815670 N6 N 0.303749930 0.060724060 0.357695830 #END data_T2_01573 loop_ _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 23.2991 _cell_length_b 12.7245 _cell_length_c 19.4923 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.994177770 0.522920070 0.751648360 C2 C 1.042273100 0.464937230 0.789342930 C3 C 1.057172860 0.477941140 0.857963830 C4 C 1.102421570 0.417531880 0.882730610 C5 C 1.172693170 0.338106350 0.947587100 C6 C 1.022338240 0.576583220 0.690017070 C7 C 1.020479050 0.683492910 0.675103150 C8 C 1.048959580 0.717004690 0.616313010 C9 C 1.088276870 0.810907440 0.526961750 C10 C 0.954828000 0.437906360 0.722214390 C11 C 0.896208880 0.428185600 0.734395980 C12 C 0.867917240 0.345034730 0.702713370 C13 C 0.802457330 0.223622410 0.663394580 C14 C 1.048155440 0.392299700 0.673602800 C15 C 1.071642310 0.393866560 0.746878180 C16 C 1.116913850 0.333373880 0.771584980 C17 C 1.131859060 0.346295910 0.840167160 C18 C 1.051707720 0.505512180 0.647552040 C19 C 1.080220730 0.538924040 0.588723510 C20 C 1.078397270 0.645768810 0.573749440 C21 C 0.984197470 0.366835150 0.679749380 C22 C 0.955950280 0.283617730 0.648016760 C23 C 0.897354620 0.273798900 0.660149990 H1 H 0.971366890 0.578123530 0.784634130 H2 H 1.034485320 0.532824150 0.890758260 H3 H 0.997795350 0.738377420 0.707900300 H4 H 0.873529700 0.483072240 0.767196180 H5 H 1.117198030 0.451509630 0.989458830 H6 H 1.039909580 0.884358360 0.604371630 H7 H 0.778249850 0.346690460 0.729289650 H8 H 1.070969270 0.337095840 0.640620210 H9 H 1.139590700 0.278479600 0.738788040 H10 H 1.102901360 0.484031290 0.555929200 H11 H 0.978635420 0.228727340 0.615225110 H12 H 1.202578920 0.244896290 0.866007520 H13 H 1.125289540 0.677745180 0.480919120 H14 H 0.863630560 0.140078320 0.605837030 O1 O 1.203371220 0.313914120 0.995155460 O2 O 1.101852060 0.882430030 0.489364550 O3 O 0.758182170 0.176232920 0.653443420 N1 N 1.127927830 0.410904590 0.947076690 N2 N 1.055640370 0.815787410 0.586876770 N3 N 0.810885560 0.312882870 0.703705520 N4 N 1.173911530 0.299628270 0.880589150 N5 N 1.101624420 0.704511250 0.520389390 N6 N 0.856869530 0.201606370 0.637218130 #END data_T2_01574 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 16.3332 _cell_length_b 16.3332 _cell_length_c 16.3332 _cell_angle_alpha 110.0192 _cell_angle_beta 110.0192 _cell_angle_gamma 110.0192 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107627770 0.381037930 0.838194020 C2 C 0.139189120 0.440792120 0.949909130 C3 C 0.118108290 0.515294200 0.991110690 C4 C 0.153587660 0.560973730 1.094992380 C5 C 0.194394060 0.657884550 1.259361690 C6 C 0.206119770 0.399089130 0.838671810 C7 C 0.241341240 0.438531370 0.786327190 C8 C 0.333128100 0.449130990 0.796634450 C9 C 0.477838520 0.481286830 0.788298750 C10 C 0.046367950 0.268123990 0.802233850 C11 C -0.052750380 0.197456140 0.719277380 C12 C -0.095338330 0.097922830 0.698971170 C13 C -0.198630300 -0.073179800 0.634139750 C14 C 0.208243730 0.329716060 0.949679160 C15 C 0.193934290 0.412867660 1.010568130 C16 C 0.229467320 0.458492330 1.114499430 C17 C 0.208460060 0.532984360 1.155792450 C18 C 0.260865430 0.371164650 0.899331300 C19 C 0.352701430 0.381729040 0.909717400 C20 C 0.388000890 0.421141790 0.857434730 C21 C 0.101113500 0.240199410 0.862893380 C22 C 0.058609360 0.140654220 0.842666850 C23 C -0.040466100 0.069933430 0.759771050 H1 H 0.065105900 0.402730940 0.791080430 H2 H 0.075819510 0.536849840 0.944256550 H3 H 0.199056780 0.460094600 0.739479330 H4 H -0.095029570 0.219028310 0.672436670 H5 H 0.111735390 0.672911490 1.140310260 H6 H 0.371223810 0.511225800 0.709042530 H7 H -0.248082860 0.003627570 0.567930710 H8 H 0.250767750 0.308028880 0.996798580 H9 H 0.271738790 0.436915770 1.161340790 H10 H 0.394977190 0.360159920 0.956564890 H11 H 0.100890700 0.119093910 0.889521290 H12 H 0.270887950 0.591731100 1.316655500 H13 H 0.530375830 0.430043450 0.885385870 H14 H -0.088929360 -0.077553380 0.744274740 O1 O 0.201777330 0.719130010 1.333343930 O2 O 0.542591720 0.506754830 0.766892610 O3 O -0.270828840 -0.159935870 0.581560940 N1 N 0.146288820 0.636277030 1.159372760 N2 N 0.389018270 0.485052350 0.755982850 N3 N -0.190257450 0.010247860 0.623970370 N4 N 0.232003870 0.592555290 1.254347280 N5 N 0.474733780 0.441331250 0.850957920 N6 N -0.104542130 -0.033473520 0.718945440 #END data_T2_01575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0668 _cell_length_b 15.0873 _cell_length_c 37.2409 _cell_angle_alpha 90.0 _cell_angle_beta 46.4555 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490956910 0.630456310 0.938941580 C2 C 0.595836620 0.623184570 0.900751990 C3 C 0.650303180 0.617381820 0.911169830 C4 C 0.744863190 0.611181600 0.871048120 C5 C 0.901886890 0.599930460 0.819063040 C6 C 0.468871680 0.714660440 0.925948450 C7 C 0.416563090 0.785802560 0.957556070 C8 C 0.404317380 0.856557160 0.938629570 C9 C 0.364219390 0.987317760 0.925763550 C10 C 0.456916160 0.553020520 0.928637680 C11 C 0.394584900 0.488229230 0.962500330 C12 C 0.372320710 0.423014220 0.945828440 C13 C 0.313737240 0.302828020 0.937122480 C14 C 0.562256450 0.629737370 0.849027260 C15 C 0.634630610 0.622793340 0.851829560 C16 C 0.729215540 0.616586040 0.811655020 C17 C 0.783747400 0.610789410 0.822011940 C18 C 0.507665980 0.714269340 0.877025690 C19 C 0.495476460 0.785006740 0.858040210 C20 C 0.443201710 0.856165260 0.889593270 C21 C 0.495710520 0.552629290 0.879714870 C22 C 0.473497760 0.487433600 0.862985020 C23 C 0.411204770 0.422622010 0.896792390 H1 H 0.460826780 0.630760770 0.976941180 H2 H 0.620336710 0.617676130 0.948954170 H3 H 0.386602450 0.786100250 0.995339260 H4 H 0.364630890 0.488531150 1.000282200 H5 H 0.813785420 0.603046520 0.896506430 H6 H 0.321541630 0.957696170 0.994192610 H7 H 0.275346740 0.331042390 1.004587350 H8 H 0.592392300 0.629434090 0.811026520 H9 H 0.759171500 0.616275900 0.773872820 H10 H 0.525438120 0.784699950 0.820256850 H11 H 0.503465750 0.487131360 0.825200360 H12 H 0.926565710 0.601909170 0.754281420 H13 H 0.434320000 0.956558540 0.851967940 H14 H 0.388125600 0.329906170 0.862362540 O1 O 0.977863970 0.593825280 0.803894820 O2 O 0.331325250 1.059629060 0.932200940 O3 O 0.270661510 0.236556770 0.945851820 N1 N 0.817600770 0.604560700 0.868126110 N2 N 0.357173950 0.936300750 0.959498120 N3 N 0.313942210 0.350157010 0.969225570 N4 N 0.878340980 0.603948040 0.791527670 N5 N 0.417914660 0.935688450 0.882899570 N6 N 0.374682930 0.349544420 0.892626930 #END data_T2_01576 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 12.8186 _cell_length_b 24.7336 _cell_length_c 7.2703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222320340 0.434748960 0.705813410 C2 C 0.155211040 0.385516630 0.752884630 C3 C 0.081332800 0.361626390 0.638546540 C4 C 0.028186520 0.316912750 0.707069990 C5 C -0.078973360 0.243484490 0.753713470 C6 C 0.201312850 0.476513710 0.856511360 C7 C 0.166193530 0.529156470 0.829333290 C8 C 0.151827410 0.560992850 0.985035250 C9 C 0.116252170 0.628839390 1.192558390 C10 C 0.335703410 0.416884720 0.730526390 C11 C 0.413573330 0.419368110 0.597392880 C12 C 0.512219760 0.401028890 0.647107840 C13 C 0.685217410 0.376268780 0.659019870 C14 C 0.259249090 0.397710070 1.031165730 C15 C 0.175304190 0.365363790 0.929909160 C16 C 0.122204730 0.320632720 0.998637970 C17 C 0.048326390 0.296713030 0.884506000 C18 C 0.221405980 0.456360760 1.033537110 C19 C 0.207065750 0.488162280 1.189428430 C20 C 0.171967090 0.540793170 1.162471870 C21 C 0.355796640 0.396731690 0.907552160 C22 C 0.454445230 0.378374260 0.957486180 C23 C 0.532359670 0.380829210 0.824543460 H1 H 0.206710100 0.450401570 0.568310610 H2 H 0.065825740 0.377189840 0.501824070 H3 H 0.150678550 0.544718770 0.692612110 H4 H 0.398049020 0.434929280 0.460673350 H5 H -0.081159180 0.287374590 0.506092190 H6 H 0.097580750 0.640169580 0.907854070 H7 H 0.618451500 0.408930590 0.419392010 H8 H 0.274853200 0.382055480 1.168668080 H9 H 0.137733500 0.305067420 1.135350350 H10 H 0.222586750 0.472595890 1.326142120 H11 H 0.469957020 0.362806980 1.094202090 H12 H -0.022745600 0.228787080 1.020729290 H13 H 0.155996390 0.581582770 1.422491680 H14 H 0.676865680 0.350344150 0.934030760 O1 O -0.143711300 0.208512360 0.730478500 O2 O 0.091064020 0.671887080 1.258164530 O3 O 0.775186900 0.368164030 0.616595810 N1 N -0.048756510 0.284075320 0.631610600 N2 N 0.118419840 0.614072330 1.007415150 N3 N 0.605639940 0.397791700 0.550535070 N4 N -0.017296340 0.252521710 0.908779900 N5 N 0.149879340 0.582518650 1.284584760 N6 N 0.637099720 0.366237910 0.827704720 #END data_T2_01577 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 12.2522 _cell_length_b 7.1982 _cell_length_c 42.2988 _cell_angle_alpha 90.0 _cell_angle_beta 52.4586 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636495270 0.344526300 0.313958120 C2 C 0.735136130 0.201853100 0.282228170 C3 C 0.863818530 0.239724040 0.246570390 C4 C 0.938203790 0.090021310 0.221574390 C5 C 1.099191810 -0.104376450 0.170780250 C6 C 0.500956460 0.324635840 0.319788770 C7 C 0.432686740 0.465770270 0.315716040 C8 C 0.310070820 0.419353850 0.322316670 C9 C 0.107486750 0.415580400 0.329839880 C10 C 0.607306470 0.278879790 0.352845340 C11 C 0.628513730 0.381511300 0.376558880 C12 C 0.595408470 0.296578200 0.410950090 C13 C 0.558031890 0.221713940 0.469761910 C14 C 0.539850090 0.010811450 0.332945100 C15 C 0.682551210 0.020278620 0.292559080 C16 C 0.756854080 -0.129622790 0.267584740 C17 C 0.885496710 -0.091975340 0.231929320 C18 C 0.448371180 0.143060190 0.330119700 C19 C 0.325721420 0.096419390 0.336730540 C20 C 0.257363470 0.237356870 0.332671550 C21 C 0.554721290 0.097303910 0.363176280 C22 C 0.521548780 0.012162590 0.397573250 C23 C 0.542701470 0.114581970 0.421305020 H1 H 0.677343470 0.485561170 0.305932360 H2 H 0.904429000 0.379956950 0.238595430 H3 H 0.473302250 0.606000090 0.307738030 H4 H 0.669134730 0.521737850 0.368577340 H5 H 1.132447760 0.183388320 0.168664630 H6 H 0.224532470 0.659414450 0.314288160 H7 H 0.637036910 0.481912640 0.442378370 H8 H 0.499008460 -0.130227160 0.340968240 H9 H 0.716241900 -0.269853420 0.275566860 H10 H 0.285114110 -0.043814250 0.344709670 H11 H 0.480946190 -0.128074200 0.405548980 H12 H 0.979575820 -0.344476500 0.198698030 H13 H 0.071658060 0.131550740 0.344322460 H14 H 0.484162010 -0.045951060 0.472412250 O1 O 1.202648110 -0.161477250 0.139870940 O2 O 0.010153310 0.463756270 0.331142550 O3 O 0.551967170 0.230611050 0.499376920 N1 N 1.066948280 0.078287850 0.184628470 N2 N 0.217707040 0.523549720 0.320837040 N3 N 0.603515210 0.357539480 0.440656560 N4 N 0.984615550 -0.206005510 0.200803710 N5 N 0.135374620 0.239256000 0.337012040 N6 N 0.521182850 0.073245430 0.456831640 #END data_T2_01578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.2191 _cell_length_b 12.3761 _cell_length_c 15.5355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651236970 0.360405150 0.876985480 C2 C 0.619014930 0.391888390 0.800311300 C3 C 0.597194000 0.492223560 0.787074070 C4 C 0.569109970 0.504822930 0.712931370 C5 C 0.520001650 0.566379230 0.602689730 C6 C 0.627085260 0.261020570 0.917437740 C7 C 0.612044790 0.251292000 1.002709780 C8 C 0.590748430 0.153799340 1.027097610 C9 C 0.554174430 0.012178650 1.098696900 C10 C 0.700009310 0.321544400 0.839107870 C11 C 0.746283790 0.362736360 0.858489910 C12 C 0.786316110 0.316183730 0.816966820 C13 C 0.862929160 0.268581510 0.766917560 C14 C 0.640111760 0.204281820 0.768634080 C15 C 0.612961770 0.306941430 0.741357260 C16 C 0.584880960 0.319430300 0.667153560 C17 C 0.563042750 0.419678540 0.653840230 C18 C 0.621031990 0.176073050 0.858483360 C19 C 0.599731570 0.078497060 0.882787910 C20 C 0.584681050 0.068654680 0.968006460 C21 C 0.693956080 0.236596910 0.780153350 C22 C 0.733970590 0.189942250 0.738568840 C23 C 0.780248930 0.231039500 0.757875810 H1 H 0.655937440 0.426388890 0.922776390 H2 H 0.601874270 0.557828180 0.832603680 H3 H 0.616721490 0.316899380 1.048237990 H4 H 0.750956230 0.428346780 0.904016770 H5 H 0.539420540 0.665855570 0.706983330 H6 H 0.570710550 0.158479850 1.161081130 H7 H 0.853369050 0.393233430 0.857323550 H8 H 0.635408680 0.138301700 0.722840660 H9 H 0.580211270 0.253824890 0.621621350 H10 H 0.595058360 0.012894330 0.837254360 H11 H 0.729293120 0.124342060 0.693034210 H12 H 0.521822970 0.418902080 0.535594810 H13 H 0.553113820 -0.088475070 0.989693460 H14 H 0.835771560 0.146278190 0.685936330 O1 O 0.494557770 0.623882430 0.558126540 O2 O 0.535660650 -0.042526550 1.154556190 O3 O 0.906911800 0.265816130 0.755583160 N1 N 0.542799880 0.592077650 0.680461340 N2 N 0.572061600 0.117490950 1.105214980 N3 N 0.836456150 0.337052340 0.821106450 N4 N 0.533322420 0.459075240 0.588156230 N5 N 0.562583810 -0.015511330 1.012909760 N6 N 0.826978490 0.204050020 0.728801030 #END data_T2_01579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9398 _cell_length_b 26.4107 _cell_length_c 12.7916 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701227310 0.860001730 0.118925830 C2 C 0.744472770 0.810282110 0.148222820 C3 C 0.711629160 0.761921180 0.134330050 C4 C 0.761031250 0.721331670 0.166192540 C5 C 0.816293150 0.643023090 0.205042810 C6 C 0.697970720 0.891592100 0.219076350 C7 C 0.626013440 0.911612320 0.264786290 C8 C 0.636296820 0.939423260 0.356256400 C9 C 0.619365690 0.987353310 0.505100300 C10 C 0.761313880 0.887602240 0.045122660 C11 C 0.742628930 0.904248670 -0.055449580 C12 C 0.806198610 0.928680600 -0.110299510 C13 C 0.887613890 0.970371640 -0.231504160 C14 C 0.847563240 0.873849380 0.200315200 C15 C 0.824094300 0.817816730 0.192506800 C16 C 0.873589980 0.777247440 0.224409580 C17 C 0.840837920 0.728883770 0.210579400 C18 C 0.777592700 0.899126730 0.263360760 C19 C 0.787976000 0.926938640 0.354866780 C20 C 0.716103540 0.946975370 0.400643670 C21 C 0.840936000 0.895136840 0.089406940 C22 C 0.904590490 0.919574970 0.034630600 C23 C 0.886005130 0.936232720 -0.065912800 H1 H 0.639381820 0.854147640 0.084529770 H2 H 0.650139440 0.756104880 0.100119700 H3 H 0.564522860 0.905792810 0.230580750 H4 H 0.681137110 0.898425500 -0.089649280 H5 H 0.697017490 0.650990770 0.136832690 H6 H 0.516730940 0.966230270 0.411529780 H7 H 0.762315410 0.950670650 -0.262830710 H8 H 0.909408720 0.879700160 0.234713690 H9 H 0.935085180 0.783068870 0.258600950 H10 H 0.849470310 0.932756940 0.389062890 H11 H 0.966083550 0.925389860 0.068832850 H12 H 0.928489410 0.672894850 0.265572940 H13 H 0.748202940 0.988135520 0.540269380 H14 H 0.993786940 0.972575740 -0.134089500 O1 O 0.824774820 0.597693250 0.214241050 O2 O 0.587981780 1.011744550 0.575030280 O3 O 0.910542940 0.991301640 -0.310699840 N1 N 0.747945570 0.669291680 0.163838490 N2 N 0.579306760 0.964156140 0.420794730 N3 N 0.809013460 0.949616010 -0.209976550 N4 N 0.872610000 0.681088680 0.233174290 N5 N 0.703971150 0.975952920 0.490131020 N6 N 0.933678090 0.961412800 -0.140640500 #END data_T2_01580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2553 _cell_length_b 20.6114 _cell_length_c 13.7114 _cell_angle_alpha 90.0 _cell_angle_beta 55.5296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142462770 0.714161500 0.886646410 C2 C 0.259002700 0.759882260 0.871263290 C3 C 0.381534290 0.779796000 0.764027560 C4 C 0.474925970 0.821753590 0.768823700 C5 C 0.660037460 0.889558230 0.728758790 C6 C 0.132780250 0.658231360 0.964184720 C7 C 0.149172200 0.592649290 0.935095000 C8 C 0.136383790 0.549094010 1.018060940 C9 C 0.125518410 0.459085230 1.122262600 C10 C 0.000093000 0.751193440 0.960820600 C11 C -0.095053390 0.763800780 0.928881100 C12 C -0.219398710 0.798458140 1.008990610 C13 C -0.436147780 0.852801150 1.107917660 C14 C 0.090553620 0.753376490 1.086000680 C15 C 0.230758610 0.781219150 0.979732250 C16 C 0.324082380 0.823198130 0.984667730 C17 C 0.446616220 0.843140120 0.877544810 C18 C 0.104536150 0.679568320 1.072654350 C19 C 0.091719910 0.636051970 1.155737360 C20 C 0.108074240 0.570480430 1.126782280 C21 C -0.028151180 0.772530510 1.069290270 C22 C -0.152505280 0.807203060 1.149522280 C23 C -0.247708510 0.819844630 1.117711520 H1 H 0.164405830 0.697588920 0.802392010 H2 H 0.403333540 0.763320020 0.680259270 H3 H 0.170982630 0.576173430 0.851322960 H4 H -0.073229900 0.747324770 0.845104760 H5 H 0.655162560 0.845380170 0.592855200 H6 H 0.165794180 0.451280820 0.953113860 H7 H -0.348381430 0.811737710 0.939966450 H8 H 0.068619990 0.769950470 1.170251260 H9 H 0.302256080 0.839679790 1.068442050 H10 H 0.069904580 0.652533700 1.239508040 H11 H -0.174307960 0.823684380 1.233289070 H12 H 0.573053130 0.907409840 0.908190750 H13 H 0.083681500 0.513309960 1.268450900 H14 H -0.430492460 0.873766190 1.255303370 O1 O 0.770078700 0.921097160 0.676614030 O2 O 0.127308310 0.403473480 1.149795930 O3 O -0.548014620 0.876915890 1.132520120 N1 N 0.604053250 0.850478520 0.680846540 N2 N 0.146325620 0.481844150 1.017820450 N3 N -0.334645790 0.818990800 1.005538520 N4 N 0.559831070 0.883886010 0.850677680 N5 N 0.102104350 0.515251600 1.187651370 N6 N -0.378867360 0.852398440 1.175369620 #END data_T2_01581 loop_ _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 21.2675 _cell_length_b 11.0739 _cell_length_c 12.0113 _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 0.100569520 0.796005650 0.724623340 C2 C 0.028676860 0.796930460 0.720857750 C3 C -0.008858070 0.893213250 0.687252480 C4 C -0.073640140 0.876016970 0.689780410 C5 C -0.181311070 0.893836110 0.678691600 C6 C 0.118485370 0.763678840 0.844308930 C7 C 0.156478230 0.832004340 0.914542050 C8 C 0.167245190 0.786835500 1.020924400 C9 C 0.199007730 0.753024240 1.201489200 C10 C 0.121413240 0.689311140 0.652646920 C11 C 0.161846780 0.695113060 0.561695780 C12 C 0.175050400 0.587409030 0.506849840 C13 C 0.211306810 0.438184470 0.389849800 C14 C 0.052114810 0.594074970 0.788902770 C15 C 0.002312710 0.687059650 0.755832220 C16 C -0.062486420 0.669721520 0.758395180 C17 C -0.100065610 0.765890740 0.724836130 C18 C 0.092121030 0.653807410 0.879283770 C19 C 0.102849210 0.608510360 0.985685460 C20 C 0.140819640 0.676709160 1.055980510 C21 C 0.095048850 0.579439590 0.687621610 C22 C 0.108218110 0.471620380 0.632839020 C23 C 0.148625030 0.477282990 0.541905430 H1 H 0.121045770 0.881348860 0.697457550 H2 H 0.011506720 0.978061010 0.660232650 H3 H 0.176839130 0.916856820 0.887525620 H4 H 0.182203300 0.779971120 0.534683650 H5 H -0.121216940 1.036742550 0.634448630 H6 H 0.226971100 0.907822780 1.113066760 H7 H 0.238216070 0.619597390 0.370004460 H8 H 0.031634690 0.508735460 0.816069330 H9 H -0.082844540 0.584861220 0.785397260 H10 H 0.082487290 0.523654670 1.012690900 H11 H 0.087852020 0.386770060 0.659849210 H12 H -0.197861720 0.717331620 0.736124670 H13 H 0.150327620 0.588410450 1.214742730 H14 H 0.161572320 0.300185820 0.471682080 O1 O -0.233474000 0.934083890 0.662888290 O2 O 0.223853990 0.764748870 1.291516540 O3 O 0.238616430 0.386188300 0.315547350 N1 N -0.123655360 0.951284150 0.662516130 N2 N 0.202027430 0.830702900 1.110214470 N3 N 0.212561280 0.561096990 0.415189980 N4 N -0.164934030 0.779258080 0.717275920 N5 N 0.160748440 0.658677160 1.164974650 N6 N 0.171282290 0.389070960 0.469949890 #END data_T2_01582 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5935 _cell_length_b 21.0438 _cell_length_c 16.5006 _cell_angle_alpha 90.0 _cell_angle_beta 142.3873 _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 0.905407350 0.453563620 0.638293370 C2 C 0.872153050 0.457514690 0.709450330 C3 C 0.815494340 0.510980970 0.717245330 C4 C 0.792873130 0.504868310 0.786854580 C5 C 0.736294810 0.519604510 0.888365350 C6 C 1.093829110 0.431443030 0.742455160 C7 C 1.223624890 0.462986370 0.778025280 C8 C 1.387489480 0.434941180 0.875403490 C9 C 1.675058020 0.409197220 1.028143530 C10 C 0.791627290 0.399229360 0.538143340 C11 C 0.667270430 0.403692200 0.401914120 C12 C 0.576911690 0.348562180 0.327451170 C13 C 0.395281610 0.272831560 0.163042600 C14 C 0.965959360 0.347544900 0.748238710 C15 C 0.905099440 0.399829730 0.769271530 C16 C 0.882511610 0.393642170 0.838929790 C17 C 0.825896000 0.447049260 0.846814820 C18 C 1.126775930 0.373757750 0.802276950 C19 C 1.290642740 0.345646400 0.899711080 C20 C 1.420512930 0.377122070 0.935364220 C21 C 0.824573850 0.341544020 0.597965000 C22 C 0.734288300 0.286352880 0.523599440 C23 C 0.609934430 0.290743230 0.387411200 H1 H 0.879816500 0.498371050 0.591830120 H2 H 0.790036790 0.555528360 0.671031930 H3 H 1.198171550 0.507536290 0.731819600 H4 H 0.641822600 0.448245080 0.355717670 H5 H 0.705250010 0.593393830 0.784922580 H6 H 1.564684690 0.492312380 0.912879630 H7 H 0.393034840 0.367475990 0.120888940 H8 H 0.991550270 0.302739570 0.794706930 H9 H 0.907943080 0.349088540 0.885117400 H10 H 1.316078410 0.301095240 0.945906300 H11 H 0.759730250 0.241804560 0.569804140 H12 H 0.801030030 0.425695010 0.958832090 H13 H 1.660464960 0.324612760 1.086787650 H14 H 0.488817620 0.199776730 0.294798970 O1 O 0.695931840 0.543707020 0.927866680 O2 O 1.824736300 0.410939230 1.095918060 O3 O 0.285840160 0.246977740 0.055691990 N1 N 0.739129480 0.547657940 0.813492130 N2 N 1.543039350 0.453112370 0.933195280 N3 N 0.447139520 0.336338470 0.192388490 N4 N 0.790713790 0.457339910 0.907154770 N5 N 1.594624190 0.362794500 1.026858660 N6 N 0.498723900 0.246020450 0.286051590 #END data_T2_01583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.2704 _cell_length_b 14.3396 _cell_length_c 20.239 _cell_angle_alpha 90.0 _cell_angle_beta 87.1289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854332540 0.262638510 0.577678470 C2 C 0.733288940 0.333885570 0.607059820 C3 C 0.762790700 0.398108030 0.656589520 C4 C 0.636297690 0.457243540 0.676621680 C5 C 0.470933180 0.568597270 0.726484510 C6 C 0.773966990 0.167136840 0.586959730 C7 C 0.837670500 0.091115140 0.619593110 C8 C 0.745393220 0.009974890 0.622717490 C9 C 0.643189230 -0.137552040 0.641368210 C10 C 0.865970210 0.280696710 0.503101620 C11 C 1.007022620 0.300198780 0.465228970 C12 C 0.992111210 0.314613310 0.397832450 C13 C 1.032690680 0.343446650 0.286331310 C14 C 0.576812850 0.253568910 0.525171690 C15 C 0.582290330 0.328950700 0.578490720 C16 C 0.455639240 0.388070020 0.598476290 C17 C 0.484948050 0.452297260 0.647986160 C18 C 0.622967300 0.162201890 0.558390540 C19 C 0.530515730 0.081077180 0.561479340 C20 C 0.594043080 0.005028430 0.594082070 C21 C 0.714970470 0.275761890 0.474532360 C22 C 0.699869500 0.290160690 0.407115600 C23 C 0.840761950 0.309667030 0.369196940 H1 H 0.971617410 0.266473350 0.599871020 H2 H 0.879416110 0.401920970 0.678647100 H3 H 0.954290140 0.094929990 0.641655280 H4 H 1.123635540 0.304015520 0.487296560 H5 H 0.711094230 0.549534820 0.753218390 H6 H 0.868802880 -0.096949300 0.675288170 H7 H 1.225378050 0.343424020 0.350261020 H8 H 0.459523420 0.249737560 0.502982590 H9 H 0.339029300 0.384261050 0.576405770 H10 H 0.413900100 0.077270030 0.539413330 H11 H 0.583247050 0.286354910 0.385054920 H12 H 0.272118150 0.535188650 0.670163830 H13 H 0.429828100 -0.111296790 0.592232430 H14 H 0.786402130 0.329075800 0.267206160 O1 O 0.421403590 0.631456370 0.761927010 O2 O 0.628552230 -0.217660900 0.659563710 O3 O 1.096885460 0.360751260 0.232665400 N1 N 0.624295520 0.527859930 0.723694610 N2 N 0.771803120 -0.076848130 0.650808080 N3 N 1.105343700 0.335039590 0.346780710 N4 N 0.387875250 0.520133450 0.678963580 N5 N 0.535382260 -0.084574530 0.606077440 N6 N 0.868922790 0.327313350 0.302049860 #END data_T2_01584 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 15.7591 _cell_length_b 15.7591 _cell_length_c 15.7591 _cell_angle_alpha 98.5062 _cell_angle_beta 98.5062 _cell_angle_gamma 98.5062 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784824440 0.576055630 0.190941410 C2 C 0.710500730 0.498404700 0.159470320 C3 C 0.718498740 0.415364700 0.120682160 C4 C 0.642726630 0.353379940 0.096550670 C5 C 0.539449230 0.229786680 0.045594820 C6 C 0.759281580 0.649142990 0.143890460 C7 C 0.808301790 0.692876110 0.091986770 C8 C 0.773563920 0.757697710 0.054746830 C9 C 0.746023040 0.868132460 -0.020388540 C10 C 0.782781940 0.606258080 0.287327420 C11 C 0.851550130 0.613897040 0.356033850 C12 C 0.836562900 0.642607890 0.439432480 C13 C 0.845471560 0.686392010 0.586946580 C14 C 0.635796080 0.613547940 0.217046650 C15 C 0.629414330 0.518804440 0.173674340 C16 C 0.553558080 0.456860260 0.149574880 C17 C 0.561451720 0.373827050 0.110787730 C18 C 0.678194610 0.669542840 0.158094410 C19 C 0.643359340 0.734371930 0.120879730 C20 C 0.692288780 0.778144910 0.068983660 C21 C 0.701694920 0.626657870 0.301531490 C22 C 0.686608600 0.655392760 0.384926510 C23 C 0.755288180 0.663054990 0.453669560 H1 H 0.847806360 0.560207800 0.179906670 H2 H 0.781125890 0.399612430 0.109721680 H3 H 0.870925870 0.677119440 0.081020540 H4 H 0.914170700 0.598135500 0.345060720 H5 H 0.671752530 0.230977620 0.038334500 H6 H 0.860875570 0.815390680 -0.022065860 H7 H 0.951910940 0.648985910 0.533941870 H8 H 0.572811380 0.629390740 0.228077590 H9 H 0.490937550 0.472617170 0.160554000 H10 H 0.580735790 0.750124570 0.131853190 H11 H 0.623981570 0.671140980 0.395893030 H12 H 0.436021940 0.290282460 0.079627580 H13 H 0.625145800 0.874697330 0.019228430 H14 H 0.716180750 0.708292620 0.575234770 O1 O 0.504857360 0.155888600 0.013524450 O2 O 0.753262640 0.923483460 -0.065798630 O3 O 0.872827460 0.704910680 0.664479060 N1 N 0.627476660 0.266254550 0.057240660 N2 N 0.804373820 0.812897810 0.000732700 N3 N 0.889535020 0.657272080 0.520808600 N4 N 0.500518740 0.298194600 0.079480140 N5 N 0.677415580 0.844837570 0.022971660 N6 N 0.762576730 0.689211810 0.543047840 #END data_T2_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 10.2481 _cell_length_b 17.3669 _cell_length_c 18.6002 _cell_angle_alpha 90.0 _cell_angle_beta 127.2029 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926371100 0.015147180 0.717731360 C2 C 1.065956080 0.015418110 0.819105020 C3 C 1.189946650 0.070181710 0.865261470 C4 C 1.306087220 0.060164230 0.957886750 C5 C 1.523894370 0.069952040 1.108551300 C6 C 0.936070650 -0.062424900 0.682238790 C7 C 0.950844260 -0.073133210 0.613289760 C8 C 0.957724250 -0.148636670 0.590779520 C9 C 0.973865310 -0.259700430 0.528952490 C10 C 0.767468750 0.013630230 0.708368080 C11 C 0.640506810 0.066889380 0.661421640 C12 C 0.505625730 0.055372830 0.660926040 C13 C 0.260138940 0.062404930 0.639733760 C14 C 0.912332690 -0.100116990 0.800379990 C15 C 1.058317450 -0.047297270 0.864074080 C16 C 1.174409060 -0.057389660 0.956734730 C17 C 1.298430840 -0.002696920 1.002960400 C18 C 0.928432200 -0.125140740 0.727208180 C19 C 0.935306770 -0.200705870 0.704764160 C20 C 0.950068190 -0.211498070 0.635853240 C21 C 0.759830200 -0.049085570 0.753337540 C22 C 0.624969500 -0.060682690 0.752895430 C23 C 0.497969250 -0.007488170 0.705999550 H1 H 0.932309640 0.063861370 0.682804410 H2 H 1.195829490 0.118619730 0.830528200 H3 H 0.956740040 -0.024695320 0.578561050 H4 H 0.646417690 0.115326960 0.626698010 H5 H 1.483911840 0.151613420 1.013653100 H6 H 0.980341660 -0.150184070 0.483022770 H7 H 0.326958130 0.144710520 0.584463480 H8 H 0.906404870 -0.148830270 0.835311900 H9 H 1.168493980 -0.105822670 0.991462030 H10 H 0.929404370 -0.249139020 0.739495880 H11 H 0.619081870 -0.109116470 0.787631900 H12 H 1.461705690 -0.030709620 1.144385260 H13 H 0.958131890 -0.332507590 0.613753250 H14 H 0.304750380 -0.037613620 0.715194060 O1 O 1.646288460 0.092714240 1.179307720 O2 O 0.984862290 -0.303676780 0.482352770 O3 O 0.126699900 0.083652550 0.615598620 N1 N 1.443011280 0.102900340 1.023137730 N2 N 0.972002710 -0.179396810 0.526802390 N3 N 0.360818290 0.096428390 0.621664340 N4 N 1.431051300 0.004706190 1.093546350 N5 N 0.960043820 -0.277591060 0.597211390 N6 N 0.348859050 -0.001765830 0.692073440 #END data_T2_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 15.2257 _cell_length_b 20.503 _cell_length_c 26.8215 _cell_angle_alpha 90.0 _cell_angle_beta 57.347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043149450 0.650985760 0.575842750 C2 C 0.003932920 0.705479810 0.622001460 C3 C 0.017216630 0.772083420 0.610181520 C4 C -0.024496090 0.814012860 0.658531470 C5 C -0.077452010 0.902174980 0.721497620 C6 C 0.111358990 0.606915040 0.587431280 C7 C 0.215001830 0.590626490 0.546537710 C8 C 0.263660950 0.549640040 0.565807050 C9 C 0.377480050 0.484774290 0.575101270 C10 C -0.052775840 0.610521670 0.591299230 C11 C -0.087168250 0.597288580 0.553666360 C12 C -0.176581440 0.559363840 0.576198500 C13 C -0.317590560 0.500152070 0.591515870 C14 C -0.054709980 0.607059600 0.682890730 C15 C -0.049312510 0.681579420 0.680246350 C16 C -0.091091710 0.723467030 0.728659410 C17 C -0.077865380 0.790056950 0.716911770 C18 C 0.058113330 0.583014550 0.645676540 C19 C 0.106692310 0.542009700 0.665016880 C20 C 0.210291820 0.525684070 0.624187470 C21 C -0.106021680 0.586621170 0.649544550 C22 C -0.195476970 0.548672010 0.672144850 C23 C -0.229950640 0.535407950 0.634578650 H1 H 0.084507760 0.669552210 0.530602110 H2 H 0.058331120 0.790538490 0.565197490 H3 H 0.256119150 0.609085500 0.501554940 H4 H -0.046047280 0.615752110 0.508684980 H5 H 0.005998850 0.913834550 0.629049200 H6 H 0.422486710 0.531697890 0.495021240 H7 H -0.213856380 0.545791920 0.510054250 H8 H -0.096067720 0.588497190 0.728132710 H9 H -0.132221280 0.705005570 0.773641550 H10 H 0.065565560 0.523552110 0.710000270 H11 H -0.236599780 0.530218610 0.717129610 H12 H -0.148793780 0.844352720 0.798375980 H13 H 0.267693930 0.462214620 0.664347620 H14 H -0.368647820 0.476308850 0.679380720 O1 O -0.091960170 0.957475610 0.740149890 O2 O 0.455064810 0.455558140 0.564111090 O3 O -0.380734820 0.474077520 0.583858470 N1 N -0.025481780 0.881642840 0.662664390 N2 N 0.364099740 0.524205090 0.537299020 N3 N -0.231104380 0.537371390 0.551354560 N4 N -0.108848930 0.844221730 0.753859080 N5 N 0.280732860 0.486784280 0.628493850 N6 N -0.314471600 0.499950540 0.642549470 #END data_T2_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,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 9.7427 _cell_length_b 19.6729 _cell_length_c 26.1184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789644860 0.970383270 0.909039930 C2 C 0.894999050 0.927849010 0.879727330 C3 C 1.036990480 0.934381580 0.882864270 C4 C 1.115565440 0.890635850 0.852993120 C5 C 1.288280210 0.831857870 0.812264560 C6 C 0.696144890 1.002282530 0.868587270 C7 C 0.670901840 1.071420460 0.862349250 C8 C 0.582194060 1.090290990 0.823105100 C9 C 0.446175280 1.147070290 0.765085240 C10 C 0.700591160 0.919839300 0.938658020 C11 C 0.679132860 0.919638600 0.991340140 C12 C 0.594221950 0.869151010 1.011030580 C13 C 0.465217260 0.797921180 1.061779880 C14 C 0.676761020 0.880927860 0.850323490 C15 C 0.833578610 0.879176250 0.847779720 C16 C 0.912053450 0.835374660 0.817878510 C17 C 1.054002280 0.841849890 0.820971240 C18 C 0.634724120 0.953609510 0.836639390 C19 C 0.545963750 0.972412450 0.797362790 C20 C 0.520630770 1.041505060 0.791083030 C21 C 0.639170410 0.871166150 0.906710160 C22 C 0.554195360 0.820631260 0.926353970 C23 C 0.532658830 0.820365150 0.979008810 H1 H 0.837356820 1.008189220 0.933854170 H2 H 1.084418930 0.971969010 0.907542130 H3 H 0.718338420 1.109008450 0.887024460 H4 H 0.726578650 0.957227480 1.016012180 H5 H 1.330655260 0.910532510 0.864400360 H6 H 0.559695260 1.199109620 0.821211100 H7 H 0.577160020 0.879457270 1.092831830 H8 H 0.629057300 0.843121350 0.825507540 H9 H 0.864611720 0.797781080 0.793209490 H10 H 0.498529950 0.934819460 0.772691150 H11 H 0.506770110 0.783039310 0.901679080 H12 H 1.152097140 0.769033330 0.771523720 H13 H 0.381134180 1.057610650 0.728334960 H14 H 0.398599350 0.737958880 0.999954990 O1 O 1.400657540 0.812869180 0.798614750 O2 O 0.388039780 1.191895300 0.741892550 O3 O 0.410994390 0.772048950 1.098647960 N1 N 1.256617650 0.883432140 0.846964840 N2 N 0.535487860 1.153363800 0.806561410 N3 N 0.551789830 0.854380210 1.060628180 N4 N 1.160450970 0.807224560 0.796944130 N5 N 0.439321770 1.077156260 0.756540440 N6 N 0.455623610 0.778172470 1.010607290 #END data_T2_01588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 22.684 _cell_length_b 20.6204 _cell_length_c 10.0888 _cell_angle_alpha 114.8272 _cell_angle_beta 34.8019 _cell_angle_gamma 131.4803 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.921550550 0.783268840 0.067076410 C2 C 0.917427070 0.850515920 0.213584910 C3 C 1.021137150 0.941533570 0.119339210 C4 C 0.997500620 0.991620690 0.283463690 C5 C 1.009487070 1.101933400 0.473577560 C6 C 0.878810080 0.705337990 0.172946350 C7 C 0.950049860 0.674259150 0.044527530 C8 C 0.893926870 0.602217250 0.174470210 C9 C 0.845953350 0.487134420 0.301488340 C10 C 0.813446120 0.744131310 0.129043000 C11 C 0.829734110 0.745704870 -0.036280240 C12 C 0.718649920 0.706331060 0.056749420 C13 C 0.569241650 0.651544870 0.115643680 C14 C 0.694946870 0.710414390 0.526756320 C15 C 0.794131670 0.810875590 0.463697130 C16 C 0.770338020 0.860900070 0.628100890 C17 C 0.873918580 0.951888260 0.534157380 C18 C 0.755513960 0.665697440 0.423060240 C19 C 0.699248160 0.593624990 0.553294650 C20 C 0.770344680 0.562484680 0.425164520 C21 C 0.690149870 0.704490790 0.379157050 C22 C 0.578933870 0.665071040 0.472484040 C23 C 0.595068110 0.666598670 0.307442540 H1 H 1.017321200 0.814061620 -0.127194990 H2 H 1.116353270 0.972145430 -0.073829160 H3 H 1.045270500 0.704875360 -0.148637180 H4 H 0.924960140 0.776325930 -0.229440870 H5 H 1.171700880 1.129548610 0.095092080 H6 H 1.021979450 0.566692800 -0.062461120 H7 H 0.768660510 0.717231290 -0.232591690 H8 H 0.599179860 0.679626520 0.721030810 H9 H 0.675110210 0.830283410 0.821260390 H10 H 0.604024800 0.563012540 0.746457730 H11 H 0.483715620 0.634462960 0.665651450 H12 H 0.813262590 1.014308440 0.822206410 H13 H 0.663539760 0.451450830 0.664652540 H14 H 0.410221490 0.601989270 0.494522700 O1 O 1.050229220 1.173822500 0.509344210 O2 O 0.853572840 0.434541720 0.302403180 O3 O 0.520859860 0.632274890 0.078951400 N1 N 1.077094260 1.081953540 0.252392790 N2 N 0.937055120 0.555474480 0.105026840 N3 N 0.700099110 0.696260200 -0.054117270 N4 N 0.884049150 1.019888250 0.643996440 N5 N 0.744010310 0.493409480 0.496630980 N6 N 0.507053980 0.634195210 0.337487130 #END data_T2_01589 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.1656 _cell_length_b 14.2124 _cell_length_c 11.0049 _cell_angle_alpha 90.0 _cell_angle_beta 106.0123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349060020 1.241770560 0.445569930 C2 C 0.390206050 1.277140460 0.464391130 C3 C 0.405233080 1.313911150 0.370842120 C4 C 0.443520830 1.342364700 0.407251700 C5 C 0.504034010 1.398494200 0.417702360 C6 C 0.352562560 1.140104720 0.493016080 C7 C 0.335933580 1.061615560 0.423536070 C8 C 0.342555210 0.974787980 0.484026880 C9 C 0.344623320 0.818170930 0.538922890 C10 C 0.332700760 1.297956480 0.537441980 C11 C 0.299380280 1.352226160 0.505310720 C12 C 0.289308400 1.398195390 0.603156180 C13 C 0.260568560 1.486671030 0.726992840 C14 C 0.390431890 1.226971320 0.676813650 C15 C 0.412716470 1.269088160 0.590211140 C16 C 0.451022370 1.297531780 0.626776710 C17 C 0.466083590 1.334293750 0.533364240 C18 C 0.375073150 1.132052270 0.618836840 C19 C 0.381723400 1.045236110 0.679473280 C20 C 0.365118060 0.966716740 0.610139610 C21 C 0.355211370 1.289904180 0.663262860 C22 C 0.345169840 1.335846580 0.761246470 C23 C 0.311871100 1.390124490 0.729268460 H1 H 0.331576280 1.248025550 0.347838830 H2 H 0.387845320 1.320135880 0.273674390 H3 H 0.318548260 1.067838980 0.326365170 H4 H 0.281997800 1.358447710 0.408136000 H5 H 0.459965800 1.396331980 0.246938790 H6 H 0.314021620 0.865046180 0.357920620 H7 H 0.237077050 1.477069100 0.530091130 H8 H 0.407917830 1.220717200 0.774542160 H9 H 0.468404770 1.291319190 0.723952550 H10 H 0.399108210 1.039022180 0.776646000 H11 H 0.362557410 1.329630340 0.858415620 H12 H 0.525407110 1.372922860 0.612716570 H13 H 0.379462220 0.841636630 0.723699440 H14 H 0.302517960 1.453658300 0.895869520 O1 O 0.531221420 1.431719510 0.388651960 O2 O 0.339529600 0.733912580 0.534424340 O3 O 0.238471310 1.537771900 0.760555450 N1 N 0.467117650 1.381228640 0.339820850 N2 N 0.330608130 0.884269530 0.443625990 N3 N 0.258629170 1.456720000 0.604675670 N4 N 0.502362470 1.368621190 0.536818770 N5 N 0.365853180 0.871661890 0.640623730 N6 N 0.293874210 1.444112610 0.801673670 #END data_T2_01590 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 31.0228 _cell_length_b 19.1432 _cell_length_c 15.1902 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485821570 0.329823120 0.562033550 C2 C 0.534335760 0.322203060 0.546810600 C3 C 0.566602820 0.338278550 0.607156600 C4 C 0.609013660 0.327621890 0.580603250 C5 C 0.682862160 0.319639350 0.569530900 C6 C 0.469151310 0.377066040 0.488295580 C7 C 0.446599200 0.439291580 0.499426090 C8 C 0.434175210 0.474788870 0.423646020 C9 C 0.406820610 0.551976850 0.321728720 C10 C 0.466305770 0.257657580 0.545264040 C11 C 0.441376330 0.219467670 0.604308660 C12 C 0.426577890 0.154523720 0.576457650 C13 C 0.394843330 0.046336700 0.562999280 C14 C 0.503851910 0.282248480 0.407416730 C15 C 0.544146010 0.296317580 0.462683420 C16 C 0.586558300 0.285624100 0.436030740 C17 C 0.618846730 0.301676220 0.496280510 C18 C 0.478961650 0.351180520 0.404167810 C19 C 0.466554950 0.386636570 0.328298470 C20 C 0.444008320 0.448843340 0.339323000 C21 C 0.476116120 0.231771920 0.461136270 C22 C 0.461331940 0.166813100 0.433181910 C23 C 0.436410930 0.128578060 0.492135090 H1 H 0.478202920 0.349930160 0.627379100 H2 H 0.559023670 0.358263850 0.672130540 H3 H 0.439022890 0.459279920 0.564399930 H4 H 0.433803250 0.239459770 0.669282300 H5 H 0.652713960 0.356115090 0.684650620 H6 H 0.399993410 0.568816710 0.457787250 H7 H 0.389038990 0.105902640 0.678675730 H8 H 0.511473380 0.262142820 0.342071870 H9 H 0.594132510 0.265626200 0.371060550 H10 H 0.474131950 0.366641680 0.263328170 H11 H 0.468911990 0.146822110 0.368211130 H12 H 0.681233990 0.280862140 0.440080170 H13 H 0.428512470 0.493563330 0.213216400 H14 H 0.417558260 0.030650300 0.434104390 O1 O 0.720928670 0.322394970 0.586699280 O2 O 0.388992490 0.601759850 0.288729210 O3 O 0.374609780 -0.006249030 0.578855320 N1 N 0.648168980 0.337942200 0.623210070 N2 N 0.411783140 0.536905550 0.411005210 N3 N 0.401525340 0.103914400 0.617609940 N4 N 0.663529000 0.297412940 0.491491180 N5 N 0.427143400 0.496376550 0.279286220 N6 N 0.416885580 0.063385180 0.485890910 #END data_T2_01591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.2962 _cell_length_b 18.7435 _cell_length_c 12.66 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686801620 0.915655570 0.586293280 C2 C 0.652655170 0.983938730 0.613908320 C3 C 0.617610320 1.023969660 0.544889290 C4 C 0.590065550 1.084664800 0.585473480 C5 C 0.535961910 1.187674880 0.612516690 C6 C 0.752383430 0.929585170 0.615174270 C7 C 0.801216920 0.923911740 0.547215270 C8 C 0.857567980 0.938884620 0.588865180 C9 C 0.958293140 0.957502920 0.617877300 C10 C 0.664491200 0.858557340 0.663165190 C11 C 0.639398800 0.793174260 0.635558840 C12 C 0.621801530 0.748426520 0.717569600 C13 C 0.586045260 0.656827170 0.821071530 C14 C 0.700152760 0.952391970 0.781313740 C15 C 0.659919570 1.003926910 0.720019220 C16 C 0.632387000 1.064628450 0.760732910 C17 C 0.597346790 1.104699460 0.691831050 C18 C 0.759647910 0.949573570 0.721285780 C19 C 0.815993670 0.964571070 0.763061140 C20 C 0.864849370 0.958919460 0.695222900 C21 C 0.671755610 0.878545720 0.769276830 C22 C 0.654175600 0.833833400 0.851403450 C23 C 0.629082760 0.768461070 0.823926980 H1 H 0.681158330 0.900132110 0.503871620 H2 H 0.611997570 1.008525670 0.462942310 H3 H 0.795603900 0.908473170 0.465266110 H4 H 0.633785720 0.777742040 0.553607000 H5 H 0.538711740 1.137186170 0.464300730 H6 H 0.925357450 0.926455920 0.469211200 H7 H 0.584554560 0.651201150 0.655232130 H8 H 0.705794590 0.967919930 0.863733870 H9 H 0.637994640 1.080058890 0.842686560 H10 H 0.821601090 0.980006840 0.845012620 H11 H 0.659783280 0.849275400 0.933352420 H12 H 0.559830340 1.195295050 0.772781130 H13 H 0.946476640 0.984563340 0.777692240 H14 H 0.605674390 0.709309420 0.963712770 O1 O 0.504073490 1.239028450 0.598083920 O2 O 1.011907580 0.962239820 0.604536990 O3 O 0.564279400 0.600716560 0.848861870 N1 N 0.552899230 1.135581410 0.539691690 N2 N 0.914561370 0.938477370 0.544281040 N3 N 0.595798310 0.681000100 0.718281420 N4 N 0.564273120 1.166877110 0.705830800 N5 N 0.925935280 0.969773540 0.710420030 N6 N 0.607172100 0.712296170 0.884420640 #END data_T2_01592 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 10.785 _cell_length_b 11.689 _cell_length_c 20.0477 _cell_angle_alpha 90.0 _cell_angle_beta 112.4684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157443550 0.657272870 0.173615530 C2 C 0.208242280 0.756532340 0.226894520 C3 C 0.193198220 0.767008290 0.292549420 C4 C 0.246823590 0.864212140 0.333451870 C5 C 0.315790710 1.005763500 0.419745970 C6 C 0.067490520 0.710567180 0.101672410 C7 C -0.065943640 0.682395850 0.062011450 C8 C -0.130725250 0.740935460 -0.002427860 C9 C -0.280270250 0.811116950 -0.110545190 C10 C 0.280171040 0.610209280 0.162151750 C11 C 0.325598800 0.497665050 0.173372910 C12 C 0.439727200 0.471814040 0.159834370 C13 C 0.620381160 0.386247250 0.145663070 C14 C 0.279632350 0.811547580 0.129555670 C15 C 0.274725360 0.840473210 0.202921400 C16 C 0.328433710 0.937755390 0.243785070 C17 C 0.313461320 0.948348160 0.309423080 C18 C 0.133973870 0.794508710 0.077699140 C19 C 0.069293330 0.853144870 0.013246720 C20 C -0.064087740 0.825071840 -0.026456810 C21 C 0.346654640 0.694150810 0.138178540 C22 C 0.460834740 0.668413160 0.124608330 C23 C 0.506364820 0.555949810 0.135805610 H1 H 0.105802930 0.592074880 0.192238150 H2 H 0.141862320 0.702171370 0.311063610 H3 H -0.117283140 0.617565310 0.080528180 H4 H 0.274254630 0.432841940 0.191892380 H5 H 0.210936810 0.860818570 0.431933680 H6 H -0.334753910 0.682610600 -0.053552660 H7 H 0.489800400 0.293657110 0.181022000 H8 H 0.331272280 0.876750630 0.110936440 H9 H 0.379789040 1.002575320 0.225270450 H10 H 0.120645070 0.917971070 -0.005265440 H11 H 0.512181450 0.733246820 0.106098500 H12 H 0.404213310 1.104847650 0.362240400 H13 H -0.141477240 0.926638130 -0.123247190 H14 H 0.683075320 0.537685830 0.111327160 O1 O 0.335477220 1.060701430 0.474035230 O2 O -0.381246010 0.826627290 -0.163623040 O3 O 0.701758240 0.315768050 0.144484020 N1 N 0.249785160 0.901059310 0.399991440 N2 N -0.260652150 0.734377940 -0.054120600 N3 N 0.510595240 0.370550500 0.165274310 N4 N 0.353878680 1.032486470 0.362456510 N5 N -0.156558980 0.865805700 -0.091655380 N6 N 0.614688860 0.501978210 0.127739590 #END data_T2_01593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2811 _cell_length_b 21.7676 _cell_length_c 17.0784 _cell_angle_alpha 90.0 _cell_angle_beta 44.693 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205791870 0.534314320 0.143649000 C2 C 0.206184450 0.564947700 0.062691810 C3 C 0.132494730 0.590276640 0.090175780 C4 C 0.146751460 0.616139930 0.004111540 C5 C 0.134660460 0.663630620 -0.105160920 C6 C 0.243560880 0.469702720 0.098144800 C7 C 0.201301320 0.414922660 0.155441520 C8 C 0.247000890 0.360661510 0.099199100 C9 C 0.292941460 0.260284720 0.044971380 C10 C 0.274651340 0.568946860 0.131969450 C11 C 0.258525410 0.597636740 0.217698110 C12 C 0.330361810 0.626869850 0.189893280 C13 C 0.424539160 0.680592180 0.188147920 C14 C 0.362285650 0.535261980 -0.058362760 C15 C 0.291332960 0.565463320 -0.047222920 C16 C 0.305698020 0.591325520 -0.133405510 C17 C 0.232097900 0.616656800 -0.106058730 C18 C 0.328709870 0.470218270 -0.011770690 C19 C 0.374506370 0.415971620 -0.068142180 C20 C 0.332347470 0.361178210 -0.010971460 C21 C 0.359800420 0.569462510 0.022053900 C22 C 0.431729480 0.598685560 -0.005884360 C23 C 0.415708100 0.627386710 0.079723280 H1 H 0.139652100 0.533914270 0.229023240 H2 H 0.066737350 0.589881780 0.175067540 H3 H 0.135541010 0.414527370 0.240330290 H4 H 0.192761610 0.597240690 0.302583480 H5 H 0.023513510 0.651994930 0.067098340 H6 H 0.168424010 0.282731250 0.204548900 H7 H 0.288893630 0.667531180 0.335618660 H8 H 0.428422860 0.535662950 -0.143739560 H9 H 0.371462280 0.591727370 -0.218290140 H10 H 0.440267730 0.416373000 -0.153029750 H11 H 0.497487590 0.599085880 -0.090775390 H12 H 0.271053010 0.653493990 -0.252440590 H13 H 0.415964490 0.284229900 -0.114989320 H14 H 0.536433750 0.669029070 0.016079920 O1 O 0.104417980 0.689713980 -0.135085000 O2 O 0.294753020 0.204711110 0.045451710 O3 O 0.452978080 0.710125910 0.217599980 N1 N 0.089464100 0.644722700 0.002123040 N2 N 0.225005980 0.299318210 0.130686670 N3 N 0.337697200 0.659236010 0.253293000 N4 N 0.222782130 0.645530080 -0.169971750 N5 N 0.358323820 0.300125490 -0.041408430 N6 N 0.471015240 0.660043460 0.081197810 #END data_T2_01594 loop_ _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 11.0377 _cell_length_b 22.9928 _cell_length_c 23.0459 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153671360 0.397518620 0.396658660 C2 C 0.250945680 0.386986160 0.442753640 C3 C 0.230519880 0.369189210 0.499640270 C4 C 0.331569820 0.361995700 0.534998870 C5 C 0.465034050 0.344100800 0.609663500 C6 C 0.171418130 0.460063850 0.375691440 C7 C 0.084108900 0.503733630 0.376182270 C8 C 0.118259510 0.558017020 0.355126430 C9 C 0.128253610 0.653573370 0.325670760 C10 C 0.186439420 0.358398010 0.345316460 C11 C 0.111779840 0.316566850 0.320282630 C12 C 0.158586220 0.285325620 0.273700050 C13 C 0.191940780 0.223036390 0.197134780 C14 C 0.369787230 0.416381340 0.358330940 C15 C 0.368534460 0.397249370 0.421899380 C16 C 0.469711240 0.390065920 0.457220080 C17 C 0.449431990 0.372282740 0.514096150 C18 C 0.289007680 0.470327200 0.354837090 C19 C 0.323302860 0.524610530 0.333761740 C20 C 0.236121920 0.568304250 0.334223720 C21 C 0.304029090 0.368661270 0.324462090 C22 C 0.350972420 0.337443770 0.277862320 C23 C 0.276448120 0.295612610 0.252797320 H1 H 0.062336510 0.389546780 0.412858930 H2 H 0.139703150 0.361258490 0.515741600 H3 H -0.006705180 0.495804380 0.392287750 H4 H 0.020968650 0.308639530 0.336392910 H5 H 0.276930660 0.334492150 0.620358080 H6 H -0.031396350 0.617813170 0.360356480 H7 H 0.026921350 0.223651930 0.242694780 H8 H 0.461124950 0.424353260 0.342134450 H9 H 0.560524480 0.397987760 0.441109890 H10 H 0.414118700 0.532533850 0.317655620 H11 H 0.441791070 0.345369270 0.261760790 H12 H 0.618779240 0.364328840 0.559731760 H13 H 0.310451380 0.647649930 0.299728840 H14 H 0.368769220 0.253489520 0.182067600 O1 O 0.506193820 0.331378080 0.656667300 O2 O 0.101222680 0.703499340 0.315165890 O3 O 0.177824800 0.185790830 0.160631000 N1 N 0.343771810 0.345089270 0.592632590 N2 N 0.055372320 0.610106160 0.349438480 N3 N 0.109907660 0.241428140 0.239368520 N4 N 0.527881980 0.361158420 0.559980810 N5 N 0.239482770 0.626175500 0.316787030 N6 N 0.294018290 0.257497320 0.206716970 #END data_T2_01595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.9199 _cell_length_b 14.0428 _cell_length_c 23.9555 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.646689970 0.716161900 0.401778450 C2 C 0.578983650 0.675693960 0.397447130 C3 C 0.522905590 0.728570980 0.393405830 C4 C 0.465795450 0.678186110 0.389821920 C5 C 0.360837310 0.630279530 0.383019390 C6 C 0.675463360 0.674322910 0.455113530 C7 C 0.700522880 0.726047220 0.499578260 C8 C 0.724574040 0.674507520 0.544506690 C9 C 0.769407270 0.624471810 0.627228350 C10 C 0.684388960 0.672827570 0.353318780 C11 C 0.716930830 0.723294320 0.312177730 C12 C 0.748460890 0.670497750 0.271477580 C13 C 0.807093760 0.618142070 0.196162350 C14 C 0.644880980 0.532434430 0.402584910 C15 C 0.577999500 0.575727650 0.397885900 C16 C 0.520903520 0.525226200 0.394298340 C17 C 0.464808980 0.577987410 0.390261670 C18 C 0.674479160 0.574355960 0.455552370 C19 C 0.698520660 0.522700320 0.500470760 C20 C 0.723587540 0.574308600 0.544946610 C21 C 0.683404740 0.572860550 0.353757540 C22 C 0.714928670 0.519948550 0.313070350 C23 C 0.747474460 0.570299260 0.271917310 H1 H 0.647452270 0.793810090 0.401438010 H2 H 0.523669860 0.805775650 0.393062030 H3 H 0.701282720 0.803252020 0.499236600 H4 H 0.717685640 0.800499340 0.311838730 H5 H 0.386346180 0.775082700 0.383999770 H6 H 0.760398940 0.769765630 0.607570930 H7 H 0.794884620 0.763970870 0.212927840 H8 H 0.644114350 0.454786350 0.402926100 H9 H 0.520147210 0.448021220 0.394632160 H10 H 0.697760020 0.445495460 0.500806690 H11 H 0.714163280 0.442743760 0.313409140 H12 H 0.383484890 0.484465490 0.385275320 H13 H 0.757539150 0.479148240 0.608846310 H14 H 0.792024490 0.473353420 0.214204100 O1 O 0.303148360 0.631490360 0.379141240 O2 O 0.794448850 0.624506430 0.672783970 O3 O 0.839735700 0.616895790 0.154443850 N1 N 0.402545890 0.707679300 0.385422620 N2 N 0.752421200 0.702705890 0.594551560 N3 N 0.784695080 0.697285480 0.225420180 N4 N 0.401004990 0.551160860 0.386109520 N5 N 0.750879940 0.546187390 0.595238680 N6 N 0.783153850 0.540766850 0.226107130 #END data_T2_01596 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 22.9378 _cell_length_b 22.9378 _cell_length_c 22.9378 _cell_angle_alpha 116.7715 _cell_angle_beta 116.7715 _cell_angle_gamma 116.7715 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.982220820 0.062721810 0.353769360 C2 C 1.030038100 0.158761270 0.454247330 C3 C 1.124245330 0.233406170 0.567103730 C4 C 1.154329610 0.315359170 0.646290160 C5 C 1.237839900 0.463412680 0.807141560 C6 C 0.857232680 -0.046652570 0.266142790 C7 C 0.806101290 -0.144770440 0.220802320 C8 C 0.690813710 -0.235619510 0.141748810 C9 C 0.506040420 -0.406475480 0.010558140 C10 C 0.981366390 0.084938040 0.299920760 C11 C 1.034650690 0.097513890 0.283025720 C12 C 1.023812700 0.117394970 0.232434620 C13 C 1.031815810 0.150908140 0.153780100 C14 C 0.868113300 0.075699730 0.293820720 C15 C 0.967951990 0.165822440 0.421629010 C16 C 0.997954090 0.247769760 0.500754030 C17 C 1.092099230 0.322436860 0.613596070 C18 C 0.795146120 -0.039591400 0.233524310 C19 C 0.679808890 -0.130406500 0.154452140 C20 C 0.628583020 -0.228542020 0.109054640 C21 C 0.919279930 0.091999370 0.267302330 C22 C 0.908358800 0.111877510 0.216675790 C23 C 0.961582450 0.124472610 0.199740550 H1 H 1.030447460 0.057239340 0.379108800 H2 H 1.172197160 0.227954270 0.592290490 H3 H 0.854054820 -0.150219610 0.245995440 H4 H 1.082605860 0.092067460 0.308225990 H5 H 1.301667070 0.419839860 0.813712120 H6 H 0.631700470 -0.376548700 0.084429470 H7 H 1.113066990 0.133760050 0.215577230 H8 H 0.819890090 0.081186760 0.268488160 H9 H 0.950007260 0.253225410 0.475558780 H10 H 0.631863650 -0.124948240 0.129263090 H11 H 0.860414600 0.117337910 0.191493270 H12 H 1.121173580 0.440368080 0.718886110 H13 H 0.451205610 -0.356022160 -0.010399010 H14 H 0.932571260 0.154285780 0.120748870 O1 O 1.301139990 0.543218640 0.904996400 O2 O 0.421180300 -0.502789480 -0.052878160 O3 O 1.053434720 0.167480900 0.119390040 N1 N 1.241531290 0.401259180 0.763238230 N2 N 0.614857610 -0.343665760 0.081089680 N3 N 1.065088580 0.133631480 0.203730280 N4 N 1.144322450 0.412315060 0.712167410 N5 N 0.517648780 -0.332609730 0.030019300 N6 N 0.967879860 0.144687720 0.152659890 #END data_T2_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 18.3815 _cell_length_b 14.3135 _cell_length_c 28.3282 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474620750 0.140913870 0.869176920 C2 C 0.511710950 0.216711320 0.839683790 C3 C 0.560168570 0.201716980 0.802701610 C4 C 0.588103050 0.280280790 0.780176240 C5 C 0.648634660 0.384434610 0.732295480 C6 C 0.494353090 0.161428250 0.920601690 C7 C 0.528222180 0.099941510 0.951675610 C8 C 0.541556170 0.132001060 0.997221810 C9 C 0.575132060 0.150324590 1.074967670 C10 C 0.392799650 0.158424020 0.864838390 C11 C 0.341283310 0.094424710 0.849005890 C12 C 0.269213340 0.123973220 0.847630420 C13 C 0.145169380 0.137664640 0.838775510 C14 C 0.438078320 0.307360290 0.894907850 C15 C 0.491828060 0.307274910 0.853684070 C16 C 0.519724260 0.385935490 0.831179940 C17 C 0.568173930 0.371054950 0.794209020 C18 C 0.474470190 0.251992440 0.934602070 C19 C 0.487777530 0.284162050 0.980154170 C20 C 0.521627200 0.222775420 1.011254720 C21 C 0.372916660 0.248988300 0.878838720 C22 C 0.300838970 0.278644170 0.877484390 C23 C 0.249284210 0.214747160 0.861663170 H1 H 0.490066560 0.070570430 0.858301490 H2 H 0.575516580 0.131771670 0.791888220 H3 H 0.543575460 0.029998660 0.940861320 H4 H 0.356642800 0.024484550 0.838190720 H5 H 0.661286710 0.239248310 0.724598130 H6 H 0.593987960 0.024916650 1.038316610 H7 H 0.200367080 0.013335840 0.822073540 H8 H 0.422636410 0.377706180 0.905781610 H9 H 0.504361070 0.455876520 0.841991330 H10 H 0.472419500 0.354105470 0.990964690 H11 H 0.285487100 0.348590270 0.888294300 H12 H 0.603484310 0.502530560 0.765298920 H13 H 0.536184260 0.288198190 1.079018060 H14 H 0.142564410 0.276617610 0.862775350 O1 O 0.687564810 0.416887600 0.701979400 O2 O 0.599164250 0.135373440 1.114029390 O3 O 0.082172700 0.120167020 0.830003090 N1 N 0.636568850 0.290506780 0.742845520 N2 N 0.573628090 0.090028710 1.036291470 N3 N 0.205439940 0.079186600 0.834035920 N4 N 0.605437920 0.432303300 0.764765860 N5 N 0.542497610 0.231825480 1.058211780 N6 N 0.174309240 0.220983460 0.855956160 #END data_T2_01598 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 12.1725 _cell_length_b 11.5419 _cell_length_c 23.5895 _cell_angle_alpha 90.0 _cell_angle_beta 78.1569 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410466930 0.197866320 0.569026050 C2 C 0.474766110 0.294799480 0.592234780 C3 C 0.577264670 0.341099850 0.564405080 C4 C 0.622225450 0.429278900 0.592824440 C5 C 0.730344030 0.573727450 0.620722810 C6 C 0.392473300 0.102856950 0.615220270 C7 C 0.425773510 -0.012277410 0.606725260 C8 C 0.401508070 -0.085567680 0.654482270 C9 C 0.381855380 -0.239112640 0.718064270 C10 C 0.294113940 0.246892210 0.568055840 C11 C 0.244729390 0.252912450 0.519898410 C12 C 0.137765130 0.300814590 0.527982130 C13 C -0.034512780 0.370947460 0.518343040 C14 C 0.308050550 0.272359600 0.669101730 C15 C 0.419041070 0.335331250 0.646686040 C16 C 0.463912740 0.423547060 0.675166200 C17 C 0.566370870 0.469904980 0.647402260 C18 C 0.336748020 0.143388910 0.669671920 C19 C 0.312420550 0.070170830 0.717487560 C20 C 0.345653560 -0.044941750 0.709060310 C21 C 0.238388580 0.287424360 0.622507480 C22 C 0.131377110 0.335359980 0.630660140 C23 C 0.081910580 0.341440580 0.582559840 H1 H 0.453754200 0.166385330 0.526731660 H2 H 0.620291710 0.309799710 0.522349480 H3 H 0.468808370 -0.043575960 0.564670820 H4 H 0.287773410 0.221615330 0.477845330 H5 H 0.779986720 0.486199880 0.541433100 H6 H 0.460934140 -0.257959570 0.630547910 H7 H 0.079769270 0.300571500 0.447702840 H8 H 0.264769810 0.303844190 0.711396630 H9 H 0.420866430 0.454853600 0.717216930 H10 H 0.269381910 0.101478900 0.759539400 H11 H 0.088347330 0.366668950 0.672713520 H12 H 0.617985850 0.604032140 0.699731190 H13 H 0.298930990 -0.140128610 0.788845950 H14 H -0.082232720 0.418401510 0.606001320 O1 O 0.805472840 0.642279410 0.621059360 O2 O 0.386406200 -0.335127450 0.738104110 O3 O -0.114220030 0.398478360 0.497948200 N1 N 0.720650010 0.493358140 0.577854110 N2 N 0.422227110 -0.202714460 0.661212900 N3 N 0.065678910 0.319691260 0.490187130 N4 N 0.633400580 0.556819340 0.663109070 N5 N 0.334978310 -0.139253190 0.746468010 N6 N -0.021570160 0.383152820 0.575442230 #END data_T2_01599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.234 _cell_length_b 13.0482 _cell_length_c 33.7362 _cell_angle_alpha 90.0 _cell_angle_beta 44.4206 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.977257420 0.713440110 0.670285900 C2 C 1.215941610 0.761987920 0.622288200 C3 C 1.258291950 0.858412850 0.598820660 C4 C 1.488840260 0.888802540 0.555281210 C5 C 1.832188930 0.973717210 0.483676840 C6 C 0.981321040 0.611220750 0.647386150 C7 C 0.826359270 0.580845420 0.645019460 C8 C 0.859541140 0.484403250 0.622591660 C9 C 0.838626200 0.335246980 0.589957780 C10 C 0.963441470 0.686752580 0.716783130 C11 C 0.793501900 0.719921730 0.772761660 C12 C 0.811713500 0.687047360 0.808691330 C13 C 0.763178330 0.655215940 0.883760250 C14 C 1.312039550 0.595925220 0.634595300 C15 C 1.398096610 0.698047850 0.602869010 C16 C 1.628819890 0.728350390 0.559319310 C17 C 1.671418790 0.824713860 0.535816880 C18 C 1.163477320 0.547280240 0.627966740 C19 C 1.196891420 0.450781740 0.605517630 C20 C 1.042120150 0.420314310 0.603127140 C21 C 1.145597940 0.622812130 0.697363760 C22 C 1.164031880 0.589858640 0.733260000 C23 C 0.994291550 0.622958810 0.789227080 H1 H 0.835774950 0.763107100 0.685368030 H2 H 1.117602120 0.907793980 0.613824010 H3 H 0.685680030 0.630229470 0.660018670 H4 H 0.652834610 0.769308970 0.787756020 H5 H 1.509315170 1.039701200 0.526165440 H6 H 0.599691640 0.455176160 0.623471410 H7 H 0.530658820 0.748126720 0.892438570 H8 H 1.453532470 0.546262240 0.619509950 H9 H 1.769490880 0.678969120 0.544327240 H10 H 1.337572760 0.401403320 0.590521500 H11 H 1.304724730 0.540482850 0.718259040 H12 H 2.038867940 0.853817930 0.469710760 H13 H 1.129241060 0.269291340 0.567017770 H14 H 1.060209150 0.562241490 0.835984160 O1 O 1.971384570 1.038305880 0.449509050 O2 O 0.776637890 0.270566120 0.577320370 O3 O 0.685986310 0.655347900 0.930587610 N1 N 1.590810070 0.977943040 0.523129280 N2 N 0.739981320 0.431192350 0.614140300 N3 N 0.675368660 0.705186580 0.865731210 N4 N 1.876012340 0.877831370 0.492724460 N5 N 1.025184560 0.331080820 0.583735100 N6 N 0.960572080 0.605075060 0.835326120 #END data_T2_01600 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 20.0735 _cell_length_b 9.9671 _cell_length_c 25.5913 _cell_angle_alpha 90.0 _cell_angle_beta 144.8105 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906588430 0.634520500 0.291286200 C2 C 0.922182020 0.786511560 0.305638250 C3 C 1.025422090 0.856239320 0.365315550 C4 C 1.021581020 0.995012650 0.368414920 C5 C 1.061252160 1.220994760 0.398853590 C6 C 0.853806840 0.588887640 0.309295200 C7 C 0.899548010 0.492413550 0.372058890 C8 C 0.838186940 0.464940650 0.378235810 C9 C 0.771698350 0.384100920 0.414344320 C10 C 0.813465300 0.612136590 0.190058160 C11 C 0.825301400 0.535257580 0.152562350 C12 C 0.730032100 0.527394280 0.058457020 C13 C 0.600964940 0.482752810 -0.090514350 C14 C 0.716039430 0.757321800 0.190595570 C15 C 0.818503990 0.853327660 0.250852260 C16 C 0.814527330 0.992152460 0.253873670 C17 C 0.917661980 1.061984150 0.313501560 C18 C 0.750128230 0.655704220 0.254509000 C19 C 0.688651160 0.628328370 0.260615910 C20 C 0.734267760 0.531912290 0.323322540 C21 C 0.709786590 0.678953290 0.135271810 C22 C 0.614405730 0.671171510 0.041120100 C23 C 0.626113250 0.594365570 0.003543710 H1 H 0.987121650 0.582625310 0.333842590 H2 H 1.105488170 0.804630940 0.407619080 H3 H 0.979618750 0.440812390 0.414367590 H4 H 0.905377590 0.483664510 0.194877240 H5 H 1.190835730 1.079503790 0.465144240 H6 H 0.925742370 0.313315620 0.479319270 H7 H 0.769449660 0.403662000 0.017128880 H8 H 0.635510340 0.809224590 0.148042740 H9 H 0.734450930 1.043750230 0.211554000 H10 H 0.608579310 0.679933180 0.218301310 H11 H 0.534338990 0.722783930 -0.001188350 H12 H 0.889428180 1.273748730 0.305873190 H13 H 0.624333250 0.507557990 0.320047010 H14 H 0.468041060 0.597904680 -0.142142220 O1 O 1.111853480 1.327297660 0.430825080 O2 O 0.763663510 0.320948930 0.449435060 O3 O 0.558389870 0.439627920 -0.157619210 N1 N 1.106506780 1.093253200 0.419048950 N2 N 0.858550720 0.376585480 0.432317340 N3 N 0.712345960 0.461059500 -0.000005700 N4 N 0.944176850 1.197868010 0.333269810 N5 N 0.696221100 0.481200880 0.346538620 N6 N 0.550016120 0.565674990 -0.085784710 #END data_T2_01601 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 20.9671 _cell_length_b 11.9436 _cell_length_c 44.8805 _cell_angle_alpha 90.0 _cell_angle_beta 161.0854 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126994110 0.514908790 0.221419720 C2 C 0.107185980 0.511020790 0.178730220 C3 C 0.251992230 0.476783880 0.222783710 C4 C 0.204944050 0.479308170 0.171830840 C5 C 0.201893010 0.467938510 0.119276960 C6 C 0.080769520 0.635426820 0.210159420 C7 C 0.203371170 0.705831390 0.280649280 C8 C 0.134099990 0.813013360 0.256135020 C9 C 0.090027280 0.994779720 0.252373380 C10 C -0.040440170 0.442986440 0.159767950 C11 C -0.019750400 0.351552060 0.187879170 C12 C -0.190953760 0.296850840 0.120975680 C13 C -0.423150870 0.179843650 0.038979620 C14 C -0.214393020 0.580305630 0.052378530 C15 C -0.078563250 0.546603240 0.086754730 C16 C -0.125846300 0.549163310 0.035693320 C17 C 0.018762960 0.514973270 0.079641510 C18 C -0.104980770 0.671009640 0.118183380 C19 C -0.174471210 0.778211520 0.093556910 C20 C -0.052081260 0.848678860 0.163945580 C21 C -0.226190680 0.478569110 0.067791800 C22 C -0.397590580 0.423932030 0.000787900 C23 C -0.377134500 0.332515820 0.028786520 H1 H 0.271275950 0.487270750 0.292861160 H2 H 0.395438540 0.449294500 0.293814830 H3 H 0.346824000 0.678345380 0.351681350 H4 H 0.123710240 0.324070360 0.258912470 H5 H 0.451139680 0.422946750 0.254458870 H6 H 0.348717870 0.905266820 0.376307840 H7 H -0.121084270 0.159186340 0.180944130 H8 H -0.358669980 0.607944420 -0.019062660 H9 H -0.269311120 0.576634910 -0.035342550 H10 H -0.317929650 0.805686490 0.022521980 H11 H -0.541041510 0.451411750 -0.070245810 H12 H -0.088861340 0.526390290 -0.012927850 H13 H -0.191285010 1.008710300 0.108920940 H14 H -0.661086010 0.262631460 -0.086442410 O1 O 0.251615450 0.451811830 0.115709810 O2 O 0.117080900 1.085302350 0.275748860 O3 O -0.499968150 0.105368910 0.019150310 N1 N 0.312016890 0.451516500 0.193809100 N2 N 0.216224590 0.902677570 0.307786370 N3 N -0.223223330 0.204830090 0.125052560 N4 N 0.021187040 0.507228210 0.049801950 N5 N -0.074604820 0.958389690 0.163779230 N6 N -0.514053240 0.260541930 -0.018954780 #END data_T2_01602 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 14.3912 _cell_length_b 42.9876 _cell_length_c 14.9577 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535865160 0.288978580 0.587944160 C2 C 0.609910560 0.292216250 0.660722340 C3 C 0.692570250 0.308833870 0.653516600 C4 C 0.751004840 0.308951000 0.727607590 C5 C 0.869443880 0.316366460 0.828852760 C6 C 0.523137550 0.254046880 0.572769650 C7 C 0.532829180 0.238560280 0.491591360 C8 C 0.518268810 0.206567240 0.491694280 C9 C 0.501982220 0.154725280 0.456391280 C10 C 0.445036020 0.300599450 0.629251230 C11 C 0.389077530 0.324264600 0.595585490 C12 C 0.308856850 0.331434500 0.643215900 C13 C 0.171391370 0.351872370 0.695632270 C14 C 0.492723050 0.259620660 0.732579250 C15 C 0.586436710 0.276242580 0.739418390 C16 C 0.644821540 0.276341300 0.813594930 C17 C 0.727476420 0.292940210 0.806486630 C18 C 0.499663660 0.238073070 0.651466180 C19 C 0.485080110 0.206067410 0.651671460 C20 C 0.494740500 0.190556330 0.570573390 C21 C 0.421562070 0.284625680 0.707947890 C22 C 0.341328760 0.291771830 0.755664580 C23 C 0.285328420 0.315423750 0.722094760 H1 H 0.554101320 0.301386100 0.526818520 H2 H 0.710690650 0.321172280 0.592739620 H3 H 0.550956690 0.250898230 0.430815550 H4 H 0.407213320 0.336601890 0.534810800 H5 H 0.873553790 0.336031240 0.700216650 H6 H 0.537132270 0.188048920 0.359225570 H7 H 0.234495890 0.368539970 0.578261150 H8 H 0.474492970 0.247213310 0.793706850 H9 H 0.626684330 0.264006620 0.874373520 H10 H 0.466949880 0.193732240 0.712451160 H11 H 0.323206530 0.279435880 0.816445260 H12 H 0.805312020 0.289593370 0.928998130 H13 H 0.468888410 0.141610950 0.588006430 H14 H 0.166253020 0.322101610 0.807041720 O1 O 0.941346270 0.324882420 0.862984010 O2 O 0.499467810 0.130518120 0.415112980 O3 O 0.101983440 0.367583300 0.702807370 N1 N 0.836792480 0.322830790 0.743027660 N2 N 0.522121690 0.184409500 0.424071930 N3 N 0.239026670 0.353230680 0.628938190 N4 N 0.800039170 0.297820670 0.866243040 N5 N 0.485368940 0.159399290 0.547287430 N6 N 0.202273740 0.328220520 0.752153890 #END data_T2_01603 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 21.2346 _cell_length_b 33.1033 _cell_length_c 12.8221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582812450 0.559365930 0.617526460 C2 C 0.610621880 0.601930390 0.611563190 C3 C 0.601684670 0.629428440 0.530799190 C4 C 0.631141100 0.666795270 0.540044020 C5 C 0.668755390 0.731450670 0.517795280 C6 C 0.638693330 0.530658820 0.630773190 C7 C 0.653372230 0.498215820 0.566156330 C8 C 0.706445290 0.475626670 0.591560950 C9 C 0.787636480 0.429630230 0.599142950 C10 C 0.545820060 0.557507940 0.719783470 C11 C 0.482401790 0.547657250 0.730005320 C12 C 0.457357860 0.547669380 0.830264010 C13 C 0.394376560 0.543388020 0.975995310 C14 C 0.651110490 0.576911940 0.777697730 C15 C 0.647782850 0.611477130 0.698712660 C16 C 0.677275090 0.648847900 0.708072670 C17 C 0.668388450 0.676364250 0.627396100 C18 C 0.675854620 0.540205630 0.717923110 C19 C 0.728963470 0.517635550 0.743431600 C20 C 0.743692880 0.485195620 0.678913050 C21 C 0.582981310 0.567054790 0.806933520 C22 C 0.557992710 0.567076830 0.907279520 C23 C 0.494605100 0.557238310 0.917615950 H1 H 0.553948760 0.551951620 0.549831960 H2 H 0.572979510 0.622054630 0.463499820 H3 H 0.624670040 0.490843770 0.498852190 H4 H 0.453703170 0.540287170 0.662695470 H5 H 0.610361510 0.703774120 0.406312440 H6 H 0.719193520 0.427454310 0.480792700 H7 H 0.359166150 0.531609270 0.825791810 H8 H 0.679975890 0.584328430 0.845388660 H9 H 0.705969430 0.656220430 0.775385640 H10 H 0.757660730 0.525009810 0.810739880 H11 H 0.586693690 0.574452830 0.974582270 H12 H 0.718394170 0.731528090 0.659669010 H13 H 0.827225700 0.455207540 0.734150550 H14 H 0.467199220 0.559362400 1.079148790 O1 O 0.679242510 0.764513410 0.481389650 O2 O 0.822181690 0.401582820 0.579221990 O3 O 0.349309100 0.538388530 1.032351990 N1 N 0.632216930 0.700516130 0.475409020 N2 N 0.734022160 0.442053990 0.545068190 N3 N 0.397264490 0.539466150 0.867776740 N4 N 0.690400250 0.715463620 0.611860020 N5 N 0.792205790 0.457001600 0.681518840 N6 N 0.455448000 0.554413810 1.004227670 #END data_T2_01604 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 24.8712 _cell_length_b 24.8712 _cell_length_c 24.8712 _cell_angle_alpha 118.5063 _cell_angle_beta 118.5063 _cell_angle_gamma 118.5063 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457140250 0.568547870 0.798126820 C2 C 0.551247640 0.598266390 0.871550510 C3 C 0.498016580 0.490158610 0.800249640 C4 C 0.602076650 0.540192800 0.887022380 C5 C 0.725454600 0.563486810 0.978164350 C6 C 0.482791270 0.638290990 0.888832910 C7 C 0.371984650 0.563841060 0.832071670 C8 C 0.418458760 0.647546990 0.933386210 C9 C 0.435557400 0.732983750 1.051356750 C10 C 0.528757820 0.661514150 0.826316760 C11 C 0.456618210 0.606582490 0.716986760 C12 C 0.541770550 0.709807600 0.765718090 C13 C 0.630256050 0.831267930 0.786641790 C14 C 0.736989740 0.849934640 1.079367070 C15 C 0.703514000 0.751369280 1.024573600 C16 C 0.807746690 0.801590200 1.111518970 C17 C 0.754697010 0.693651630 1.040401190 C18 C 0.635058580 0.791394820 1.041857010 C19 C 0.681718090 0.875275850 1.143344290 C20 C 0.571079390 0.801006070 1.086765430 C21 C 0.681025290 0.814618090 0.979340920 C22 C 0.766349840 0.918015530 1.028257690 C23 C 0.694390580 0.863266110 0.919096540 H1 H 0.338869130 0.449625090 0.679267820 H2 H 0.380420630 0.371919060 0.682064910 H3 H 0.254389500 0.445598780 0.713889010 H4 H 0.339023760 0.488336980 0.598806480 H5 H 0.493275400 0.353256700 0.752402280 H6 H 0.227872540 0.508435060 0.819407270 H7 H 0.406127320 0.598406410 0.577062650 H8 H 0.855262300 0.968855010 1.198227280 H9 H 0.925344200 0.919835780 1.229696330 H10 H 0.799316360 0.993518760 1.261523660 H11 H 0.883948820 1.036255540 1.146439760 H12 H 0.935936910 0.798349920 1.197263600 H13 H 0.670533710 0.953529310 1.264268430 H14 H 0.848788320 1.043500440 1.021924510 O1 O 0.751447170 0.533978190 0.986145590 O2 O 0.402856940 0.737799130 1.074149280 O3 O 0.636986910 0.855966500 0.755845130 N1 N 0.587809550 0.464570860 0.852702580 N2 N 0.339557370 0.609717660 0.915381970 N3 N 0.506281350 0.693881790 0.688700390 N4 N 0.826214830 0.704285880 1.092292570 N5 N 0.577962800 0.849432580 1.154972270 N6 N 0.744687060 0.933596970 0.928290780 #END data_T2_01605 loop_ _symmetry_equiv_pos_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 11.6867 _cell_length_b 17.8658 _cell_length_c 15.1652 _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 0.108748820 0.982111600 0.458407050 C2 C 0.127502630 1.016959800 0.367412600 C3 C 0.232878200 1.033870740 0.329581150 C4 C 0.231800860 1.065494510 0.245755920 C5 C 0.276293040 1.117452780 0.111130770 C6 C 0.030929050 1.036118150 0.508707520 C7 C 0.055086830 1.069152340 0.589709600 C8 C -0.027232610 1.116894990 0.624746130 C9 C -0.132676890 1.198589850 0.709485870 C10 C 0.038273610 0.911132410 0.443152770 C11 C 0.068628930 0.839070170 0.469001000 C12 C -0.007485380 0.781691070 0.448863780 C13 C -0.101474620 0.669374060 0.431770620 C14 C -0.080679280 1.008266550 0.376596130 C15 C 0.024434500 1.031190640 0.322899310 C16 C 0.023224040 1.062818260 0.239035000 C17 C 0.128493130 1.079758420 0.201139090 C18 C -0.072139710 1.050349190 0.464193960 C19 C -0.154569390 1.098100210 0.499162350 C20 C -0.130540530 1.131159140 0.580129280 C21 C -0.064795190 0.925363370 0.398639080 C22 C -0.141026170 0.868018010 0.378454390 C23 C -0.110792910 0.795954880 0.404247060 H1 H 0.188808160 0.971059410 0.492980510 H2 H 0.312475510 1.022872170 0.363959840 H3 H 0.134687860 1.058158530 0.624085310 H4 H 0.148234220 0.828082080 0.503373520 H5 H 0.403949530 1.086434540 0.201722000 H6 H 0.029531650 1.160709440 0.749521690 H7 H 0.058112240 0.676218130 0.495254990 H8 H -0.160734780 1.019321810 0.342018760 H9 H -0.056379000 1.073800980 0.204657150 H10 H -0.234168830 1.109087620 0.464781630 H11 H -0.220621780 0.879011240 0.344070840 H12 H 0.104315050 1.127805850 0.072314850 H13 H -0.270104340 1.202079800 0.620115890 H14 H -0.241523640 0.717589720 0.365849480 O1 O 0.329387980 1.142207160 0.049105640 O2 O -0.162391110 1.239755060 0.768609000 O3 O -0.124844610 0.603408740 0.434636750 N1 N 0.319303150 1.088739160 0.189989520 N2 N -0.030915130 1.158223430 0.702387650 N3 N -0.004197920 0.705043160 0.464576060 N4 N 0.157928180 1.111020460 0.120294470 N5 N -0.192289900 1.180505190 0.632692360 N6 N -0.165572840 0.727324700 0.394880620 #END data_T2_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 18.0563 _cell_length_b 18.2918 _cell_length_c 20.6541 _cell_angle_alpha 90.0 _cell_angle_beta 95.7491 _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 0.369499680 0.618797510 0.687729180 C2 C 0.373505250 0.688702170 0.647580310 C3 C 0.435572040 0.713887880 0.619421920 C4 C 0.427895120 0.778995860 0.584582020 C5 C 0.444183370 0.881741570 0.523207370 C6 C 0.344851520 0.642360310 0.753321060 C7 C 0.382824550 0.628579160 0.814098510 C8 C 0.351042970 0.654704800 0.868212310 C9 C 0.322841700 0.685497640 0.971000480 C10 C 0.305268570 0.573878460 0.654154590 C11 C 0.309965310 0.502526630 0.631524920 C12 C 0.244901930 0.471070500 0.602206780 C13 C 0.155277020 0.395592950 0.551010440 C14 C 0.245393210 0.689801140 0.675847070 C15 C 0.305978730 0.727335190 0.641115280 C16 C 0.298214180 0.792472740 0.606271110 C17 C 0.360211600 0.817718710 0.578101910 C18 C 0.277324620 0.680993670 0.746856060 C19 C 0.245465310 0.707164960 0.800947480 C20 C 0.283359380 0.693427860 0.861732340 C21 C 0.237741590 0.612511820 0.647689480 C22 C 0.172606860 0.581112020 0.618374100 C23 C 0.177218530 0.509793210 0.595726680 H1 H 0.421951640 0.588791590 0.692750170 H2 H 0.487719540 0.684044780 0.624411950 H3 H 0.434975020 0.598741050 0.819088540 H4 H 0.362119270 0.472694330 0.636515210 H5 H 0.530783560 0.806365860 0.546003890 H6 H 0.419691090 0.626697390 0.955959700 H7 H 0.266292910 0.361302080 0.571448660 H8 H 0.192943700 0.719811140 0.670824710 H9 H 0.246059230 0.822303200 0.601274830 H10 H 0.193313270 0.737000280 0.795951230 H11 H 0.120458150 0.610953110 0.613378430 H12 H 0.334473810 0.918678120 0.527208950 H13 H 0.223380410 0.739008340 0.937165300 H14 H 0.069982670 0.473613860 0.552655000 O1 O 0.471866690 0.927789060 0.491103390 O2 O 0.325949400 0.691798750 1.029553340 O3 O 0.124474290 0.343224490 0.524517170 N1 N 0.477399900 0.818817390 0.551045240 N2 N 0.373490950 0.650767280 0.934511720 N3 N 0.230000470 0.402513710 0.574865970 N4 N 0.371672800 0.879305540 0.540922780 N5 N 0.267764030 0.711255890 0.924389310 N6 N 0.124273400 0.463002230 0.564743390 #END data_T2_01607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.9847 _cell_length_b 29.6594 _cell_length_c 22.0055 _cell_angle_alpha 90.0 _cell_angle_beta 153.2058 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436117560 1.338497230 0.836023860 C2 C 0.470024720 1.388707540 0.870990070 C3 C 0.605619410 1.411085650 0.957816830 C4 C 0.613981920 1.457054270 0.976398820 C5 C 0.684984840 1.531595740 1.040516010 C6 C 0.400204280 1.319638850 0.871542180 C7 C 0.477091580 1.283929430 0.958850510 C8 C 0.426719280 1.271795600 0.977899160 C9 C 0.389313650 1.239104710 1.042861220 C10 C 0.283275930 1.335838060 0.682459830 C11 C 0.261861760 1.313765740 0.610781140 C12 C 0.113170280 1.315275640 0.470806790 C13 C -0.105689930 1.307767930 0.242277920 C14 C 0.209697870 1.380455640 0.714558980 C15 C 0.346829340 1.411537090 0.804900740 C16 C 0.355023840 1.457524100 0.823382480 C17 C 0.490500130 1.479936920 0.910155790 C18 C 0.277008250 1.342468560 0.805452600 C19 C 0.226493530 1.330368460 0.824414870 C20 C 0.303237460 1.294678270 0.911656340 C21 C 0.160079750 1.358667820 0.616370060 C22 C 0.011265190 1.360204450 0.476346420 C23 C -0.010311310 1.338158230 0.404563820 H1 H 0.531811970 1.320765720 0.887361200 H2 H 0.700753540 1.393452740 1.008845070 H3 H 0.572233840 1.266298690 1.009887160 H4 H 0.357013620 1.296137400 0.661827850 H5 H 0.833461780 1.483867270 1.114168330 H6 H 0.562763370 1.216088060 1.116304320 H7 H 0.109606930 1.278959340 0.383383450 H8 H 0.114010050 1.398189570 0.663227510 H9 H 0.259868750 1.475154400 0.772328270 H10 H 0.131346430 1.348000870 0.773368930 H11 H -0.083872680 1.377839090 0.425310490 H12 H 0.475314390 1.550236380 0.922036800 H13 H 0.204613620 1.282456350 0.924170810 H14 H -0.248541560 1.345327670 0.191251790 O1 O 0.758290070 1.566441770 1.094214100 O2 O 0.402732870 1.214728100 1.097006600 O3 O -0.192449970 1.297310460 0.134367420 N1 N 0.729403380 1.488996660 1.054138820 N2 N 0.476210700 1.238523970 1.056151920 N3 N 0.052325260 1.297320580 0.370592440 N4 N 0.536514840 1.524741190 0.950661820 N5 N 0.283322760 1.274268670 0.952675630 N6 N -0.140563070 1.333065330 0.267115710 #END data_T2_01608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5748 _cell_length_b 21.3305 _cell_length_c 41.6585 _cell_angle_alpha 90.0 _cell_angle_beta 140.7973 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325663870 0.622129150 0.403238890 C2 C 0.363844860 0.576430990 0.384824870 C3 C 0.521080840 0.565687730 0.407968310 C4 C 0.529670030 0.522029450 0.385222350 C5 C 0.610421870 0.455831480 0.363271380 C6 C 0.189938050 0.666571670 0.358844210 C7 C 0.200915870 0.731643350 0.360133620 C8 C 0.063206690 0.763814870 0.315530430 C9 C -0.126039920 0.837560520 0.253245940 C10 C 0.242324410 0.583335090 0.410220040 C11 C 0.297390170 0.578397500 0.454713710 C12 C 0.203789810 0.540539110 0.453326540 C13 C 0.095955270 0.485035290 0.470801670 C14 C 0.061152730 0.563570990 0.321595560 C15 C 0.219923910 0.544569470 0.340402670 C16 C 0.228326720 0.500877070 0.317607630 C17 C 0.385414560 0.490093800 0.340696890 C18 C 0.046016210 0.634709980 0.314421670 C19 C -0.091841140 0.666831930 0.269771990 C20 C -0.081049160 0.731879300 0.271004800 C21 C 0.098402530 0.551473290 0.365797520 C22 C 0.004634680 0.513586570 0.364352530 C23 C 0.059534610 0.508603520 0.408801200 H1 H 0.437456280 0.646876780 0.437743280 H2 H 0.632229410 0.590292230 0.442278570 H3 H 0.312069360 0.756247780 0.394442670 H4 H 0.408549240 0.603002110 0.489021300 H5 H 0.784384610 0.513721880 0.427770780 H6 H 0.110145450 0.863195970 0.327043820 H7 H 0.313406260 0.540450290 0.526216580 H8 H -0.050633980 0.538822160 0.287090680 H9 H 0.117173230 0.476267420 0.283302630 H10 H -0.202989840 0.642222250 0.235465790 H11 H -0.106509180 0.488977300 0.330044720 H12 H 0.365984900 0.421095480 0.298628690 H13 H -0.308256490 0.770570010 0.197901810 H14 H -0.104995870 0.447824920 0.397074090 O1 O 0.694846970 0.428092580 0.363443580 O2 O -0.190729570 0.887103820 0.231147120 O3 O 0.076253150 0.463193360 0.492748530 N1 N 0.663183410 0.500454340 0.397927990 N2 N 0.032518990 0.827346990 0.303707270 N3 N 0.222615310 0.525472690 0.490005110 N4 N 0.437844740 0.450568310 0.328375660 N5 N -0.192819420 0.777460980 0.234154790 N6 N -0.002723260 0.475586480 0.420452650 #END data_T2_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 31.3369 _cell_length_b 11.701 _cell_length_c 13.573 _cell_angle_alpha 90.0 _cell_angle_beta 94.4814 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410755670 1.190147790 0.283990900 C2 C 0.373766080 1.266687340 0.244169380 C3 C 0.369042980 1.315563750 0.150469430 C4 C 0.332961590 1.382830730 0.128289390 C5 C 0.280063370 1.498974650 0.056130860 C6 C 0.429959850 1.247313020 0.378664520 C7 C 0.472498750 1.279911070 0.398079040 C8 C 0.483689380 1.330882960 0.489042220 C9 C 0.518032880 1.416936340 0.625692100 C10 C 0.390388960 1.078775130 0.316170980 C11 C 0.399642080 0.969665770 0.283007880 C12 C 0.377536510 0.878898510 0.321373440 C13 C 0.350426980 0.703360810 0.360945530 C14 C 0.354968040 1.222826500 0.411262900 C15 C 0.343411990 1.284467680 0.313418300 C16 C 0.307298680 1.351731530 0.291330810 C17 C 0.302536920 1.400652380 0.197699260 C18 C 0.399605590 1.265093650 0.447913900 C19 C 0.410753750 1.316079360 0.538941750 C20 C 0.453264700 1.348704960 0.558452320 C21 C 0.360034630 1.096555660 0.385420330 C22 C 0.337897480 1.005833980 0.423869930 C23 C 0.347111900 0.896720040 0.390783180 H1 H 0.434332440 1.176340020 0.230200460 H2 H 0.392485030 1.301819400 0.096988550 H3 H 0.495940220 1.266175060 0.344595320 H4 H 0.423083010 0.955939590 0.229521050 H5 H 0.332871440 1.448412500 -0.019896810 H6 H 0.550733970 1.373295210 0.501541730 H7 H 0.397284380 0.720031890 0.259148990 H8 H 0.331390140 1.236640330 0.465049630 H9 H 0.283855100 1.365451340 0.344812480 H10 H 0.387309630 1.329807340 0.592420680 H11 H 0.314452950 1.019571830 0.477346250 H12 H 0.244627430 1.500102890 0.181420090 H13 H 0.462490340 1.424983650 0.702860080 H14 H 0.309040990 0.771722090 0.460467660 O1 O 0.259251910 1.558192060 -0.002882710 O2 O 0.545400860 1.459517690 0.681996940 O3 O 0.343851400 0.601504400 0.363620540 N1 N 0.318592530 1.443024110 0.043793400 N2 N 0.522376750 1.372775600 0.531534120 N3 N 0.378852790 0.761722670 0.304827870 N4 N 0.271066750 1.470862890 0.152217210 N5 N 0.474850940 1.400615120 0.639957800 N6 N 0.331326860 0.789561910 0.413251540 #END data_T2_01610 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.8963 _cell_length_b 14.2413 _cell_length_c 9.809 _cell_angle_alpha 90.0 _cell_angle_beta 79.2023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374323540 0.923550890 0.260753330 C2 C 0.363072910 0.833225530 0.196992460 C3 C 0.365942970 0.815073050 0.055893350 C4 C 0.354169460 0.728215120 0.018714260 C5 C 0.338826290 0.597909390 -0.095281600 C6 C 0.341876200 0.959974200 0.359351950 C7 C 0.326914810 1.048422110 0.354795820 C8 C 0.297308820 1.068188870 0.454199750 C9 C 0.249060090 1.134663940 0.592277100 C10 C 0.400213930 0.893867880 0.352388410 C11 C 0.434309660 0.926701450 0.341939720 C12 C 0.453773350 0.890834850 0.435440060 C13 C 0.496087630 0.854629180 0.562616610 C14 C 0.348276550 0.801326660 0.445692210 C15 C 0.348900740 0.766723280 0.297618100 C16 C 0.337114890 0.679798490 0.260579010 C17 C 0.339964380 0.661558220 0.119573780 C18 C 0.327703900 0.893471540 0.459978160 C19 C 0.298086410 0.913145990 0.559483410 C20 C 0.283103590 1.001531930 0.555059460 C21 C 0.386041670 0.827365080 0.453014660 C22 C 0.405481370 0.791426220 0.546626270 C23 C 0.439568310 0.824178110 0.536299420 H1 H 0.385331200 0.975204430 0.182589810 H2 H 0.376891520 0.866433410 -0.021815140 H3 H 0.337861640 1.099780120 0.277080850 H4 H 0.445254420 0.978057010 0.264217370 H5 H 0.361326240 0.716927600 -0.203649850 H6 H 0.279147320 1.208331010 0.425820470 H7 H 0.505300330 0.951943150 0.398640660 H8 H 0.337267960 0.749669840 0.523849110 H9 H 0.326172880 0.628437880 0.338297880 H10 H 0.287142720 0.861783120 0.637195970 H11 H 0.394535500 0.740061160 0.624332040 H12 H 0.320125610 0.523595280 0.088883780 H13 H 0.237946940 1.014999790 0.718356560 H14 H 0.464099390 0.758612240 0.691176460 O1 O 0.334275610 0.544355200 -0.186082770 O2 O 0.226341620 1.189784730 0.640695150 O3 O 0.523379170 0.853027720 0.604983290 N1 N 0.353153360 0.687971060 -0.109622190 N2 N 0.276281320 1.147618060 0.479163300 N3 N 0.487816720 0.907819910 0.453767720 N4 N 0.330963890 0.583847640 0.047928520 N5 N 0.254091660 1.043494460 0.636713590 N6 N 0.465627150 0.803696100 0.611318160 #END data_T2_01611 loop_ _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 21.4449 _cell_length_b 25.5548 _cell_length_c 11.5398 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425379230 0.882858860 0.372351010 C2 C 0.482740430 0.856753280 0.425888490 C3 C 0.491252370 0.845527410 0.542839210 C4 C 0.546964900 0.821538280 0.574338500 C5 C 0.629189080 0.782844790 0.669791240 C6 C 0.449333010 0.931107660 0.307744840 C7 C 0.429753920 0.982420850 0.325340750 C8 C 0.457364680 1.020981990 0.257453500 C9 C 0.487718870 1.097722830 0.169478670 C10 C 0.401475900 0.845181080 0.279418560 C11 C 0.341665100 0.824226950 0.273224030 C12 C 0.329036260 0.790500300 0.181547940 C13 C 0.285126110 0.733825130 0.049672570 C14 C 0.509340620 0.860150610 0.220275820 C15 C 0.528423810 0.844397710 0.343144050 C16 C 0.584178580 0.820394480 0.374526240 C17 C 0.592754500 0.809153950 0.491401710 C18 C 0.495016750 0.918752070 0.224999940 C19 C 0.522681180 0.957287600 0.157026190 C20 C 0.503154470 1.008597780 0.174516620 C21 C 0.447159650 0.832825380 0.196673640 C22 C 0.434591840 0.799093970 0.104910360 C23 C 0.374825720 0.778115980 0.098611300 H1 H 0.389896400 0.892455750 0.436625080 H2 H 0.455966130 0.855066530 0.606737090 H3 H 0.394471210 0.991960680 0.389244840 H4 H 0.306386480 0.833767820 0.337135260 H5 H 0.549109670 0.808295470 0.758507210 H6 H 0.419588610 1.096566210 0.300461600 H7 H 0.234123850 0.763411860 0.190800110 H8 H 0.544826340 0.850553260 0.156007620 H9 H 0.619455910 0.810848750 0.310616210 H10 H 0.557961970 0.947742600 0.093122230 H11 H 0.469876710 0.789550230 0.041013110 H12 H 0.681918350 0.772375870 0.517956870 H13 H 0.552396390 1.060646830 0.059909120 H14 H 0.366932220 0.727493140 -0.049751840 O1 O 0.661952680 0.764896350 0.745403470 O2 O 0.491829940 1.143519880 0.143781060 O3 O 0.248237730 0.705939540 -0.000241920 N1 N 0.570173160 0.805249630 0.680910080 N2 N 0.449027560 1.074895030 0.252472200 N3 N 0.275541670 0.763281900 0.149876740 N4 N 0.641700170 0.785904280 0.551356130 N5 N 0.520554890 1.055549780 0.122918700 N6 N 0.347068970 0.743936490 0.020323040 #END data_T2_01612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1621 _cell_length_b 20.2236 _cell_length_c 12.1653 _cell_angle_alpha 90.0 _cell_angle_beta 53.296 _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 0.718458320 0.080985910 0.275668830 C2 C 0.811585620 0.106593020 0.133225420 C3 C 0.855002330 0.074481350 0.009468560 C4 C 0.939877510 0.106118590 -0.109601120 C5 C 1.078444390 0.136669430 -0.331411630 C6 C 0.764398170 0.079278720 0.358477760 C7 C 0.768142850 0.024190880 0.424157250 C8 C 0.813325480 0.032850560 0.494576600 C9 C 0.878622440 0.020997990 0.622483410 C10 C 0.629792840 0.134658060 0.341048090 C11 C 0.520368310 0.126141670 0.392019480 C12 C 0.452357880 0.181384410 0.447715160 C13 C 0.308749040 0.255506080 0.548440470 C14 C 0.792180380 0.194415040 0.284063760 C15 C 0.851697690 0.168309950 0.137793360 C16 C 0.936595820 0.200021790 0.018759990 C17 C 0.980082820 0.167979020 -0.105022630 C18 C 0.804510640 0.140996000 0.363045650 C19 C 0.849737330 0.149732650 0.433448490 C20 C 0.853531130 0.094711020 0.499155080 C21 C 0.669905250 0.196375420 0.345615910 C22 C 0.601962430 0.251682660 0.401310800 C23 C 0.492563020 0.243244720 0.452293720 H1 H 0.687304610 0.033047430 0.272116310 H2 H 0.824012340 0.026819670 0.005947860 H3 H 0.737160830 -0.023472120 0.420627910 H4 H 0.489395640 0.078476970 0.388480390 H5 H 0.992832870 0.047046880 -0.286398390 H6 H 0.809884770 -0.058848920 0.586906480 H7 H 0.288182920 0.155843890 0.519084880 H8 H 0.823340260 0.242352950 0.287607330 H9 H 0.967564000 0.247689180 0.022294010 H10 H 0.880713340 0.197398720 0.436974100 H11 H 0.632947750 0.299347040 0.404827320 H12 H 1.109444970 0.226467360 -0.273119180 H13 H 0.926494890 0.120571790 0.600188820 H14 H 0.404794540 0.335264140 0.532366830 O1 O 1.143864070 0.136460050 -0.455166890 O2 O 0.903561610 -0.002625000 0.691874850 O3 O 0.218347070 0.279360680 0.602778160 N1 N 1.000611840 0.088505510 -0.247168400 N2 N 0.829499400 -0.010550140 0.569692220 N3 N 0.341501640 0.190264450 0.506292090 N4 N 1.063415670 0.185136480 -0.240016370 N5 N 0.892303970 0.086080740 0.576843590 N6 N 0.404306010 0.286895510 0.513443480 #END data_T2_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 17.6718 _cell_length_b 17.1595 _cell_length_c 23.7843 _cell_angle_alpha 90.0 _cell_angle_beta 63.1917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436518220 1.203478380 0.969398980 C2 C 0.514344630 1.153421260 0.930338690 C3 C 0.513291390 1.077518860 0.910078520 C4 C 0.591261440 1.041780440 0.874841290 C5 C 0.700665260 0.958275270 0.816355170 C6 C 0.444829330 1.227886820 1.028225640 C7 C 0.385314160 1.214604540 1.090296160 C8 C 0.404807090 1.241508400 1.137405630 C9 C 0.406284430 1.273619040 1.230888920 C10 C 0.446516020 1.278022420 0.931406660 C11 C 0.388435770 1.306878580 0.912045680 C12 C 0.409366980 1.375926200 0.877699790 C13 C 0.413501480 1.485814370 0.820846770 C14 C 0.577101050 1.274970030 0.942755610 C15 C 0.590835820 1.192320070 0.915842030 C16 C 0.668884750 1.156644060 0.880590320 C17 C 0.667930460 1.080769670 0.860310880 C18 C 0.521321020 1.266785800 1.013728950 C19 C 0.540909240 1.293730440 1.060807560 C20 C 0.481476280 1.280497610 1.122875340 C21 C 0.523007790 1.316921470 0.916909850 C22 C 0.544029940 1.386004050 0.882557390 C23 C 0.486035810 1.414915410 0.863169400 H1 H 0.377105660 1.173261680 0.980658620 H2 H 0.454214120 1.047483220 0.921271330 H3 H 0.326239730 1.184563540 1.101489180 H4 H 0.329364500 1.276831380 0.923239200 H5 H 0.573098670 0.925473710 0.849232730 H6 H 0.303588410 1.214178810 1.228739230 H7 H 0.310206950 1.408428100 0.853336550 H8 H 0.636516490 1.305182050 0.931494860 H9 H 0.727957380 1.186691790 0.869391040 H10 H 0.599984630 1.323772950 1.049608530 H11 H 0.603108400 1.416040590 0.871359150 H12 H 0.795470290 1.038558250 0.807088640 H13 H 0.525959130 1.327265010 1.186595570 H14 H 0.532577880 1.521513640 0.811193630 O1 O 0.739912140 0.901395500 0.788069150 O2 O 0.385923930 1.280598910 1.286525560 O3 O 0.394622190 1.535725500 0.793453240 N1 N 0.612933220 0.968189220 0.847771430 N2 N 0.360842600 1.238230010 1.202756480 N3 N 0.367021340 1.419939740 0.851629170 N4 N 0.732696360 1.029093590 0.825073760 N5 N 0.480606030 1.299133970 1.180058860 N6 N 0.486784870 1.480843860 0.828931380 #END data_T2_01614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3871 _cell_length_b 39.5659 _cell_length_c 9.6464 _cell_angle_alpha 90.0 _cell_angle_beta 76.2883 _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 0.177177180 0.350165290 0.664387600 C2 C 0.227156710 0.321768980 0.745688760 C3 C 0.359217360 0.313376720 0.735350430 C4 C 0.384324760 0.286584860 0.818568810 C5 C 0.477364440 0.245164700 0.931290980 C6 C 0.083678260 0.333531470 0.583729300 C7 C 0.095074690 0.335027830 0.437167060 C8 C -0.000517720 0.318129970 0.384138640 C9 C -0.130237290 0.294974250 0.245421290 C10 C 0.090536960 0.372820040 0.777589980 C11 C 0.107733360 0.407348630 0.794070430 C12 C 0.017950950 0.423490150 0.904130060 C13 C -0.101041220 0.461310970 1.066411710 C14 C -0.013153570 0.317439910 0.830846940 C15 C 0.123597400 0.303963110 0.836259440 C16 C 0.148564140 0.277157160 0.919583350 C17 C 0.280524720 0.268737610 0.909350140 C18 C -0.019881660 0.315725440 0.674300440 C19 C -0.115580550 0.298807850 0.621402040 C20 C -0.104317960 0.300282600 0.474919840 C21 C -0.013023010 0.355014030 0.868161370 C22 C -0.102920790 0.371128830 0.978304090 C23 C -0.085848910 0.405642960 0.994911230 H1 H 0.257619050 0.363995040 0.594037840 H2 H 0.439192250 0.327131510 0.665409360 H3 H 0.175055270 0.348780380 0.367224130 H4 H 0.187720450 0.421098560 0.724124810 H5 H 0.594488370 0.278537220 0.784121130 H6 H 0.038219920 0.324140980 0.156207960 H7 H 0.064971500 0.476417540 0.907837470 H8 H -0.093589590 0.303608460 0.901197500 H9 H 0.068580180 0.263408600 0.989539760 H10 H -0.195558980 0.285057080 0.691356550 H11 H -0.182893260 0.357375430 1.048255550 H12 H 0.293426020 0.226772800 1.047423990 H13 H -0.262844620 0.272377100 0.419510530 H14 H -0.236092830 0.424653210 1.171138560 O1 O 0.557404830 0.227219080 0.968474010 O2 O -0.173226040 0.287120050 0.143754400 O3 O -0.138078130 0.487123540 1.130978720 N1 N 0.501637820 0.271840860 0.834011330 N2 N -0.018677180 0.314493850 0.246667560 N3 N 0.006321110 0.456932370 0.949698830 N4 N 0.339493780 0.243962030 0.975819080 N5 N -0.180820840 0.286614810 0.388475120 N6 N -0.155822720 0.429053370 1.091506840 #END data_T2_01615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5002 _cell_length_b 27.8066 _cell_length_c 13.2288 _cell_angle_alpha 90.0 _cell_angle_beta 121.7645 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930723010 0.126682210 0.060139890 C2 C 0.925000610 0.170464970 0.128143270 C3 C 1.007510960 0.214819310 0.137492900 C4 C 0.986230330 0.250233360 0.203662310 C5 C 0.992305300 0.319497220 0.301002000 C6 C 1.011752610 0.085514090 0.150185200 C7 C 1.167246260 0.058423180 0.178087970 C8 C 1.218947140 0.022373550 0.262803540 C9 C 1.359691610 -0.040252450 0.394353500 C10 C 0.729081880 0.113179010 -0.028813170 C11 C 0.646876040 0.109369470 -0.151422830 C12 C 0.460819010 0.096611220 -0.217255980 C13 C 0.162757410 0.076974380 -0.363557250 C14 C 0.746015120 0.110759140 0.161201660 C15 C 0.824500710 0.161801130 0.183130920 C16 C 0.803080910 0.197196030 0.249345270 C17 C 0.885496710 0.241549410 0.258777770 C18 C 0.911252310 0.076850200 0.205173400 C19 C 0.962814100 0.040799810 0.289941580 C20 C 1.118213800 0.013689550 0.317919440 C21 C 0.628581270 0.104515160 0.026174920 C22 C 0.442445330 0.091746140 -0.039569660 C23 C 0.360085520 0.087927280 -0.162140710 H1 H 1.008788140 0.133413130 0.017430900 H2 H 1.085111480 0.221509240 0.095013830 H3 H 1.244855760 0.065115410 0.135615950 H4 H 0.724496500 0.116064280 -0.193886420 H5 H 1.125378920 0.315125350 0.204988330 H6 H 1.461710310 -0.014229500 0.290442510 H7 H 0.365922750 0.093103470 -0.403415590 H8 H 0.667955130 0.104030940 0.203915280 H9 H 0.725447570 0.190503980 0.291801250 H10 H 0.885189630 0.034110010 0.332404510 H11 H 0.364831980 0.085058640 0.002901870 H12 H 0.833210560 0.289938410 0.364845970 H13 H 1.169540260 -0.039417410 0.450298760 H14 H 0.073755230 0.067915480 -0.243557560 O1 O 1.023473810 0.360144810 0.339537680 O2 O 1.465209050 -0.072444680 0.451765360 O3 O 0.025963620 0.068536280 -0.459569650 N1 N 1.048849300 0.297436530 0.230599320 N2 N 1.363464710 -0.010632840 0.310544710 N3 N 0.338501840 0.089749640 -0.338472690 N4 N 0.891495190 0.283871490 0.316694030 N5 N 1.206111390 -0.024197730 0.396640100 N6 N 0.181147870 0.076184780 -0.252377530 #END data_T2_01616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.4965 _cell_length_b 13.0992 _cell_length_c 21.388 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100330580 0.199729970 0.862200130 C2 C 0.177748370 0.235807990 0.837380020 C3 C 0.210790750 0.207413090 0.780799760 C4 C 0.281929840 0.248828570 0.766630790 C5 C 0.396603530 0.294769870 0.721966890 C6 C 0.115979010 0.152025220 0.926214050 C7 C 0.097079620 0.053156720 0.944346830 C8 C 0.116258180 0.024090320 1.004909050 C9 C 0.135027200 -0.060036940 1.098162400 C10 C 0.053589880 0.296313480 0.874614740 C11 C -0.017753670 0.318787150 0.849340630 C12 C -0.051028290 0.411094720 0.866480800 C13 C -0.129063920 0.550976740 0.879592130 C14 C 0.168083420 0.323948640 0.937671540 C15 C 0.214612630 0.303395540 0.878444150 C16 C 0.285777740 0.344895160 0.864329590 C17 C 0.318879820 0.316573290 0.807790360 C18 C 0.152843600 0.219613090 0.967278470 C19 C 0.172067490 0.190640260 1.027877450 C20 C 0.153208340 0.091834950 1.046068790 C21 C 0.090454460 0.363901520 0.915679130 C22 C 0.057233830 0.456269730 0.932870870 C23 C -0.014078460 0.478839330 0.907640290 H1 H 0.071698750 0.147231350 0.830302790 H2 H 0.182313540 0.155221580 0.749085300 H3 H 0.068607750 0.000962260 0.912630950 H4 H -0.046219300 0.266588960 0.817623240 H5 H 0.320845260 0.193745100 0.677314970 H6 H 0.081364320 -0.131077670 1.021724820 H7 H -0.160396610 0.428308890 0.821613040 H8 H 0.196719770 0.376446320 0.969566740 H9 H 0.314242060 0.397100680 0.896043170 H10 H 0.200537080 0.242842860 1.059589660 H11 H 0.085709500 0.508468420 0.964581910 H12 H 0.428015470 0.390232360 0.796694510 H13 H 0.188533050 0.065409900 1.141105200 H14 H -0.053227060 0.624795270 0.940993750 O1 O 0.449727560 0.301434990 0.685937140 O2 O 0.135176910 -0.125193750 1.138299030 O3 O -0.182354020 0.609527060 0.875459350 N1 N 0.330042640 0.237136440 0.715384650 N2 N 0.106045520 -0.066703100 1.037537940 N3 N -0.120103570 0.456521450 0.850372610 N4 N 0.387761420 0.342959160 0.779679210 N5 N 0.163764770 0.039119360 1.101832440 N6 N -0.062384390 0.562344250 0.914667110 #END data_T2_01617 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 12.2724 _cell_length_b 9.5443 _cell_length_c 24.285 _cell_angle_alpha 90.0 _cell_angle_beta 102.6063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.783512280 0.707669130 0.655155850 C2 C 0.856254130 0.839328160 0.661389890 C3 C 0.967536500 0.845278390 0.657322870 C4 C 1.019288070 0.975732330 0.664301780 C5 C 1.140805920 1.162141890 0.672371550 C6 C 0.740260770 0.696193650 0.709481360 C7 C 0.753999430 0.581765200 0.745867940 C8 C 0.708174230 0.591811410 0.793304630 C9 C 0.649601120 0.555998850 0.876033010 C10 C 0.681552090 0.738952500 0.608021750 C11 C 0.645953410 0.660511230 0.559086630 C12 C 0.550786320 0.706559500 0.521179350 C13 C 0.401152260 0.737197190 0.446396400 C14 C 0.677549710 0.929161850 0.674799320 C15 C 0.798599590 0.959842430 0.672077880 C16 C 0.850259770 1.090420680 0.679063690 C17 C 0.961499530 1.096526830 0.675014580 C18 C 0.682605960 0.816708720 0.720169510 C19 C 0.636721640 0.826910240 0.767608960 C20 C 0.650385690 0.712606120 0.804017630 C21 C 0.623897240 0.859467730 0.618709820 C22 C 0.528676280 0.905654780 0.580827670 C23 C 0.492997830 0.827353710 0.531892100 H1 H 0.828298340 0.614062830 0.646854590 H2 H 1.012055210 0.752201830 0.649063180 H3 H 0.798525600 0.488692720 0.737610760 H4 H 0.690488240 0.567443180 0.550832560 H5 H 1.189942130 0.957920650 0.656209890 H6 H 0.740233010 0.402989580 0.842659180 H7 H 0.512800920 0.568897120 0.449326270 H8 H 0.632770360 1.022772860 0.683101700 H9 H 0.805724890 1.183493140 0.687312790 H10 H 0.592194080 0.919986640 0.775860550 H11 H 0.484156960 0.998735360 0.589082530 H12 H 1.022331980 1.308274230 0.687281520 H13 H 0.572620480 0.753341660 0.873730510 H14 H 0.345189230 0.919249210 0.480398490 O1 O 1.223868310 1.231730180 0.673869820 O2 O 0.633193420 0.502858660 0.918754850 O3 O 0.334486910 0.720777400 0.402136270 N1 N 1.126994610 1.018417180 0.662935890 N2 N 0.706356880 0.499350540 0.837342300 N3 N 0.493601460 0.654512300 0.469434770 N4 N 1.036724200 1.207107870 0.679670120 N5 N 0.616087040 0.688041600 0.854076800 N6 N 0.403331410 0.843203600 0.486169110 #END data_T2_01618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.3874 _cell_length_b 15.4735 _cell_length_c 25.572 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243219110 0.346328060 0.994731630 C2 C 0.278052950 0.433495770 1.011992440 C3 C 0.269233700 0.470705170 1.061218860 C4 C 0.305721080 0.550802140 1.069213500 C5 C 0.353268180 0.679918520 1.101969130 C6 C 0.190871020 0.364689330 0.946466350 C7 C 0.108721280 0.344039690 0.940583480 C8 C 0.071867300 0.366256570 0.893454640 C9 C -0.015932870 0.388542220 0.824478610 C10 C 0.315870750 0.292950070 0.975562180 C11 C 0.338845440 0.211996070 0.994159100 C12 C 0.407144340 0.173898070 0.971519580 C13 C 0.513416070 0.084869890 0.947742820 C14 C 0.323834840 0.422601000 0.921360000 C15 C 0.321916060 0.474995800 0.972070810 C16 C 0.358457130 0.555121960 0.980013020 C17 C 0.349686210 0.592398660 1.029199090 C18 C 0.234734320 0.406189740 0.906544470 C19 C 0.197945700 0.428457500 0.859376880 C20 C 0.115832310 0.407853320 0.853440100 C21 C 0.359734200 0.334450470 0.935640300 C22 C 0.428069190 0.296413430 0.912952870 C23 C 0.451109400 0.215494440 0.931505240 H1 H 0.209148640 0.314095710 1.025741380 H2 H 0.235363280 0.438646800 1.092050260 H3 H 0.074848950 0.311987380 0.971416330 H4 H 0.304970570 0.179950810 1.024993530 H5 H 0.283617960 0.594628340 1.147836970 H6 H -0.054384090 0.327864480 0.893791790 H7 H 0.430240260 0.049868790 1.006648650 H8 H 0.357905100 0.454838470 0.890352080 H9 H 0.392338630 0.587165670 0.949181040 H10 H 0.231825290 0.460507150 0.828546290 H11 H 0.461946030 0.328470010 0.882123640 H12 H 0.411134740 0.715275480 1.031778840 H13 H 0.073132710 0.448509950 0.777732920 H14 H 0.557756070 0.170515190 0.890589640 O1 O 0.367385990 0.739735280 1.131106510 O2 O -0.076554440 0.389349260 0.797432610 O3 O 0.559971860 0.024227080 0.945667350 N1 N 0.308917900 0.604978650 1.112546790 N2 N -0.007247570 0.355462810 0.874919300 N3 N 0.446045350 0.095419210 0.980472130 N4 N 0.377594990 0.669955710 1.050041050 N5 N 0.061429340 0.420440410 0.812413620 N6 N 0.514722540 0.160396730 0.917966440 #END data_T2_01619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4316 _cell_length_b 18.8009 _cell_length_c 24.1904 _cell_angle_alpha 90.0 _cell_angle_beta 37.4893 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.997726990 0.595989680 0.697819810 C2 C 0.768709670 0.619062380 0.768163680 C3 C 0.696441200 0.688854000 0.790036890 C4 C 0.481184980 0.698783890 0.856199220 C5 C 0.146316450 0.743249460 0.958989970 C6 C 1.000180810 0.548430180 0.748283690 C7 C 1.122572770 0.558821070 0.753448610 C8 C 1.102033700 0.509332300 0.802889970 C9 C 1.126541310 0.444136690 0.874808460 C10 C 1.050373780 0.547627030 0.630867480 C11 C 1.214914690 0.557358830 0.537309970 C12 C 1.236523070 0.507215120 0.488006880 C13 C 1.338808940 0.440812990 0.377684800 C14 C 0.743390650 0.489463060 0.776589220 C15 C 0.630325340 0.561101040 0.811022050 C16 C 0.414948590 0.570953050 0.877216700 C17 C 0.342478870 0.640687820 0.899157230 C18 C 0.861795430 0.490468490 0.791142480 C19 C 0.841076870 0.440918990 0.840629420 C20 C 0.963327160 0.451236120 0.845848280 C21 C 0.911988280 0.489665330 0.673726210 C22 C 0.933420440 0.439457350 0.624490390 C23 C 1.097817350 0.449119160 0.530964720 H1 H 1.105210480 0.641012230 0.664532080 H2 H 0.803328690 0.733615350 0.756928110 H3 H 1.229448360 0.603585430 0.720345880 H4 H 1.321776740 0.602126600 0.504214380 H5 H 0.408667900 0.810556360 0.877949880 H6 H 1.306082260 0.536713900 0.800873430 H7 H 1.500371890 0.533682470 0.345768340 H8 H 0.635895830 0.444443510 0.809881430 H9 H 0.308084150 0.526186650 0.910307960 H10 H 0.734200800 0.396155510 0.873726630 H11 H 0.826531290 0.394697020 0.657594780 H12 H 0.006363060 0.642054130 1.002545870 H13 H 0.903781110 0.368210530 0.925468010 H14 H 1.098069550 0.365179250 0.470364180 O1 O -0.000309980 0.783846060 1.003892860 O2 O 1.178402820 0.424167340 0.902648760 O3 O 1.433570420 0.420191500 0.304902130 N1 N 0.358704040 0.759816260 0.893567640 N2 N 1.198110200 0.503673480 0.821482500 N3 N 1.379885000 0.500825820 0.395782720 N4 N 0.142034050 0.669065520 0.960671420 N5 N 0.981439160 0.412922930 0.888586860 N6 N 1.163213880 0.410075170 0.462886920 #END data_T2_01620 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 21.8671 _cell_length_b 21.8671 _cell_length_c 21.8671 _cell_angle_alpha 116.4677 _cell_angle_beta 116.4677 _cell_angle_gamma 116.4677 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694285880 0.789324140 0.403019160 C2 C 0.586701310 0.697300440 0.274176900 C3 C 0.555900110 0.616677040 0.188713110 C4 C 0.454167930 0.539861120 0.076032360 C5 C 0.297385390 0.396435830 -0.120055190 C6 C 0.757900140 0.904473030 0.461131260 C7 C 0.871085060 0.998091640 0.532895980 C8 C 0.913370950 1.095557510 0.577486490 C9 C 1.022378330 1.273772170 0.671655930 C10 C 0.651962860 0.770841990 0.440667190 C11 C 0.676031870 0.752050900 0.495181200 C12 C 0.629172780 0.737070000 0.522507200 C13 C 0.573649240 0.707747380 0.584806940 C14 C 0.568104800 0.796123420 0.354638490 C15 C 0.518046170 0.701000080 0.247853130 C16 C 0.416246230 0.624202350 0.135166760 C17 C 0.385353120 0.543569260 0.049647340 C18 C 0.689244590 0.908172740 0.434807260 C19 C 0.731429540 1.005616840 0.479348830 C20 C 0.844556150 1.099265860 0.551101410 C21 C 0.583307130 0.774541550 0.414343110 C22 C 0.536377310 0.759576280 0.441634460 C23 C 0.560358120 0.740778150 0.496122280 H1 H 0.747611350 0.786448220 0.423462400 H2 H 0.608922060 0.613818190 0.209048720 H3 H 0.924104580 0.995230100 0.553224690 H4 H 0.729048940 0.749186620 0.515502150 H5 H 0.425386820 0.424543260 -0.039635890 H6 H 1.089123110 1.227750620 0.685186930 H7 H 0.678291180 0.709530760 0.605647730 H8 H 0.514775410 0.798994750 0.334188010 H9 H 0.363221650 0.627057280 0.114841400 H10 H 0.678402630 1.008469180 0.459016750 H11 H 0.483348380 0.762426520 0.421295130 H12 H 0.225795650 0.435298320 -0.116163480 H13 H 0.889533270 1.238507380 0.608661830 H14 H 0.478701940 0.720288340 0.529122360 O1 O 0.229805590 0.316207590 -0.221055910 O2 O 1.101583150 1.371171750 0.730961720 O3 O 0.561971350 0.690510510 0.626477930 N1 N 0.399083320 0.450464750 -0.027775670 N2 N 1.019927750 1.201767930 0.650200160 N3 N 0.635673350 0.717071090 0.575833070 N4 N 0.291589060 0.456257170 -0.068991160 N5 N 0.912433310 1.207560220 0.608984120 N6 N 0.528178650 0.722863180 0.534616990 #END data_T2_01621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.4495 _cell_length_b 13.0312 _cell_length_c 12.4102 _cell_angle_alpha 90.0 _cell_angle_beta 138.0324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370838640 1.123310430 0.080255970 C2 C 0.395088180 1.147044170 0.041191440 C3 C 0.419824950 1.077832330 0.048339060 C4 C 0.439394780 1.114559540 0.007914170 C5 C 0.477778470 1.136095060 -0.045892550 C6 C 0.388410300 1.199332320 0.211585320 C7 C 0.407537020 1.174098310 0.362057960 C8 C 0.421490270 1.254814140 0.464977330 C9 C 0.449501940 1.357527700 0.675699670 C10 C 0.322713730 1.152452280 -0.069923400 C11 C 0.286602200 1.087788380 -0.156192440 C12 C 0.245304900 1.129061490 -0.290077950 C13 C 0.171347110 1.158978680 -0.516405490 C14 C 0.361629140 1.311803860 -0.004404000 C15 C 0.390077210 1.249603660 -0.004872200 C16 C 0.409632070 1.286451950 -0.045360510 C17 C 0.434372160 1.217357440 -0.038256650 C18 C 0.383399380 1.301892510 0.165521610 C19 C 0.397344070 1.382720070 0.268357340 C20 C 0.416467760 1.357612330 0.418806890 C21 C 0.317702760 1.255012490 -0.115987400 C22 C 0.276409360 1.296409050 -0.249892200 C23 C 0.240282250 1.231859150 -0.336248750 H1 H 0.374732010 1.043647690 0.116036360 H2 H 0.423690140 0.998623450 0.083901160 H3 H 0.411405430 1.094889320 0.397625500 H4 H 0.290474410 1.008579330 -0.120618000 H5 H 0.475636040 0.993900150 0.028144200 H6 H 0.449744570 1.196622370 0.688756710 H7 H 0.195099520 1.014845790 -0.402623420 H8 H 0.357738100 1.391465850 -0.040182810 H9 H 0.405757380 1.365658040 -0.080949430 H10 H 0.393472530 1.461926090 0.232773820 H11 H 0.272541610 1.375615310 -0.285468340 H12 H 0.461068500 1.292056080 -0.105769820 H13 H 0.435176260 1.494778760 0.554842280 H14 H 0.180531910 1.313002580 -0.536535470 O1 O 0.500361950 1.119603500 -0.062858330 O2 O 0.466350270 1.385866090 0.804804320 O3 O 0.131892720 1.147111110 -0.628659010 N1 N 0.465672040 1.067506320 0.002193230 N2 N 0.441459340 1.257129580 0.620129970 N3 N 0.203268270 1.087108260 -0.400695900 N4 N 0.457826280 1.228084880 -0.069929360 N5 N 0.433613850 1.417708250 0.548007930 N6 N 0.195422670 1.247686980 -0.472818500 #END data_T2_01622 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.5913 _cell_length_b 9.4641 _cell_length_c 22.1527 _cell_angle_alpha 47.4631 _cell_angle_beta 67.6406 _cell_angle_gamma 83.3941 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198860070 0.046367320 0.226543660 C2 C 0.125455110 0.096892200 0.179042740 C3 C 0.122468680 0.031608800 0.139127930 C4 C 0.049655390 0.094332460 0.099189620 C5 C -0.054229880 0.154241830 0.025469310 C6 C 0.263121030 0.242142430 0.179042740 C7 C 0.375922980 0.299038590 0.139115000 C8 C 0.418919530 0.483957580 0.099174280 C9 C 0.528760040 0.769359250 0.025463060 C10 C 0.123039200 -0.044222610 0.321550810 C11 C 0.118023260 -0.228144640 0.401448440 C12 C 0.043168030 -0.284108190 0.481360650 C13 C -0.064502070 -0.443280570 0.628848330 C14 C 0.074627160 0.274096350 0.226533400 C15 C 0.057859900 0.220799700 0.179037290 C16 C -0.015029090 0.283653200 0.139116700 C17 C -0.018097040 0.218527930 0.099184190 C18 C 0.195525480 0.366050970 0.179037140 C19 C 0.238423660 0.551085610 0.139103700 C20 C 0.351167180 0.608153820 0.099168580 C21 C 0.055443450 0.079685760 0.321545330 C22 C -0.019475100 0.023901300 0.401437010 C23 C -0.024584270 -0.159913070 0.481355270 H1 H 0.251363480 -0.049875600 0.226545700 H2 H 0.174668420 -0.064100540 0.139142030 H3 H 0.428123220 0.203335970 0.139122750 H4 H 0.170224450 -0.323839050 0.401448630 H5 H 0.060160780 -0.025363950 0.042469150 H6 H 0.593889040 0.537768780 0.042471820 H7 H 0.050745010 -0.572406050 0.594860950 H8 H 0.022122310 0.370342040 0.226526910 H9 H -0.067238500 0.379333280 0.139122190 H10 H 0.186214800 0.646772350 0.139102930 H11 H -0.071682680 0.119596920 0.401428650 H12 H -0.136348930 0.334853980 0.042453150 H13 H 0.397379860 0.897986150 0.042457250 H14 H -0.145763170 -0.212186090 0.594844960 O1 O -0.092891460 0.153033030 -0.015239750 O2 O 0.608124650 0.892660690 -0.015226500 O3 O -0.105267030 -0.565486600 0.710297240 N1 N 0.026115330 0.058083100 0.054369310 N2 N 0.525357510 0.584841240 0.054360330 N3 N 0.017335200 -0.453569410 0.571054180 N4 N -0.079719420 0.252086330 0.054360880 N5 N 0.419522830 0.778845230 0.054351310 N6 N -0.088499820 -0.259565740 0.571045430 #END data_T2_01623 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 15.7755 _cell_length_b 11.816 _cell_length_c 15.8176 _cell_angle_alpha 90.0 _cell_angle_beta 119.9977 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697921520 0.655162150 0.979942090 C2 C 0.749413130 0.756151900 0.964594580 C3 C 0.778585190 0.763667880 0.895024900 C4 C 0.824529350 0.863185590 0.892754920 C5 C 0.902023460 1.006683500 0.859193240 C6 C 0.761815540 0.619969170 1.086739110 C7 C 0.801432250 0.512949380 1.119902070 C8 C 0.857812620 0.497906270 1.220386490 C9 C 0.954552170 0.429977440 1.376454690 C10 C 0.602907550 0.701297120 0.970374580 C11 C 0.508906510 0.662692860 0.905666300 C12 C 0.431637580 0.716087510 0.908249780 C13 C 0.281715440 0.774471500 0.883629430 C14 C 0.727731080 0.818836710 1.099690160 C15 C 0.765632420 0.845207310 1.029749670 C16 C 0.811577510 0.944818590 1.027558940 C17 C 0.840786310 0.952448080 0.958061430 C18 C 0.778035090 0.709025120 1.151894690 C19 C 0.834425000 0.694102130 1.252437410 C20 C 0.874069900 0.587168830 1.285693310 C21 C 0.619126980 0.790353230 1.035530080 C22 C 0.541899220 0.843844430 1.038201080 C23 C 0.447894430 0.805349800 0.973556140 H1 H 0.685325490 0.585990560 0.929332570 H2 H 0.766048320 0.694890230 0.844701510 H3 H 0.788901950 0.444173790 1.069578770 H4 H 0.496384050 0.593919340 0.855343350 H5 H 0.862458610 0.854447140 0.779746870 H6 H 0.910540100 0.326468380 1.253300970 H7 H 0.294567330 0.641869220 0.802107990 H8 H 0.740331530 0.888011500 1.150298150 H9 H 0.824093400 1.013597930 1.077874860 H10 H 0.846947340 0.762883450 1.302753440 H11 H 0.554429490 0.912627550 1.088517910 H12 H 0.909610670 1.113344930 0.969162470 H13 H 0.957690780 0.585365130 1.442717280 H14 H 0.341719580 0.900765540 0.991525200 O1 O 0.940329230 1.061281120 0.822627060 O2 O 1.003471040 0.367812730 1.444609160 O3 O 0.194433720 0.782079770 0.851989520 N1 N 0.862134990 0.898226350 0.834128570 N2 N 0.907121570 0.404366820 1.277084170 N3 N 0.330954970 0.699362890 0.855068180 N4 N 0.887529600 1.037661520 0.936142570 N5 N 0.932516790 0.543802190 1.379098290 N6 N 0.356349930 0.838798510 0.957082200 #END data_T2_01624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3837 _cell_length_b 32.5393 _cell_length_c 9.6275 _cell_angle_alpha 90.0 _cell_angle_beta 54.7399 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241873350 0.831524070 0.151061360 C2 C 0.378879910 0.815518670 0.009180860 C3 C 0.404877860 0.782932670 -0.099692580 C4 C 0.536899210 0.773074680 -0.221027300 C5 C 0.734275360 0.744950320 -0.439509160 C6 C 0.235107970 0.829539700 0.314671070 C7 C 0.140194550 0.808740860 0.462729790 C8 C 0.151272300 0.810677290 0.598385300 C9 C 0.125434210 0.804324580 0.854183370 C10 C 0.240604820 0.877181630 0.114184900 C11 C 0.150347550 0.896438490 0.093596870 C12 C 0.166089330 0.938438880 0.060550540 C13 C 0.148864400 1.006027260 0.004984200 C14 C 0.430476950 0.871976700 0.128925820 C15 C 0.481499140 0.837529060 -0.002862930 C16 C 0.613619320 0.827704630 -0.124191590 C17 C 0.639757060 0.795136240 -0.233099220 C18 C 0.337727910 0.851550170 0.302627300 C19 C 0.348938360 0.853513250 0.438230240 C20 C 0.254130400 0.832738800 0.586313670 C21 C 0.343224890 0.899192140 0.102140880 C22 C 0.359090120 0.941210610 0.069097820 C23 C 0.268946920 0.960500410 0.048478660 H1 H 0.162167470 0.814426640 0.160413030 H2 H 0.325619180 0.765937690 -0.090393650 H3 H 0.060941620 0.791743180 0.472024900 H4 H 0.071101090 0.879437610 0.102888160 H5 H 0.551470920 0.721981720 -0.373036450 H6 H -0.005932500 0.776342570 0.811347630 H7 H 0.015540990 0.960995790 0.033870380 H8 H 0.510188720 0.889072070 0.119567520 H9 H 0.692868700 0.844707140 -0.133496760 H10 H 0.428193390 0.870513110 0.428921400 H11 H 0.438351320 0.958207300 0.059786040 H12 H 0.849800950 0.785969140 -0.408050030 H13 H 0.292395620 0.840330710 0.776336510 H14 H 0.313869500 1.024983430 -0.001139520 O1 O 0.814872310 0.723327660 -0.556829070 O2 O 0.082750890 0.794731250 0.998787330 O3 O 0.110965910 1.037258920 -0.022397750 N1 N 0.596745880 0.743065930 -0.346837660 N2 N 0.075369680 0.793909380 0.761010430 N3 N 0.095430600 0.966632720 0.033826340 N4 N 0.757418080 0.777527870 -0.365694940 N5 N 0.236042380 0.828371110 0.742152950 N6 N 0.256103450 1.001094580 0.014968530 #END data_T2_01625 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 22.2188 _cell_length_b 40.4358 _cell_length_c 11.3512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394892230 0.356400290 0.402108800 C2 C 0.351913650 0.340517700 0.490888300 C3 C 0.343647960 0.350392680 0.607223860 C4 C 0.302241880 0.332669810 0.674050840 C5 C 0.240298790 0.312004700 0.819017570 C6 C 0.436148660 0.328669140 0.358744370 C7 C 0.498731020 0.328576240 0.363954060 C8 C 0.528186690 0.300884990 0.319618150 C9 C 0.597018520 0.261826550 0.259418960 C10 C 0.356290030 0.366441770 0.296413960 C11 C 0.351704810 0.398111920 0.249244890 C12 C 0.313973210 0.402191900 0.152525740 C13 C 0.258802130 0.421770340 -0.004346880 C14 C 0.335932270 0.307302550 0.313973060 C15 C 0.319833500 0.313803600 0.442933340 C16 C 0.278392590 0.296052620 0.509677380 C17 C 0.270087110 0.305893620 0.625984410 C18 C 0.404068350 0.301954840 0.310789220 C19 C 0.433474900 0.274235600 0.266406750 C20 C 0.496031980 0.274108650 0.271551780 C21 C 0.324209610 0.339727460 0.248458770 C22 C 0.286449170 0.343771550 0.151698120 C23 C 0.281818500 0.375415760 0.104459350 H1 H 0.419809740 0.377149950 0.439361180 H2 H 0.368421320 0.371026410 0.644250630 H3 H 0.523504420 0.349208780 0.400989150 H4 H 0.376478470 0.418743030 0.286289570 H5 H 0.297501040 0.352513140 0.849770350 H6 H 0.624078900 0.306576490 0.337445420 H7 H 0.314433700 0.453004240 0.095993500 H8 H 0.311013680 0.286552220 0.276728190 H9 H 0.253614140 0.275423270 0.472632790 H10 H 0.408696510 0.253605080 0.229370300 H11 H 0.261671270 0.323139520 0.114670840 H12 H 0.204239070 0.274851150 0.710358380 H13 H 0.530817310 0.228914670 0.198030810 H14 H 0.221172690 0.375342050 -0.043420160 O1 O 0.214970100 0.307986130 0.912344770 O2 O 0.643908530 0.247653160 0.239426850 O3 O 0.237205050 0.439976570 -0.077692420 N1 N 0.283382650 0.335771620 0.790328500 N2 N 0.588858700 0.292801000 0.311122420 N3 N 0.299237280 0.429764600 0.085250350 N4 N 0.233154310 0.293945060 0.715244840 N5 N 0.538630380 0.250974300 0.236039390 N6 N 0.249008790 0.387937930 0.010167130 #END data_T2_01626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7975 _cell_length_b 15.1891 _cell_length_c 28.4769 _cell_angle_alpha 90.0 _cell_angle_beta 85.5992 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085748730 0.648571930 0.406872010 C2 C 0.024536960 0.615694080 0.382250860 C3 C -0.042101410 0.643717890 0.391423870 C4 C -0.090733870 0.605610290 0.365085620 C5 C -0.188358690 0.564137340 0.331985900 C6 C 0.118064190 0.566946190 0.427244190 C7 C 0.130079500 0.553963220 0.474261530 C8 C 0.160124720 0.474844580 0.485773430 C9 C 0.207708060 0.357694630 0.522524740 C10 C 0.136576590 0.682629780 0.367908810 C11 C 0.164135950 0.766928320 0.365024360 C12 C 0.209723600 0.785116800 0.326620860 C13 C 0.285988660 0.847556940 0.271247350 C14 C 0.117814070 0.530921610 0.343687960 C15 C 0.041983880 0.551680470 0.347872350 C16 C -0.006612250 0.513505660 0.321493400 C17 C -0.073246430 0.541447900 0.330627170 C18 C 0.135511160 0.502932070 0.392865500 C19 C 0.165568910 0.423749610 0.404330290 C20 C 0.177612160 0.410681860 0.451314990 C21 C 0.154023570 0.618615720 0.333530050 C22 C 0.199625190 0.636715310 0.295093580 C23 C 0.227211050 0.720954580 0.292162470 H1 H 0.072194730 0.698293300 0.433575250 H2 H -0.055571040 0.693162380 0.417972240 H3 H 0.116605110 0.603404570 0.500810670 H4 H 0.150656140 0.816365910 0.391574520 H5 H -0.189201950 0.659351200 0.385615430 H6 H 0.173404470 0.470356500 0.560053270 H7 H 0.245053910 0.918825040 0.330005630 H8 H 0.131363540 0.481198710 0.316984660 H9 H 0.006866470 0.464073670 0.294940010 H10 H 0.179043000 0.374314530 0.377777680 H11 H 0.213094140 0.587276200 0.268542090 H12 H -0.138481360 0.473253890 0.285671860 H13 H 0.224126660 0.284259550 0.460109710 H14 H 0.295775670 0.732727000 0.230062530 O1 O -0.247098870 0.558951020 0.323221580 O2 O 0.229168090 0.310723630 0.552333000 O3 O 0.323267080 0.899759120 0.250178350 N1 N -0.160332480 0.617937090 0.365115570 N2 N 0.178835570 0.441148570 0.528283460 N3 N 0.245871150 0.860628840 0.313109260 N4 N -0.133015650 0.517710300 0.311288690 N5 N 0.206152050 0.340921440 0.474456630 N6 N 0.273187700 0.760401820 0.259282290 #END data_T2_01627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.6366 _cell_length_b 12.339 _cell_length_c 18.2145 _cell_angle_alpha 90.0 _cell_angle_beta 47.4883 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143043210 0.494097240 0.299980990 C2 C 0.204758330 0.515776420 0.239141050 C3 C 0.231890440 0.506972160 0.273510760 C4 C 0.288462390 0.530262640 0.206241370 C5 C 0.380019720 0.559258230 0.126468450 C6 C 0.119616120 0.597815160 0.294303670 C7 C 0.075142600 0.658021760 0.375069430 C8 C 0.060090570 0.750329250 0.354203800 C9 C 0.019460700 0.906683150 0.360070680 C10 C 0.140562780 0.407721900 0.242831060 C11 C 0.113721950 0.308072990 0.280303540 C12 C 0.116311000 0.240483490 0.216132610 C13 C 0.108242280 0.101731000 0.142073550 C14 C 0.195405720 0.551180730 0.119144580 C15 C 0.233248750 0.546835530 0.140747790 C16 C 0.289843870 0.570150570 0.073365740 C17 C 0.317019070 0.561393890 0.107619350 C18 C 0.148106730 0.628874630 0.195909820 C19 C 0.133096730 0.721200830 0.174922270 C20 C 0.088647280 0.781460900 0.255581660 C21 C 0.169053440 0.438781240 0.144437080 C22 C 0.171675690 0.371251920 0.080157570 C23 C 0.144867590 0.271614630 0.117510790 H1 H 0.120914920 0.469973510 0.376406900 H2 H 0.209885350 0.482974790 0.349499190 H3 H 0.053140120 0.634029430 0.451057860 H4 H 0.091722390 0.284086840 0.356292140 H5 H 0.320794660 0.511015150 0.276511480 H6 H -0.009301570 0.829076920 0.490375050 H7 H 0.071990370 0.092143410 0.290793150 H8 H 0.217536940 0.575306920 0.042717940 H9 H 0.311845900 0.594127520 -0.002625910 H10 H 0.155101310 0.745182790 0.098930620 H11 H 0.193682970 0.395240380 0.004166150 H12 H 0.403620780 0.601308730 -0.009532700 H13 H 0.073523550 0.919369820 0.204331020 H14 H 0.154815510 0.182438040 0.004749430 O1 O 0.422695770 0.566674470 0.109646220 O2 O -0.010867910 0.984419950 0.390541820 O3 O 0.095909920 0.016503770 0.128401140 N1 N 0.327432850 0.529670780 0.215430880 N2 N 0.018670590 0.827190120 0.415475490 N3 N 0.094694710 0.137891240 0.228800200 N4 N 0.372040650 0.578300250 0.061375350 N5 N 0.063278600 0.875820100 0.261419930 N6 N 0.139302790 0.186520940 0.074744400 #END data_T2_01628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.0269 _cell_length_b 26.6227 _cell_length_c 20.3162 _cell_angle_alpha 33.7065 _cell_angle_beta 36.0707 _cell_angle_gamma 27.5881 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808027180 0.870239340 0.344825970 C2 C 0.837869610 0.860043140 0.265663550 C3 C 0.722542630 0.955134470 0.177532600 C4 C 0.774102320 0.927061880 0.114977110 C5 C 0.796360220 0.929025730 -0.011629660 C6 C 0.741044100 0.796307100 0.479090400 C7 C 0.544259710 0.837796620 0.570463420 C8 C 0.514364230 0.756105540 0.687451730 C9 C 0.386314620 0.659115270 0.892193550 C10 C 1.048275250 0.804500900 0.320848000 C11 C 1.109844250 0.852894260 0.279115920 C12 C 1.338365290 0.778113130 0.262956800 C13 C 1.687249620 0.693877540 0.221956330 C14 C 1.104999680 0.651087300 0.390351760 C15 C 0.999452830 0.740802240 0.290434280 C16 C 1.051224260 0.712582680 0.227919360 C17 C 0.936061270 0.807543780 0.139805340 C18 C 0.902628060 0.677065450 0.503861380 C19 C 0.872944730 0.595242360 0.620850530 C20 C 0.676322970 0.636587180 0.712280260 C21 C 1.209859590 0.685259180 0.345618800 C22 C 1.438527100 0.610341310 0.329503000 C23 C 1.500323980 0.658595270 0.287784980 H1 H 0.682515850 0.962860080 0.325583470 H2 H 0.597768290 1.047223440 0.158398880 H3 H 0.419475710 0.929887910 0.551327850 H4 H 0.985048430 0.944988200 0.259978610 H5 H 0.575022980 1.088124840 -0.015593320 H6 H 0.199637730 0.841018130 0.811861730 H7 H 1.390638060 0.872852510 0.198236160 H8 H 1.230505540 0.558468980 0.409590180 H9 H 1.176034090 0.620490370 0.247046210 H10 H 0.997745040 0.503152300 0.639975620 H11 H 1.563315470 0.518253550 0.348627050 H12 H 1.044769750 0.741473530 0.056418670 H13 H 0.669386400 0.494365810 0.883875300 H14 H 1.860383990 0.526200180 0.270250790 O1 O 0.763932820 0.963111070 -0.088401790 O2 O 0.270904050 0.638548990 0.998408870 O3 O 1.835205270 0.680366520 0.192438480 N1 N 0.692891520 0.998186560 0.023449790 N2 N 0.341744570 0.767050670 0.797435450 N3 N 1.455765740 0.796817080 0.223499040 N4 N 0.945884480 0.811489670 0.062233490 N5 N 0.594736720 0.580353880 0.836219100 N6 N 1.708758680 0.610120100 0.262282470 #END data_T2_01629 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 25.4259 _cell_length_b 25.4259 _cell_length_c 18.1979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079085760 0.495623850 0.307839360 C2 C 0.087258820 0.512235280 0.387818290 C3 C 0.062679530 0.490212910 0.448834220 C4 C 0.075480820 0.510944820 0.517282790 C5 C 0.082777780 0.530548840 0.640371000 C6 C 0.061930060 0.545157550 0.266589350 C7 C 0.016043000 0.550828120 0.225652000 C8 C 0.007536320 0.599256870 0.192119250 C9 C -0.024486490 0.669970860 0.126992690 C10 C 0.133561870 0.481490210 0.278131880 C11 C 0.147911250 0.433619760 0.246928260 C12 C 0.199655910 0.428493030 0.223137940 C13 C 0.278833140 0.400364790 0.175996070 C14 C 0.145603600 0.571688200 0.321034420 C15 C 0.123451290 0.553621950 0.394997600 C16 C 0.136299800 0.574398920 0.463438080 C17 C 0.111757440 0.552427680 0.524478820 C18 C 0.098122700 0.586544540 0.273768750 C19 C 0.089664040 0.635015000 0.240256170 C20 C 0.043812910 0.640739930 0.199315310 C21 C 0.169754590 0.522877180 0.285311320 C22 C 0.221531790 0.517806250 0.261532270 C23 C 0.235932490 0.469975790 0.230333930 H1 H 0.050972930 0.463477340 0.302265220 H2 H 0.034731820 0.458246430 0.443285870 H3 H -0.011906850 0.518863090 0.220108210 H4 H 0.119958770 0.401656540 0.241389590 H5 H 0.032668460 0.470652060 0.602393880 H6 H -0.065529490 0.598291340 0.132388630 H7 H 0.212158750 0.351466220 0.177270090 H8 H 0.173715260 0.603835310 0.326613310 H9 H 0.164255610 0.606358940 0.468979550 H10 H 0.117617720 0.666976480 0.245802080 H11 H 0.249482810 0.549769680 0.267082970 H12 H 0.137885410 0.590969400 0.623265480 H13 H 0.039687870 0.718608570 0.153258580 H14 H 0.317375480 0.471784060 0.198140230 O1 O 0.076790980 0.529920660 0.706357450 O2 O -0.052182240 0.697564250 0.089029510 O3 O 0.312543370 0.373374360 0.147987680 N1 N 0.058696500 0.498591540 0.587925450 N2 N -0.033160190 0.617986090 0.148297860 N3 N 0.226579460 0.387116390 0.190258150 N4 N 0.115363520 0.563391090 0.599166200 N5 N 0.023506660 0.682785820 0.159538970 N6 N 0.283246490 0.451916070 0.201499270 #END data_T2_01630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 22.6596 _cell_length_b 15.3305 _cell_length_c 12.4864 _cell_angle_alpha 90.0 _cell_angle_beta 49.1876 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378132770 0.400770030 0.049083370 C2 C 0.410907110 0.373511590 0.119121350 C3 C 0.458593710 0.423957540 0.128119100 C4 C 0.482358260 0.387239690 0.196450290 C5 C 0.536679160 0.357521860 0.296634830 C6 C 0.404822560 0.331169720 -0.062337370 C7 C 0.447402630 0.346001330 -0.205964960 C8 C 0.466050300 0.273662000 -0.290284930 C9 C 0.510917120 0.178209300 -0.471811880 C10 C 0.289533590 0.391580690 0.162674740 C11 C 0.235176290 0.457217230 0.208287340 C12 C 0.156864830 0.435697550 0.313260300 C13 C 0.022785340 0.434038060 0.481096260 C14 C 0.335542800 0.245687650 0.154653350 C15 C 0.387733740 0.289131110 0.176562080 C16 C 0.411456120 0.252316440 0.244961270 C17 C 0.459131000 0.302663070 0.254024640 C18 C 0.381649160 0.246788650 -0.004896440 C19 C 0.400264620 0.174358430 -0.089121440 C20 C 0.442823200 0.189085100 -0.232710830 C21 C 0.266360090 0.307199630 0.220115930 C22 C 0.188038650 0.285575220 0.325129890 C23 C 0.133637560 0.351121130 0.370834550 H1 H 0.396134430 0.466311920 0.004467010 H2 H 0.476482470 0.489127920 0.083766030 H3 H 0.465296780 0.411170780 -0.250320460 H4 H 0.253076850 0.522385540 0.163928440 H5 H 0.555165540 0.477278130 0.196684880 H6 H 0.531573220 0.313118280 -0.506827000 H7 H 0.084697660 0.547331940 0.365574070 H8 H 0.317544990 0.180145660 0.199270370 H9 H 0.393551090 0.187151400 0.289332610 H10 H 0.382364890 0.109192480 -0.044752570 H11 H 0.170145310 0.220407870 0.369494890 H12 H 0.487797190 0.231971320 0.363673910 H13 H 0.464203580 0.067811330 -0.339838270 H14 H 0.017329190 0.302024420 0.532561030 O1 O 0.573090190 0.364463720 0.336063170 O2 O 0.542094910 0.148851860 -0.587949510 O3 O -0.044843710 0.456478350 0.557901280 N1 N 0.528976240 0.418656540 0.223699410 N2 N 0.506918060 0.265102090 -0.434359340 N3 N 0.088918490 0.484173710 0.381635940 N4 N 0.492693350 0.286541080 0.313635220 N5 N 0.470635630 0.132986470 -0.344423800 N6 N 0.052635820 0.352058080 0.471571930 #END data_T2_01631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.9591 _cell_length_b 10.5382 _cell_length_c 22.4245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606506090 0.223462560 0.693106460 C2 C 0.592003730 0.349127230 0.723531010 C3 C 0.582910080 0.366660860 0.784273880 C4 C 0.570143600 0.488946170 0.803254650 C5 C 0.548172650 0.668903360 0.856520620 C6 C 0.561848790 0.202499830 0.645360100 C7 C 0.527386140 0.096717240 0.640360870 C8 C 0.489250750 0.095656200 0.593581220 C9 C 0.420468670 0.047968310 0.525482690 C10 C 0.661214440 0.246194450 0.659603060 C11 C 0.710308680 0.177186570 0.666597830 C12 C 0.755751020 0.212915660 0.631819520 C13 C 0.841219900 0.233132540 0.585873040 C14 C 0.599985350 0.409811170 0.618784660 C15 C 0.588455860 0.450519550 0.683092360 C16 C 0.575693170 0.572906560 0.702016400 C17 C 0.566587510 0.590574270 0.762722030 C18 C 0.558300790 0.303892810 0.604921210 C19 C 0.520169140 0.302965260 0.558102630 C20 C 0.485694460 0.197284450 0.553048490 C21 C 0.657666530 0.347587580 0.619164170 C22 C 0.703091620 0.383433320 0.584340000 C23 C 0.752194970 0.314543490 0.591286960 H1 H 0.609260980 0.144709170 0.724518320 H2 H 0.585655930 0.288352300 0.815503070 H3 H 0.530128820 0.018412840 0.671592700 H4 H 0.713047510 0.098886740 0.697832640 H5 H 0.557984490 0.491755720 0.898352730 H6 H 0.441075340 -0.076717620 0.595283170 H7 H 0.826270960 0.092821160 0.650582130 H8 H 0.597228650 0.488569390 0.587375690 H9 H 0.572958880 0.651210910 0.670783700 H10 H 0.517431740 0.381273670 0.526872500 H11 H 0.700350250 0.461745990 0.553112560 H12 H 0.547670220 0.786518870 0.780791610 H13 H 0.430761610 0.218043960 0.477720980 H14 H 0.815956300 0.387582740 0.533019960 O1 O 0.537021590 0.740220620 0.897127550 O2 O 0.383473980 -0.006437980 0.499061530 O3 O 0.889403350 0.216250460 0.571699060 N1 N 0.558868410 0.538921520 0.859363150 N2 N 0.449507610 0.007187820 0.575881150 N3 N 0.809806770 0.165745590 0.627593270 N4 N 0.553313510 0.697672740 0.796047900 N5 N 0.443952420 0.165939410 0.512566070 N6 N 0.804251750 0.324497380 0.564278140 #END data_T2_01632 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 17.4532 _cell_length_b 17.4532 _cell_length_c 42.6197 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.432637820 0.461307870 0.242055090 C2 C 0.501516470 0.446815030 0.220669240 C3 C 0.568064390 0.490650180 0.219460390 C4 C 0.624387180 0.467910490 0.198323170 C5 C 0.732799580 0.455018710 0.168007140 C6 C 0.363072220 0.468541070 0.220424470 C7 C 0.313184810 0.530655060 0.219006140 C8 C 0.253043220 0.526192330 0.197662050 C9 C 0.146515870 0.547026190 0.166968490 C10 C 0.420869160 0.387549820 0.260833950 C11 C 0.419611590 0.381558320 0.293393140 C12 C 0.408118600 0.308973860 0.306034580 C13 C 0.391381130 0.204082200 0.338064190 C14 C 0.414421350 0.342843600 0.206606820 C15 C 0.491604760 0.382358450 0.201381830 C16 C 0.547902830 0.359536960 0.180227190 C17 C 0.614452480 0.403304040 0.178990940 C18 C 0.353160440 0.404084150 0.201136900 C19 C 0.293023170 0.399540480 0.179772510 C20 C 0.243108420 0.461585880 0.178329680 C21 C 0.410957460 0.323092780 0.241546390 C22 C 0.399449950 0.250444560 0.254159690 C23 C 0.398183900 0.244367510 0.286702400 H1 H 0.440338670 0.511374850 0.257035850 H2 H 0.575718170 0.540425730 0.234359020 H3 H 0.320841790 0.580433300 0.233902990 H4 H 0.427272080 0.431339880 0.308287860 H5 H 0.721074160 0.544236690 0.200802660 H6 H 0.184325610 0.628466270 0.199854150 H7 H 0.408518110 0.314503110 0.356489410 H8 H 0.406724530 0.292778210 0.191624830 H9 H 0.540247330 0.309751800 0.165334100 H10 H 0.285370790 0.349757970 0.164877660 H11 H 0.391800640 0.200665360 0.239262690 H12 H 0.692259550 0.356851690 0.144731180 H13 H 0.155509530 0.441080670 0.143783060 H14 H 0.379701790 0.127118230 0.300417900 O1 O 0.795411690 0.465738190 0.156603620 O2 O 0.090422840 0.576363950 0.155360540 O3 O 0.384894680 0.163994180 0.361089850 N1 N 0.696130760 0.497867780 0.191200740 N2 N 0.194070030 0.576659650 0.190310260 N3 N 0.403751370 0.282988570 0.336823760 N4 N 0.680611920 0.396947280 0.161002240 N5 N 0.178551410 0.475739370 0.160111590 N6 N 0.388232810 0.182068060 0.306625140 #END data_T2_01633 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 23.4737 _cell_length_b 23.4737 _cell_length_c 19.7645 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621027730 0.347252070 -0.298109320 C2 C 0.684865720 0.359242280 -0.304341610 C3 C 0.724306280 0.357775790 -0.251793000 C4 C 0.780684060 0.370017780 -0.267907750 C5 C 0.877342590 0.386638970 -0.267666870 C6 C 0.590688640 0.400080600 -0.325589400 C7 C 0.550925690 0.432967820 -0.290907790 C8 C 0.528079020 0.479566100 -0.324897400 C9 C 0.478522900 0.559584940 -0.357646730 C10 C 0.608121570 0.299097010 -0.347950550 C11 C 0.583038930 0.247064500 -0.332066310 C12 C 0.574880850 0.208721190 -0.384855850 C13 C 0.552437100 0.131971680 -0.452301610 C14 C 0.651142060 0.371631060 -0.420287840 C15 C 0.701250850 0.372506870 -0.370819120 C16 C 0.757635990 0.384757750 -0.387017060 C17 C 0.797107340 0.383313180 -0.334539800 C18 C 0.607073910 0.413345360 -0.392067310 C19 C 0.584255870 0.459950070 -0.426133220 C20 C 0.544502300 0.492861690 -0.391529550 C21 C 0.624506900 0.312361690 -0.414428510 C22 C 0.616368860 0.274046720 -0.467290970 C23 C 0.591304060 0.222016520 -0.451487800 H1 H 0.608302360 0.336949610 -0.246472590 H2 H 0.711649610 0.347525940 -0.200454200 H3 H 0.538272180 0.422720780 -0.239567100 H4 H 0.570388950 0.236820860 -0.280723370 H5 H 0.833139350 0.365058650 -0.178771470 H6 H 0.468014650 0.523387460 -0.261150710 H7 H 0.535697180 0.131908050 -0.347802370 H8 H 0.663870830 0.381934940 -0.471922990 H9 H 0.770288490 0.394996560 -0.438360420 H10 H 0.596911440 0.470191650 -0.477474740 H11 H 0.629027690 0.284291870 -0.518630410 H12 H 0.880773640 0.403620830 -0.372031610 H13 H 0.515647750 0.561949240 -0.454411490 H14 H 0.583330350 0.170470750 -0.541062910 O1 O 0.926185920 0.392146510 -0.249135730 O2 O 0.446613830 0.600096710 -0.357338430 O3 O 0.535517430 0.085913170 -0.471147340 N1 N 0.829855760 0.372341140 -0.228776020 N2 N 0.488329340 0.520444600 -0.305829010 N3 N 0.551621960 0.154269540 -0.386884820 N4 N 0.855510200 0.393109590 -0.332860670 N5 N 0.513984020 0.541213320 -0.409913530 N6 N 0.577276690 0.175038110 -0.490969490 #END data_T2_01634 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 23.6374 _cell_length_b 23.6374 _cell_length_c 23.6374 _cell_angle_alpha 118.8502 _cell_angle_beta 118.8502 _cell_angle_gamma 118.8502 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.554050080 0.508979650 0.210453620 C2 C 0.481152770 0.509818210 0.170865850 C3 C 0.302751750 0.360474110 0.005136830 C4 C 0.263453140 0.389395480 -0.003242450 C5 C 0.130187270 0.364941810 -0.087420890 C6 C 0.695635300 0.634273230 0.292906820 C7 C 0.697615230 0.589597220 0.229806640 C8 C 0.838748120 0.723216850 0.324092830 C9 C 1.038477770 0.891985850 0.429395470 C10 C 0.654644590 0.599763570 0.359079100 C11 C 0.622108800 0.526042590 0.351591000 C12 C 0.728705250 0.630602290 0.501494100 C13 C 0.864688040 0.745735040 0.709438920 C14 C 0.801592690 0.826180220 0.490461840 C15 C 0.615841180 0.682407490 0.323218830 C16 C 0.576725600 0.711543500 0.315042810 C17 C 0.398454580 0.562385940 0.149464660 C18 C 0.830324520 0.806863570 0.445260640 C19 C 0.971591690 0.940670150 0.539715660 C20 C 0.973749910 0.896207710 0.476800150 C21 C 0.789333840 0.772354000 0.511433060 C22 C 0.896083890 0.877113660 0.661498310 C23 C 0.863706510 0.803592430 0.654201000 H1 H 0.449427960 0.374920080 0.092110950 H2 H 0.198735870 0.227184180 -0.112517530 H3 H 0.593592190 0.456303600 0.112144210 H4 H 0.518077680 0.392744790 0.233919170 H5 H -0.019317670 0.139642890 -0.271875880 H6 H 0.812234060 0.622157850 0.201281410 H7 H 0.653097950 0.488247830 0.457637030 H8 H 0.906207050 0.960235630 0.608797320 H9 H 0.680750830 0.844837390 0.432714800 H10 H 1.075609990 1.073960480 0.657379780 H11 H 1.000094910 1.010400420 0.779153580 H12 H 0.372241570 0.641385870 0.171037000 H13 H 1.203796250 1.123902560 0.644196970 H14 H 1.044660080 0.989992700 0.900551720 O1 O 0.019317390 0.303672250 -0.176071720 O2 O 1.111517010 0.937429740 0.445401800 O3 O 0.902485760 0.761538220 0.782096590 N1 N 0.103419990 0.273306250 -0.143778580 N2 N 0.881228250 0.724637080 0.298791260 N3 N 0.732412310 0.599401560 0.538602090 N4 N 0.314303210 0.543531290 0.094762320 N5 N 1.092111000 0.994861970 0.537331600 N6 N 0.943295220 0.869626660 0.777142790 #END data_T2_01635 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 38.9591 _cell_length_b 7.1788 _cell_length_c 10.133 _cell_angle_alpha 90.0 _cell_angle_beta 95.651 _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 0.407661350 0.424695270 0.855783020 C2 C 0.373060520 0.346311110 0.796001890 C3 C 0.348969130 0.439264930 0.709216240 C4 C 0.318928060 0.343434340 0.665770740 C5 C 0.266076070 0.249005500 0.566681910 C6 C 0.407474360 0.409649340 1.006295530 C7 C 0.412322110 0.555881300 1.096381550 C8 C 0.411230370 0.513331940 1.229844850 C9 C 0.411809780 0.517231250 1.457238230 C10 C 0.435223700 0.288411990 0.817782410 C11 C 0.463395900 0.332687820 0.749311600 C12 C 0.485632170 0.188157170 0.724169890 C13 C 0.529264230 0.003838380 0.658836970 C14 C 0.397090680 0.088793960 0.932908770 C15 C 0.367309090 0.163546810 0.837966180 C16 C 0.337269840 0.067498040 0.794577000 C17 C 0.313163230 0.160245120 0.707832480 C18 C 0.401722840 0.226883990 1.048260190 C19 C 0.400622650 0.184110480 1.181743030 C20 C 0.405465490 0.330142530 1.271906970 C21 C 0.429472180 0.105646390 0.859746900 C22 C 0.451696490 -0.039080760 0.834672880 C23 C 0.479867390 0.004968320 0.766231530 H1 H 0.412127600 0.566656720 0.823186080 H2 H 0.353414230 0.580409290 0.676801590 H3 H 0.416764540 0.697028410 1.063966500 H4 H 0.467835220 0.473838500 0.716896570 H5 H 0.285953930 0.515319970 0.533369440 H6 H 0.419377070 0.760877880 1.348676630 H7 H 0.526899060 0.290864600 0.617719560 H8 H 0.392622120 -0.053166380 0.965502690 H9 H 0.332830960 -0.073658560 0.826980410 H10 H 0.396181140 0.042956610 1.214146130 H11 H 0.447251970 -0.180231120 0.867076710 H12 H 0.269233490 -0.016003570 0.655365700 H13 H 0.402657410 0.229553780 1.470674150 H14 H 0.510179040 -0.240458550 0.739718480 O1 O 0.238481270 0.247440020 0.500347610 O2 O 0.413727880 0.569959690 1.571200600 O3 O 0.554947640 -0.047373760 0.611123870 N1 N 0.290162090 0.393187940 0.580892780 N2 N 0.414959260 0.622883860 1.343518200 N3 N 0.515539140 0.183253920 0.659831680 N4 N 0.281157010 0.107031630 0.646596570 N5 N 0.405953940 0.336727700 1.409222110 N6 N 0.506533880 -0.102902700 0.725535330 #END data_T2_01636 loop_ _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 10.4719 _cell_length_b 36.1226 _cell_length_c 13.4687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903217340 0.353923390 0.991729000 C2 C 1.046293760 0.360532300 1.006214910 C3 C 1.113654240 0.356002880 1.094460410 C4 C 1.243967470 0.363449070 1.092332130 C5 C 1.456992850 0.371971020 1.127869830 C6 C 0.848563840 0.390177570 0.951241370 C7 C 0.749631580 0.410585330 0.993258850 C8 C 0.713608970 0.442971240 0.944884720 C9 C 0.619649190 0.497515270 0.895069450 C10 C 0.891360070 0.325621920 0.907749760 C11 C 0.828458850 0.291742360 0.913210440 C12 C 0.828485660 0.269826730 0.828274880 C13 C 0.801065210 0.224151640 0.710983920 C14 C 1.015182350 0.375224280 0.830909110 C15 C 1.107213830 0.372122120 0.918712530 C16 C 1.237574080 0.379578120 0.916469050 C17 C 1.305029220 0.375065810 1.004626330 C18 C 0.909484330 0.401767520 0.863738510 C19 C 0.873552940 0.434160820 0.815265730 C20 C 0.774670820 0.454588110 0.857178830 C21 C 0.952280680 0.337211820 0.820246800 C22 C 0.952379390 0.315317780 0.735218320 C23 C 0.889547240 0.281443430 0.740569230 H1 H 0.855901550 0.344921460 1.059697680 H2 H 1.066600770 0.347048580 1.162034170 H3 H 0.702584460 0.401632680 1.060836860 H4 H 0.781418790 0.282791710 0.980793430 H5 H 1.326377630 0.354498600 1.236762090 H6 H 0.559778790 0.469432530 1.023627190 H7 H 0.725894350 0.219167910 0.855108690 H8 H 1.062505130 0.384226970 0.762944100 H9 H 1.284619630 0.388525610 0.848885460 H10 H 0.920604680 0.443109940 0.747686280 H11 H 0.999437690 0.324269020 0.667643570 H12 H 1.503481930 0.388191960 0.982379580 H13 H 0.736880700 0.503125700 0.769243300 H14 H 0.902996370 0.252861650 0.600725310 O1 O 1.557772450 0.373469460 1.171711800 O2 O 0.550885660 0.524425120 0.891766510 O3 O 0.769082080 0.195717990 0.670434050 N1 N 1.337787560 0.361831160 1.165257720 N2 N 0.620734120 0.469341620 0.965902100 N3 N 0.776081110 0.235254140 0.808263860 N4 N 1.433170910 0.379977420 1.028254200 N5 N 0.716117990 0.487488050 0.828898850 N6 N 0.871465100 0.253400470 0.671260400 #END data_T2_01637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4006 _cell_length_b 22.7922 _cell_length_c 14.3214 _cell_angle_alpha 90.0 _cell_angle_beta 133.3028 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422406030 1.301148270 0.964407270 C2 C 0.397198680 1.364460750 0.926431100 C3 C 0.362589020 1.394049930 0.951047330 C4 C 0.343925250 1.451758060 0.908499620 C5 C 0.302502550 1.545987610 0.859272000 C6 C 0.391554690 1.269387810 0.840205760 C7 C 0.352188810 1.219018500 0.792288980 C8 C 0.328775560 1.196748410 0.677201660 C9 C 0.278597050 1.143373540 0.494116590 C10 C 0.497890500 1.303797880 1.044896500 C11 C 0.547936590 1.282384060 1.169110070 C12 C 0.613956020 1.289080970 1.226197910 C13 C 0.728833500 1.289170610 1.360879700 C14 C 0.450799460 1.351161020 0.844929740 C15 C 0.412647680 1.391672650 0.861423340 C16 C 0.394014230 1.449402700 0.818812820 C17 C 0.359410180 1.479033270 0.843340800 C18 C 0.407003660 1.296599900 0.775197400 C19 C 0.383614290 1.274371950 0.660053100 C20 C 0.344260340 1.224023620 0.612042340 C21 C 0.513339570 1.331010030 0.979888270 C22 C 0.579361790 1.337737120 1.036874680 C23 C 0.629440960 1.316356100 1.161039270 H1 H 0.410404630 1.280013060 1.014900250 H2 H 0.350664820 1.373032810 1.001264390 H3 H 0.340260100 1.198003810 0.842500540 H4 H 0.536002490 1.261372030 1.219314890 H5 H 0.291378900 1.487857420 0.957603870 H6 H 0.269499280 1.119259890 0.623310440 H7 H 0.681684190 1.252750160 1.416831460 H8 H 0.462797810 1.372299170 0.794434030 H9 H 0.405952680 1.470417920 0.768617870 H10 H 0.395548310 1.295389540 0.609852700 H11 H 0.591290390 1.358757120 0.986667170 H12 H 0.336291360 1.566966740 0.768616410 H13 H 0.314412740 1.198368200 0.434323670 H14 H 0.726596600 1.331858390 1.227842800 O1 O 0.275352090 1.590493210 0.850078560 O2 O 0.246621590 1.106360910 0.411014530 O3 O 0.787997480 1.281698330 1.453254790 N1 N 0.309680510 1.493104050 0.916698250 N2 N 0.289206510 1.148327920 0.603995140 N3 N 0.674755130 1.273175630 1.346224190 N4 N 0.333869250 1.535710080 0.814914980 N5 N 0.313394870 1.190934150 0.502211290 N6 N 0.698943680 1.315781950 1.244440600 #END data_T2_01638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.6859 _cell_length_b 16.4875 _cell_length_c 12.0786 _cell_angle_alpha 88.7166 _cell_angle_beta 124.8052 _cell_angle_gamma 107.6308 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383833200 0.182227120 0.944664320 C2 C 0.406182190 0.142743380 0.852810010 C3 C 0.353558380 0.056434980 0.787027840 C4 C 0.385764200 0.033217120 0.707579460 C5 C 0.408185320 -0.037187630 0.566933060 C6 C 0.505051500 0.223588110 1.082623110 C7 C 0.535590200 0.205266090 1.210129480 C8 C 0.650971660 0.250057460 1.324009590 C9 C 0.826883600 0.305171610 1.540149600 C10 C 0.343461420 0.257137760 0.881931040 C11 C 0.238107320 0.267006790 0.840635270 C12 C 0.217558660 0.339990780 0.785662160 C13 C 0.142596720 0.447134270 0.690161010 C14 C 0.534754960 0.294508460 0.920364980 C15 C 0.488298830 0.203835890 0.839588810 C16 C 0.520594590 0.180705130 0.760133960 C17 C 0.468071710 0.094451650 0.694327420 C18 C 0.587168810 0.284680950 1.069401920 C19 C 0.702628110 0.329537410 1.183235130 C20 C 0.733279610 0.311292050 1.310757850 C21 C 0.425578630 0.318230640 0.868709650 C22 C 0.405144510 0.391277440 0.813741380 C23 C 0.299865950 0.401225220 0.772410140 H1 H 0.320050080 0.134771750 0.954932110 H2 H 0.290131440 0.009258050 0.797233280 H3 H 0.472166320 0.158084280 1.220334260 H4 H 0.174687270 0.219819330 0.850839820 H5 H 0.293139560 -0.102705330 0.617040790 H6 H 0.676454850 0.210731860 1.508024060 H7 H 0.049985770 0.340683330 0.729836360 H8 H 0.598538940 0.341959380 0.910093760 H9 H 0.584006220 0.227892320 0.749916970 H10 H 0.766042810 0.376719840 1.173017550 H11 H 0.468563470 0.438454520 0.803524260 H12 H 0.531865110 0.074899660 0.578604460 H13 H 0.915180350 0.388338470 1.469589070 H14 H 0.288712690 0.518289430 0.691402800 O1 O 0.397840360 -0.092975210 0.492922280 O2 O 0.901295170 0.318711490 1.663171160 O3 O 0.078464670 0.489386910 0.641058960 N1 N 0.351232540 -0.045424020 0.629792920 N2 N 0.709785540 0.247751670 1.463204050 N3 N 0.123815720 0.369319580 0.735342380 N4 N 0.479803420 0.050229260 0.609092170 N5 N 0.838356810 0.343404610 1.442503330 N6 N 0.252386850 0.464972670 0.714641330 #END data_T2_01639 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 23.0398 _cell_length_b 9.5479 _cell_length_c 12.6484 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384179890 0.410258260 0.184090810 C2 C 0.320021030 0.375637170 0.200964110 C3 C 0.286606960 0.286792800 0.138472240 C4 C 0.228781940 0.268875360 0.167104490 C5 C 0.132710350 0.204859110 0.180149290 C6 C 0.387803760 0.569785380 0.175068010 C7 C 0.411391820 0.644235360 0.090787460 C8 C 0.410586750 0.789645280 0.097634600 C9 C 0.419753760 1.027043950 0.070481550 C10 C 0.415033970 0.371642800 0.287134090 C11 C 0.461502060 0.279443100 0.297088850 C12 C 0.483578860 0.258153930 0.398193570 C13 C 0.534973910 0.187888640 0.545002220 C14 C 0.340771020 0.536460890 0.346239710 C15 C 0.296402310 0.444304210 0.289189570 C16 C 0.238563210 0.426470540 0.317934500 C17 C 0.205108310 0.337701920 0.255535100 C18 C 0.364184850 0.638452970 0.263293920 C19 C 0.363347470 0.783914440 0.270251570 C20 C 0.386913000 0.858472320 0.186065180 C21 C 0.391415040 0.440310240 0.375360170 C22 C 0.413457980 0.419121680 0.476551850 C23 C 0.459905310 0.326980340 0.486624030 H1 H 0.402523740 0.356920630 0.115561120 H2 H 0.304852300 0.233754110 0.070341790 H3 H 0.429633120 0.591197380 0.022653080 H4 H 0.479738720 0.226406400 0.228949710 H5 H 0.186457470 0.127732730 0.059091940 H6 H 0.449251850 0.880444160 -0.041304070 H7 H 0.554722930 0.112180110 0.393116070 H8 H 0.322423470 0.589796520 0.414767010 H9 H 0.220326350 0.479495550 0.386078550 H10 H 0.345106650 0.836940210 0.338391780 H11 H 0.395212680 0.472149420 0.544687300 H12 H 0.117794110 0.327358000 0.315576660 H13 H 0.380589730 1.080070400 0.215181530 H14 H 0.486060340 0.311807900 0.649600660 O1 O 0.086193160 0.150502860 0.162936150 O2 O 0.431362460 1.139138800 0.031078710 O3 O 0.569885890 0.130063200 0.601660410 N1 N 0.184211680 0.189665160 0.123302370 N2 N 0.430018230 0.893741480 0.029386480 N3 N 0.528685520 0.175155930 0.435729900 N4 N 0.147231590 0.297177780 0.261438090 N5 N 0.393037800 1.001254320 0.167521900 N6 N 0.491705120 0.282668540 0.573865640 #END data_T2_01640 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 8.6924 _cell_length_b 39.8989 _cell_length_c 17.2659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009886740 0.901827980 0.763792310 C2 C 0.062773330 0.934459100 0.725657750 C3 C -0.021590140 0.953524190 0.673190940 C4 C 0.047109300 0.982551520 0.644967740 C5 C 0.107087060 1.031773380 0.582278080 C6 C 0.131989750 0.875575240 0.744038780 C7 C 0.105846270 0.845116720 0.707020460 C8 C 0.232776620 0.824608870 0.694258440 C9 C 0.400210720 0.782411890 0.660113420 C10 C 0.021119310 0.907566480 0.851207270 C11 C -0.098262940 0.904021040 0.904295500 C12 C -0.064597900 0.910435560 0.981659540 C13 C -0.069294830 0.917928180 1.113849390 C14 C 0.282214730 0.919544710 0.806955810 C15 C 0.210947260 0.944098750 0.749143180 C16 C 0.279815330 0.973132580 0.720963300 C17 C 0.195627640 0.992213600 0.668507780 C18 C 0.280164700 0.885214930 0.767524240 C19 C 0.407254870 0.864725370 0.754793230 C20 C 0.381295470 0.834270930 0.717798330 C21 C 0.169294280 0.917206210 0.874692820 C22 C 0.203144120 0.923629520 0.952067910 C23 C 0.083920090 0.920097610 1.005199580 H1 H -0.105206050 0.894341190 0.745548130 H2 H -0.136031250 0.946079440 0.655061060 H3 H -0.008592800 0.837673000 0.688885050 H4 H -0.212699510 0.896578410 0.886153500 H5 H -0.105003670 1.007529850 0.565303050 H6 H 0.163348990 0.779237360 0.636568810 H7 H -0.266486420 0.903309830 1.051953570 H8 H 0.397308050 0.927032980 0.825195880 H9 H 0.394246040 0.980577610 0.739109180 H10 H 0.521687620 0.872171400 0.772933660 H11 H 0.317579800 0.931076480 0.970201840 H12 H 0.325760370 1.035553860 0.633578590 H13 H 0.594113140 0.807260840 0.704845730 H14 H 0.164278770 0.931333150 1.120229400 O1 O 0.099200370 1.056287500 0.541159180 O2 O 0.451660980 0.756438770 0.634770610 O3 O -0.112903040 0.919403750 1.180347370 N1 N -0.003320740 1.006832720 0.593077130 N2 N 0.247696200 0.793293240 0.659728050 N3 N -0.154351590 0.909338000 1.048273880 N4 N 0.228676830 1.021925650 0.629848600 N5 N 0.479694100 0.808386240 0.696499070 N6 N 0.077646320 0.924431070 1.085045120 #END data_T2_01641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.2606 _cell_length_b 12.626 _cell_length_c 22.2237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422803310 0.111077490 0.858775550 C2 C 0.419991560 0.005259950 0.892164870 C3 C 0.466647460 -0.058866510 0.906654930 C4 C 0.455064220 -0.152534360 0.937310290 C5 C 0.459113380 -0.312528340 0.986820960 C6 C 0.383551910 0.099612920 0.803934090 C7 C 0.399561610 0.114827950 0.744214280 C8 C 0.357323280 0.100530480 0.700646030 C9 C 0.304798040 0.087031240 0.613179040 C10 C 0.394000920 0.192457380 0.899901150 C11 C 0.418804690 0.285716740 0.920894260 C12 C 0.385364950 0.349476770 0.958062090 C13 C 0.349079290 0.480035980 1.019603620 C14 C 0.319175170 0.058561870 0.887535420 C15 C 0.363607350 -0.023313650 0.907813120 C16 C 0.351954510 -0.116989280 0.938485620 C17 C 0.398548930 -0.181174400 0.952994980 C18 C 0.327167330 0.071039000 0.819582380 C19 C 0.284867500 0.056704380 0.776045370 C20 C 0.300807860 0.071890190 0.716330590 C21 C 0.337616320 0.163883470 0.915549550 C22 C 0.304111210 0.227593460 0.952725050 C23 C 0.328849790 0.320836860 0.973746750 H1 H 0.466599960 0.133268460 0.846621230 H2 H 0.510192830 -0.036788910 0.894573030 H3 H 0.443108050 0.136897460 0.732131790 H4 H 0.462352340 0.307776870 0.908810860 H5 H 0.533625700 -0.237417390 0.954471250 H6 H 0.392348230 0.128391170 0.612401830 H7 H 0.432892780 0.488165100 0.984491100 H8 H 0.275379740 0.036364040 0.899690470 H9 H 0.308408020 -0.139047530 0.950574550 H10 H 0.241322040 0.034638220 0.788133700 H11 H 0.260566760 0.205518130 0.964812190 H12 H 0.369708300 -0.320485520 0.999963200 H13 H 0.228430330 0.045325320 0.657893460 H14 H 0.268974810 0.405098060 1.029982000 O1 O 0.476954240 -0.392974190 1.009831740 O2 O 0.291393890 0.087503650 0.560546990 O3 O 0.344649280 0.560033660 1.049266650 N1 N 0.490594210 -0.233067920 0.958246590 N2 N 0.358447230 0.109089260 0.638278960 N3 N 0.396365580 0.445630990 0.986308630 N4 N 0.402312790 -0.277805900 0.982747330 N5 N 0.270165850 0.064350580 0.662779610 N6 N 0.308084140 0.400892440 1.010809480 #END data_T2_01642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.1491 _cell_length_b 17.3321 _cell_length_c 19.7051 _cell_angle_alpha 90.0 _cell_angle_beta 97.9199 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201325760 1.036805210 0.161346040 C2 C 0.298154770 1.032560810 0.147604650 C3 C 0.339872140 0.968124520 0.124324330 C4 C 0.428779710 0.976008600 0.114952880 C5 C 0.572276020 0.958977510 0.091596860 C6 C 0.204674510 1.062615590 0.235892190 C7 C 0.167780070 1.023451220 0.286871430 C8 C 0.178050850 1.056618590 0.351772180 C9 C 0.176410430 1.086252300 0.465480600 C10 C 0.158535160 1.103248540 0.117454310 C11 C 0.082867400 1.098243030 0.068826610 C12 C 0.054360560 1.165574850 0.034092620 C13 C -0.018843930 1.258261210 -0.036086470 C14 C 0.285253250 1.165496770 0.186090150 C15 C 0.343819640 1.102582100 0.161067940 C16 C 0.432760780 1.110557050 0.151710430 C17 C 0.474550760 1.046192670 0.128447430 C18 C 0.250339750 1.132637270 0.249355650 C19 C 0.260669850 1.165885180 0.314257780 C20 C 0.223822120 1.126802730 0.365266950 C21 C 0.204200430 1.173270300 0.130917670 C22 C 0.175756640 1.240676170 0.096212940 C23 C 0.100131470 1.235758790 0.047587110 H1 H 0.165858540 0.982415420 0.150888500 H2 H 0.304598100 0.914050430 0.113921560 H3 H 0.132511990 0.969374050 0.276470250 H4 H 0.047606160 1.044162230 0.058427510 H5 H 0.478098670 0.869210410 0.078964980 H6 H 0.115674740 0.985734810 0.421254460 H7 H -0.063062110 1.143201380 -0.037936120 H8 H 0.320725850 1.219884040 0.196547650 H9 H 0.468021970 1.164638830 0.162103070 H10 H 0.295936860 1.219963960 0.324652010 H11 H 0.211030310 1.294751500 0.106609570 H12 H 0.610853670 1.072772800 0.118104760 H13 H 0.248427950 1.189298140 0.460394360 H14 H 0.069691840 1.346764270 0.001204760 O1 O 0.638881240 0.930193520 0.074972660 O2 O 0.162852150 1.083245460 0.524544920 O3 O -0.071898670 1.290064010 -0.078576150 N1 N 0.489259760 0.924589070 0.092847840 N2 N 0.150264690 1.033578790 0.413023160 N3 N -0.016938400 1.180874980 -0.016479390 N4 N 0.560757770 1.034222240 0.113927390 N5 N 0.221763230 1.143211750 0.434102900 N6 N 0.054560110 1.290508130 0.004600170 #END data_T2_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 18.4672 _cell_length_b 9.7713 _cell_length_c 26.3473 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418966840 0.886393700 0.117432790 C2 C 0.388403360 0.934253300 0.168391650 C3 C 0.418337900 1.034220360 0.199626790 C4 C 0.382154810 1.063271540 0.244668360 C5 C 0.344249880 1.147835060 0.321777910 C6 C 0.429604000 0.731660510 0.122144390 C7 C 0.494194420 0.661233470 0.114489990 C8 C 0.492670720 0.519853850 0.120627980 C9 C 0.518727610 0.289890260 0.125933030 C10 C 0.358438090 0.906983010 0.078541110 C11 C 0.363179930 0.984019750 0.034234550 C12 C 0.301792260 0.990149350 0.003714340 C13 C 0.217363360 1.032433510 -0.058634870 C14 C 0.301323360 0.760203480 0.141975880 C15 C 0.324393400 0.865593000 0.181745470 C16 C 0.288133120 0.894556320 0.226790340 C17 C 0.317996020 0.994451690 0.258053220 C18 C 0.365593700 0.662999670 0.135498360 C19 C 0.363988270 0.521568130 0.141653920 C20 C 0.428511930 0.451033570 0.134012970 C21 C 0.294427670 0.838322290 0.091895070 C22 C 0.232974590 0.844354920 0.061398350 C23 C 0.237633590 0.921329670 0.017099140 H1 H 0.468686360 0.939726640 0.107061940 H2 H 0.467769920 1.087251950 0.189308760 H3 H 0.543627900 0.714265730 0.104175850 H4 H 0.412615280 1.037052340 0.023924910 H5 H 0.438635620 1.220216380 0.286136370 H6 H 0.598368590 0.434764790 0.106834720 H7 H 0.322467820 1.114583470 -0.062126580 H8 H 0.251604310 0.706873620 0.152350040 H9 H 0.238694190 0.841534680 0.237099130 H10 H 0.314550770 0.468547070 0.151966500 H11 H 0.183539010 0.791333480 0.071715330 H12 H 0.252548960 1.020610690 0.324958090 H13 H 0.412281720 0.235157790 0.145655350 H14 H 0.136381530 0.914975160 -0.023305390 O1 O 0.341032660 1.213536310 0.360664510 O2 O 0.550829090 0.181896250 0.125157660 O3 O 0.188450030 1.074805810 -0.096757330 N1 N 0.396639670 1.154971830 0.283726530 N2 N 0.546054020 0.420273340 0.116017490 N3 N 0.287989120 1.056127390 -0.042033560 N4 N 0.296418460 1.047469730 0.304634740 N5 N 0.445832930 0.312771140 0.136926030 N6 N 0.187767800 0.948625370 -0.021125080 #END data_T2_01644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 16.2186 _cell_length_b 18.2728 _cell_length_c 11.5083 _cell_angle_alpha 90.0 _cell_angle_beta 45.296 _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 0.251988320 0.414339820 0.942480120 C2 C 0.344961620 0.468936150 0.811835990 C3 C 0.355327170 0.541008090 0.839273490 C4 C 0.446304860 0.582004510 0.703566240 C5 C 0.579008530 0.671244770 0.524323650 C6 C 0.192010330 0.388213680 0.890863520 C7 C 0.073733990 0.392402580 0.984759460 C8 C 0.036043780 0.365493190 0.915529430 C9 C -0.068710790 0.329404050 0.858983730 C10 C 0.317073830 0.348033430 0.926264120 C11 C 0.303991120 0.318456200 1.049906620 C12 C 0.371526240 0.257777540 1.010427210 C13 C 0.460979660 0.159366960 1.008785540 C14 C 0.395403420 0.359019160 0.652236420 C15 C 0.422993850 0.438836000 0.653914220 C16 C 0.514055280 0.479780550 0.518039430 C17 C 0.524518580 0.551834400 0.545277310 C18 C 0.270042990 0.358113400 0.732940680 C19 C 0.232463900 0.331174520 0.663521890 C20 C 0.114257450 0.335323100 0.757240100 C21 C 0.395106680 0.317933130 0.768341170 C22 C 0.462719930 0.257228480 0.728670880 C23 C 0.449739790 0.227607440 0.852138680 H1 H 0.191378580 0.437722200 1.065142570 H2 H 0.295065220 0.564248910 0.961243220 H3 H 0.013472860 0.415648560 1.106724310 H4 H 0.243730540 0.341708160 1.171865960 H5 H 0.444010030 0.690951330 0.776946820 H6 H -0.148979900 0.377988430 1.083335610 H7 H 0.335967840 0.222335340 1.220463510 H8 H 0.456015720 0.335641430 0.529569540 H9 H 0.574323750 0.456528570 0.396080080 H10 H 0.292733130 0.307927600 0.541557770 H11 H 0.522989370 0.233987270 0.606701230 H12 H 0.670861770 0.603445830 0.317844080 H13 H 0.077870970 0.290481300 0.624234140 H14 H 0.562817900 0.134828810 0.761361380 O1 O 0.630696020 0.728856560 0.469046090 O2 O -0.148158370 0.317792420 0.871474860 O3 O 0.488797810 0.113359660 1.051576750 N1 N 0.481248310 0.653923790 0.687181750 N2 N -0.073423960 0.361192310 0.973764180 N3 N 0.380160050 0.215583620 1.102044750 N4 N 0.603424420 0.606795610 0.439921790 N5 N 0.048752200 0.314064530 0.726503710 N6 N 0.502336520 0.168455700 0.854784130 #END data_T2_01645 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 41.4075 _cell_length_b 11.8596 _cell_length_c 12.7658 _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 0.571686170 0.027440300 0.192082850 C2 C 0.565590860 -0.032119720 0.087652200 C3 C 0.536742040 -0.082201640 0.056587640 C4 C 0.536074200 -0.132272740 -0.041938860 C5 C 0.522538730 -0.224714300 -0.194322840 C6 C 0.600660010 -0.032023840 0.241827740 C7 C 0.601305490 -0.082041300 0.340430300 C8 C 0.630139520 -0.132034770 0.371600970 C9 C 0.671050090 -0.224316080 0.458579060 C10 C 0.583098950 0.146520050 0.164699500 C11 C 0.568970490 0.246628010 0.198413720 C12 C 0.583025030 0.346794450 0.164673420 C13 C 0.596657670 0.531646260 0.131847190 C14 C 0.621831990 0.027499040 0.072075880 C15 C 0.592875280 -0.032087580 0.022356380 C16 C 0.592242130 -0.082136450 -0.076232900 C17 C 0.563422030 -0.132240500 -0.107386520 C18 C 0.627944600 -0.031991880 0.176531540 C19 C 0.656806130 -0.081976210 0.207608200 C20 C 0.657487450 -0.132002850 0.306153280 C21 C 0.610383550 0.146552140 0.099403150 C22 C 0.624470860 0.246692930 0.065592510 C23 C 0.610372820 0.346826780 0.099225920 H1 H 0.550492730 0.027412580 0.242798890 H2 H 0.515670130 -0.082214040 0.107016520 H3 H 0.580232900 -0.082061660 0.390856170 H4 H 0.547897140 0.246598150 0.248836420 H5 H 0.489150220 -0.203449500 -0.071830110 H6 H 0.625113660 -0.203074410 0.525907370 H7 H 0.557003000 0.488996470 0.226764650 H8 H 0.643024510 0.027521190 0.021355740 H9 H 0.613314080 -0.082099480 -0.126661620 H10 H 0.677877420 -0.081947070 0.157176570 H11 H 0.645541540 0.246712550 0.015158090 H12 H 0.568470120 -0.203356290 -0.261655170 H13 H 0.704433920 -0.202979410 0.336083690 H14 H 0.636323370 0.489089680 0.036941320 O1 O 0.507512810 -0.275772220 -0.260403280 O2 O 0.686092910 -0.275267340 0.524690080 O3 O 0.596631570 0.633718410 0.131775420 N1 N 0.511840890 -0.188498020 -0.096317250 N2 N 0.639017830 -0.188161560 0.462791870 N3 N 0.575314500 0.459187850 0.183006390 N4 N 0.554560420 -0.188447590 -0.198551740 N5 N 0.681737330 -0.188111850 0.360557140 N6 N 0.618034010 0.459237890 0.080771440 #END data_T2_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 21.8826 _cell_length_b 9.976 _cell_length_c 23.9148 _cell_angle_alpha 90.0 _cell_angle_beta 86.573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395312290 1.112262670 0.694545500 C2 C 0.339553930 1.067956580 0.663595270 C3 C 0.339810270 0.976017880 0.619809880 C4 C 0.284040070 0.949006710 0.597127000 C5 C 0.205571000 0.870823940 0.546039300 C6 C 0.398297930 1.264949000 0.689166290 C7 C 0.447959150 1.338695180 0.666879710 C8 C 0.441605560 1.477403660 0.665707080 C9 C 0.454338870 1.705052650 0.654324360 C10 C 0.379924060 1.082877790 0.756571990 C11 C 0.414121870 1.003486910 0.790956430 C12 C 0.392298680 0.989011950 0.846466280 C13 C 0.376479260 0.933941110 0.939695180 C14 C 0.295639450 1.227795280 0.732113380 C15 C 0.285321890 1.130818050 0.684036080 C16 C 0.229495010 1.103886340 0.661389120 C17 C 0.229681940 1.012014240 0.617615340 C18 C 0.344065550 1.327811010 0.709607160 C19 C 0.337642650 1.466564830 0.708459300 C20 C 0.387247340 1.540411610 0.686195330 C21 C 0.325691610 1.145739640 0.777012930 C22 C 0.303806050 1.131356130 0.832535750 C23 C 0.337940660 1.052019330 0.866954610 H1 H 0.437435710 1.063434140 0.678666670 H2 H 0.381695050 0.927464080 0.604028890 H3 H 0.489842290 1.290141280 0.651094660 H4 H 0.456003250 0.954933300 0.775166570 H5 H 0.296223210 0.804731080 0.530463810 H6 H 0.523973080 1.568469820 0.629604430 H7 H 0.452684260 0.862498230 0.890852550 H8 H 0.253514130 1.276621150 0.747989030 H9 H 0.187611800 1.152428850 0.677181140 H10 H 0.295757860 1.515107290 0.724247350 H11 H 0.261919580 1.179899560 0.848319080 H12 H 0.138562340 0.987478690 0.589888230 H13 H 0.366312790 1.751218590 0.689029950 H14 H 0.295023980 1.045248390 0.950277330 O1 O 0.177246890 0.810251220 0.512169920 O2 O 0.476383800 1.813372040 0.642390910 O3 O 0.382746520 0.886112970 0.985519610 N1 N 0.268125400 0.864587100 0.554075270 N2 N 0.481156180 1.578976680 0.646802590 N3 N 0.414484230 0.918658760 0.891173290 N4 N 0.183213630 0.963009910 0.586079740 N5 N 0.396244230 1.677399630 0.678806720 N6 N 0.329572210 1.017081500 0.923177570 #END data_T2_01647 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.6247 _cell_length_b 12.3725 _cell_length_c 14.243 _cell_angle_alpha 90.0 _cell_angle_beta 89.5394 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174425620 0.557568850 0.946326830 C2 C 0.148870920 0.644815360 0.880131630 C3 C 0.125838830 0.746142800 0.906638520 C4 C 0.104650890 0.814281700 0.835501970 C5 C 0.064726390 0.954527780 0.746842630 C6 C 0.133619370 0.456617250 0.928011830 C7 C 0.097750990 0.399665460 0.994787090 C8 C 0.063731200 0.309485020 0.963927580 C9 C 0.000134700 0.157546330 0.949603860 C10 C 0.243053270 0.530872140 0.912038440 C11 C 0.299204000 0.536400080 0.965371000 C12 C 0.357225290 0.508724170 0.921064000 C13 C 0.463499070 0.472149340 0.881919800 C14 C 0.177726960 0.498485710 0.772605610 C15 C 0.150667270 0.612667990 0.785609780 C16 C 0.129492770 0.680751040 0.714368420 C17 C 0.106451450 0.782059670 0.740760350 C18 C 0.135415630 0.424469680 0.833489370 C19 C 0.101404920 0.334273210 0.802514910 C20 C 0.065531560 0.277262830 0.869185780 C21 C 0.244849620 0.498724640 0.817515890 C22 C 0.302857800 0.471008030 0.773099940 C23 C 0.359025870 0.476502180 0.826322590 H1 H 0.173028940 0.582541870 1.019745280 H2 H 0.124458530 0.770968650 0.979639230 H3 H 0.096366460 0.424495860 1.067786510 H4 H 0.297814370 0.561235480 1.038369060 H5 H 0.071525500 0.965217710 0.893753880 H6 H 0.012397250 0.235573040 1.079384130 H7 H 0.436602080 0.523617330 1.017412530 H8 H 0.179120880 0.473518330 0.699185660 H9 H 0.130887060 0.655922270 0.641368870 H10 H 0.102795030 0.309448850 0.729514120 H11 H 0.304242760 0.446188070 0.700097790 H12 H 0.076747680 0.871760780 0.618964430 H13 H 0.017620300 0.142114060 0.804595070 H14 H 0.441824060 0.430158040 0.742623460 O1 O 0.042181760 1.040873400 0.724041640 O2 O -0.035472810 0.082526120 0.967856580 O3 O 0.521691190 0.460866720 0.886457780 N1 N 0.079324110 0.918425140 0.837018870 N2 N 0.024008780 0.235934700 1.010652140 N3 N 0.420798920 0.505333170 0.952693530 N4 N 0.082136770 0.868091720 0.689024870 N5 N 0.026821030 0.185601560 0.862657990 N6 N 0.423611380 0.455000100 0.804699220 #END data_T2_01648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5104 _cell_length_b 31.4122 _cell_length_c 7.6088 _cell_angle_alpha 90.0 _cell_angle_beta 100.5385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.767617830 0.588766820 0.947680150 C2 C 0.794016140 0.554495560 0.817660520 C3 C 0.798817250 0.510844460 0.849509070 C4 C 0.824261400 0.484806330 0.713571650 C5 C 0.862234750 0.429058110 0.535949520 C6 C 0.872463870 0.619487840 0.972516110 C7 C 0.943257730 0.630495030 1.134608120 C8 C 1.034698210 0.659130610 1.128939270 C9 C 1.194453190 0.704286700 1.191731670 C10 C 0.661456100 0.613758990 0.848717650 C11 C 0.554809620 0.619934090 0.906678780 C12 C 0.468764540 0.643732780 0.796848280 C13 C 0.300951960 0.679959840 0.667395420 C14 C 0.804320550 0.620120180 0.649163380 C15 C 0.813986030 0.571555020 0.655237320 C16 C 0.839438730 0.545545570 0.519118510 C17 C 0.844277660 0.501905430 0.550770770 C18 C 0.892434070 0.636547390 0.810091940 C19 C 0.983879660 0.665196430 0.804213930 C20 C 1.054714870 0.676229740 0.966138240 C21 C 0.681426130 0.630818540 0.686293220 C22 C 0.595431550 0.654635330 0.576286640 C23 C 0.488780680 0.660831870 0.634047750 H1 H 0.752107980 0.575514750 1.073839940 H2 H 0.783382590 0.497671300 0.974947060 H3 H 0.927829200 0.617319420 1.260045150 H4 H 0.539388540 0.606755680 1.032115160 H5 H 0.826760330 0.419080980 0.794221700 H6 H 1.130899110 0.671056720 1.394593430 H7 H 0.312900970 0.648775380 0.914546880 H8 H 0.819833660 0.633369700 0.523000930 H9 H 0.854849860 0.558722470 0.393674310 H10 H 0.999296830 0.678370930 0.678768860 H11 H 0.610856480 0.667807250 0.450841160 H12 H 0.884815890 0.468675290 0.322032580 H13 H 1.188953730 0.720651960 0.922405100 H14 H 0.370957520 0.698370520 0.442359290 O1 O 0.877677770 0.393550780 0.482812410 O2 O 1.277134650 0.724508150 1.271362410 O3 O 0.202746150 0.695238000 0.640843660 N1 N 0.835631400 0.440899720 0.700804340 N2 N 1.120129340 0.676589620 1.262381090 N3 N 0.355003590 0.655759280 0.813381990 N4 N 0.866898330 0.467609910 0.446496300 N5 N 1.151396870 0.703299630 1.008072920 N6 N 0.386270780 0.682469320 0.559073390 #END data_T2_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 23.2196 _cell_length_b 7.4253 _cell_length_c 35.9321 _cell_angle_alpha 90.0 _cell_angle_beta 115.0517 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144287240 0.826243980 0.888021990 C2 C 0.097540510 0.905459250 0.903434220 C3 C 0.058244880 0.807691010 0.916406670 C4 C 0.018934670 0.905238900 0.929379050 C5 C -0.053623340 0.999999590 0.953313830 C6 C 0.125947880 0.905458890 0.845200050 C7 C 0.110534970 0.807689960 0.809191840 C8 C 0.095120410 0.905240370 0.773174800 C9 C 0.066671940 1.000001210 0.706701860 C10 C 0.209381210 0.905458520 0.915436430 C11 C 0.264115100 0.807690350 0.938498840 C12 C 0.318861940 0.905239780 0.961569140 C13 C 0.419901380 0.999999510 1.004149000 C14 C 0.144287210 1.173756550 0.888022100 C15 C 0.097540620 1.094541190 0.903434280 C16 C 0.058244940 1.192308860 0.916406810 C17 C 0.018934760 1.094760420 0.929379140 C18 C 0.125947880 1.094542040 0.845200060 C19 C 0.110534950 1.192311840 0.809192000 C20 C 0.095120350 1.094762290 0.773174760 C21 C 0.209381280 1.094541810 0.915436500 C22 C 0.264115020 1.192310080 0.938498900 C23 C 0.318862090 1.094760890 0.961569220 H1 H 0.144285300 0.679375900 0.888022090 H2 H 0.058251650 0.661661420 0.916409360 H3 H 0.110536850 0.661660350 0.809193830 H4 H 0.264111200 0.661660610 0.938499860 H5 H -0.036899090 0.725154710 0.947797310 H6 H 0.073238050 0.725156030 0.722024300 H7 H 0.396609110 0.725154870 0.994341630 H8 H 0.144285370 1.320624610 0.888022270 H9 H 0.058251630 1.338338470 0.916409710 H10 H 0.110536810 1.338341440 0.809194230 H11 H 0.264111170 1.338339810 0.938499970 H12 H -0.036898960 1.274844590 0.947797500 H13 H 0.073239430 1.274846190 0.722024350 H14 H 0.396609580 1.274845170 0.994341120 O1 O -0.093692180 0.999999710 0.966531480 O2 O 0.050973240 1.000001720 0.669994570 O3 O 0.475695820 0.999999690 1.027668580 N1 N -0.025185120 0.851975850 0.943937850 N2 N 0.077826640 0.851977330 0.732751930 N3 N 0.380306420 0.851975980 0.987462110 N4 N -0.025184910 1.148023680 0.943937980 N5 N 0.077826410 1.148025300 0.732751960 N6 N 0.380306360 1.148024220 0.987462270 #END data_T2_01650 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 20.8912 _cell_length_b 8.0358 _cell_length_c 30.1561 _cell_angle_alpha 90.0 _cell_angle_beta 147.7884 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712381510 0.098642520 0.028254060 C2 C 0.575104440 0.093884480 -0.050937570 C3 C 0.504962520 -0.042305680 -0.080132640 C4 C 0.380974880 -0.021431480 -0.153765290 C5 C 0.175642620 -0.051495350 -0.270274640 C6 C 0.746493720 0.150787760 0.001117370 C7 C 0.820488120 0.062443990 0.015692820 C8 C 0.840677140 0.131187580 -0.014151730 C9 C 0.901437510 0.189476030 -0.049837620 C10 C 0.750067050 0.242391800 0.080543880 C11 C 0.827025630 0.231059220 0.161891260 C12 C 0.850170790 0.376827210 0.198831590 C13 C 0.916380850 0.577269480 0.286401040 C14 C 0.616623330 0.378131610 -0.050779400 C15 C 0.523002520 0.245954940 -0.093939620 C16 C 0.398980000 0.267025680 -0.167604710 C17 C 0.328751790 0.130992520 -0.196867300 C18 C 0.694391390 0.302859070 -0.041885060 C19 C 0.714504240 0.371778490 -0.071780280 C20 C 0.788453900 0.283611710 -0.057254000 C21 C 0.697964650 0.394463280 0.037541470 C22 C 0.721042450 0.540391920 0.074418610 C23 C 0.797947860 0.529250940 0.155729730 H1 H 0.752847690 -0.019479750 0.061653300 H2 H 0.545207900 -0.159742530 -0.046914340 H3 H 0.860726150 -0.054999310 0.048905400 H4 H 0.867255410 0.113608250 0.195097210 H5 H 0.292685590 -0.248045150 -0.185880440 H6 H 0.957162510 -0.027426800 0.015937830 H7 H 0.970814960 0.327582730 0.323750170 H8 H 0.576149820 0.496248620 -0.084183310 H9 H 0.358747090 0.384479100 -0.200808460 H10 H 0.674264190 0.489225560 -0.104989630 H11 H 0.680794540 0.657831690 0.041202680 H12 H 0.141217030 0.194046520 -0.310894130 H13 H 0.805696430 0.414666840 -0.109074360 H14 H 0.819348380 0.769675400 0.198737020 O1 O 0.076670980 -0.110184110 -0.322713680 O2 O 0.949428850 0.179593700 -0.057629940 O3 O 0.967346950 0.645868490 0.346655610 N1 N 0.286664010 -0.128892430 -0.199393940 N2 N 0.908192410 0.077459160 -0.010626570 N3 N 0.920992300 0.409537640 0.277304040 N4 N 0.205087400 0.109206130 -0.266722710 N5 N 0.826615180 0.315557290 -0.077955850 N6 N 0.839415030 0.647636170 0.209974850 #END data_T2_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 20.3167 _cell_length_b 41.2881 _cell_length_c 10.7088 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720142580 0.495792060 0.655484080 C2 C 0.658361590 0.483918100 0.587883700 C3 C 0.648993400 0.483279340 0.459164690 C4 C 0.589024910 0.471525420 0.415820140 C5 C 0.500430220 0.454691050 0.298542590 C6 C 0.697321310 0.522327710 0.745276670 C7 C 0.720713780 0.553995990 0.748923990 C8 C 0.693517800 0.574554090 0.837984260 C9 C 0.665413270 0.617349510 0.965068990 C10 C 0.743197360 0.467601150 0.737198720 C11 C 0.805154500 0.453244540 0.734017530 C12 C 0.816530420 0.427765190 0.816238440 C13 C 0.859612120 0.385593180 0.930695440 C14 C 0.630133290 0.476013590 0.807424590 C15 C 0.609387530 0.473156620 0.670554860 C16 C 0.549373540 0.461389050 0.627328590 C17 C 0.539936990 0.460738900 0.498683450 C18 C 0.648346880 0.511566190 0.827948310 C19 C 0.621092800 0.532105440 0.917089470 C20 C 0.644429690 0.563767640 0.920847740 C21 C 0.694222930 0.456839570 0.819870380 C22 C 0.705534060 0.431354180 0.902182140 C23 C 0.767442650 0.416978680 0.899101630 H1 H 0.758181310 0.504151000 0.591266680 H2 H 0.686821110 0.491588150 0.395322320 H3 H 0.758537820 0.562305640 0.685075410 H4 H 0.842974290 0.461555270 0.670161850 H5 H 0.586381070 0.472970530 0.214954920 H6 H 0.737428390 0.621883700 0.825169780 H7 H 0.915207780 0.409708380 0.793676010 H8 H 0.592091490 0.467654730 0.871635620 H9 H 0.511554860 0.453075380 0.691180830 H10 H 0.583270510 0.523792620 0.980935650 H11 H 0.667707560 0.423042550 0.966021800 H12 H 0.444005920 0.441685230 0.455292210 H13 H 0.595054210 0.590598400 1.065509430 H14 H 0.772833000 0.378423550 1.034015400 O1 O 0.465059320 0.448372810 0.210898190 O2 O 0.663455600 0.643959160 1.012384920 O3 O 0.896953190 0.365279010 0.971007430 N1 N 0.563872340 0.467596460 0.296017540 N2 N 0.705153020 0.606889100 0.866792190 N3 N 0.871451140 0.408431160 0.837360610 N4 N 0.487193110 0.450747050 0.425456750 N5 N 0.628473450 0.590039770 0.996230990 N6 N 0.794771570 0.391581710 0.966799520 #END data_T2_01652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5804 _cell_length_b 22.5844 _cell_length_c 27.4028 _cell_angle_alpha 90.0 _cell_angle_beta 126.726 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232289470 0.647576220 0.835373920 C2 C 0.214927730 0.657787620 0.885420620 C3 C 0.112953360 0.689646500 0.879383190 C4 C 0.114762730 0.693844720 0.930525480 C5 C 0.072801860 0.713681710 0.999955120 C6 C 0.370435330 0.670830670 0.860458490 C7 C 0.399252980 0.713666840 0.833430860 C8 C 0.531883520 0.728838380 0.863575670 C9 C 0.731349890 0.768919660 0.894248300 C10 C 0.237781110 0.580436300 0.829801860 C11 C 0.155023030 0.547262790 0.777003310 C12 C 0.176042870 0.486406710 0.781372110 C13 C 0.169517090 0.386171880 0.764473930 C14 C 0.416956300 0.598344980 0.937096520 C15 C 0.315405210 0.631000780 0.940767920 C16 C 0.317337780 0.635158560 0.991967070 C17 C 0.215473730 0.666995580 0.986001470 C18 C 0.470913530 0.644043740 0.915806200 C19 C 0.603639430 0.659178380 0.946015980 C20 C 0.632594940 0.701989360 0.919051840 C21 C 0.338259240 0.553649280 0.885149600 C22 C 0.359408540 0.492774710 0.889587810 C23 C 0.276753640 0.459557600 0.836847940 H1 H 0.154243090 0.668383820 0.792384260 H2 H 0.035350300 0.710328400 0.836634930 H3 H 0.321649340 0.734352250 0.790685020 H4 H 0.077418990 0.567952380 0.734260230 H5 H -0.051972170 0.744951490 0.909893900 H6 H 0.550931020 0.795517420 0.813115790 H7 H 0.036557440 0.445116050 0.694313690 H8 H 0.495000250 0.577539620 0.980088180 H9 H 0.394933470 0.614465130 1.034709380 H10 H 0.681234590 0.638488390 0.988760640 H11 H 0.437003910 0.472088930 0.932335260 H12 H 0.240130910 0.667078160 1.070797030 H13 H 0.843035190 0.717643330 0.974018330 H14 H 0.328662640 0.367242820 0.855216640 O1 O 0.021821610 0.732049670 1.022978620 O2 O 0.813696310 0.798459290 0.895863310 O3 O 0.138090740 0.338231110 0.739827060 N1 N 0.030312660 0.721612750 0.940286510 N2 N 0.594258300 0.768917620 0.849766150 N3 N 0.113150150 0.441161410 0.738636640 N4 N 0.187631330 0.679672230 1.026944440 N5 N 0.751577060 0.726977390 0.936424330 N6 N 0.270468840 0.399220970 0.825294830 #END data_T2_01653 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 15.4029 _cell_length_b 15.4029 _cell_length_c 15.4029 _cell_angle_alpha 85.5683 _cell_angle_beta 85.5683 _cell_angle_gamma 85.5683 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616114090 0.788499030 0.053470700 C2 C 0.522063420 0.819011870 0.034850230 C3 C 0.496191770 0.890822870 -0.020060440 C4 C 0.407074640 0.907793680 -0.028359160 C5 C 0.270206220 0.963072800 -0.064014190 C6 C 0.620012190 0.786190280 0.152563410 C7 C 0.676513700 0.830407210 0.196659290 C8 C 0.669792770 0.819768340 0.287386990 C9 C 0.684996360 0.824083800 0.434481410 C10 C 0.629336860 0.693541140 0.029706850 C11 C 0.693655590 0.659863070 -0.029526270 C12 C 0.694748980 0.571313550 -0.042158100 C13 C 0.724370940 0.431839120 -0.085826500 C14 C 0.503613540 0.690896490 0.136407900 C15 C 0.460851890 0.765906080 0.079976480 C16 C 0.371679190 0.782798800 0.071732280 C17 C 0.345720770 0.854564420 0.016871940 C18 C 0.558800220 0.733084280 0.197690020 C19 C 0.551999660 0.722382100 0.288452870 C20 C 0.608438740 0.766539150 0.332618380 C21 C 0.568124830 0.640435030 0.074833380 C22 C 0.569142300 0.551838640 0.062266980 C23 C 0.633395290 0.518084360 0.003072880 H1 H 0.663657540 0.829750680 0.018418640 H2 H 0.543470240 0.931829270 -0.054915990 H3 H 0.723787660 0.871419110 0.161804300 H4 H 0.740924460 0.700881470 -0.064380350 H5 H 0.383658110 1.021389830 -0.116178240 H6 H 0.763405610 0.894137790 0.340195050 H7 H 0.799436370 0.535049550 -0.136157160 H8 H 0.456065680 0.649649100 0.171458820 H9 H 0.324408830 0.741777380 0.106579140 H10 H 0.504724910 0.681366080 0.323300330 H11 H 0.521862640 0.510828980 0.097115780 H12 H 0.205706670 0.867003450 0.015010470 H13 H 0.585455610 0.739749940 0.471384320 H14 H 0.621485990 0.380662670 -0.004966920 O1 O 0.211563740 1.008297060 -0.096193250 O2 O 0.710343930 0.841151360 0.503222240 O3 O 0.757660170 0.369517300 -0.122441870 N1 N 0.359740750 0.972549680 -0.076512730 N2 N 0.714942610 0.853529930 0.350373030 N3 N 0.748662060 0.517640310 -0.095177140 N4 N 0.263901120 0.889401290 -0.005858140 N5 N 0.619102580 0.770381970 0.421027760 N6 N 0.652821970 0.434492100 -0.024522540 #END data_T2_01654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9632 _cell_length_b 25.4421 _cell_length_c 12.4533 _cell_angle_alpha 90.0 _cell_angle_beta 43.0668 _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 0.187313640 0.440848640 0.587880730 C2 C 0.152814190 0.427652450 0.545998100 C3 C 0.115683810 0.462026680 0.553574370 C4 C 0.088206520 0.442378770 0.510254200 C5 C 0.033266020 0.429699810 0.452553920 C6 C 0.163850650 0.401226210 0.713858680 C7 C 0.135993380 0.413373970 0.862628630 C8 C 0.117798820 0.371494300 0.960521400 C9 C 0.079999100 0.317788450 1.163417660 C10 C 0.257045550 0.427938480 0.441828350 C11 C 0.307547020 0.462552640 0.361826930 C12 C 0.367728540 0.443146480 0.230887150 C13 C 0.474578320 0.430918100 0.011447200 C14 C 0.204512180 0.344729680 0.497308190 C15 C 0.162172020 0.375354010 0.496717440 C16 C 0.134718810 0.355644730 0.453330910 C17 C 0.097586140 0.389958760 0.460858880 C18 C 0.173208450 0.348927430 0.664577910 C19 C 0.155028480 0.306990910 0.762384040 C20 C 0.127178280 0.319074150 0.911126430 C21 C 0.266403440 0.375639680 0.392547300 C22 C 0.326581950 0.356170150 0.261583260 C23 C 0.377108190 0.390726580 0.181491860 H1 H 0.180043340 0.481471220 0.626159830 H2 H 0.108463570 0.502418090 0.591621570 H3 H 0.128768490 0.453765280 0.900680940 H4 H 0.300316670 0.502943830 0.399885760 H5 H 0.033408400 0.502600860 0.531792750 H6 H 0.076198740 0.400145870 1.182583720 H7 H 0.437427650 0.503718350 0.127946650 H8 H 0.211779110 0.304107390 0.459030470 H9 H 0.141952650 0.315255160 0.415258020 H10 H 0.162257790 0.266601250 0.724316220 H11 H 0.333805810 0.315780200 0.223522430 H12 H 0.060612920 0.350561410 0.388526310 H13 H 0.103404390 0.248106240 1.039316940 H14 H 0.464632340 0.351678470 -0.015317850 O1 O 0.000336350 0.437172070 0.434328350 O2 O 0.056545760 0.302604270 1.289091540 O3 O 0.530993270 0.438641560 -0.096112190 N1 N 0.049312880 0.465340730 0.504052660 N2 N 0.089329990 0.369505660 1.112801910 N3 N 0.427218250 0.466380810 0.126344320 N4 N 0.063964610 0.383456470 0.426893130 N5 N 0.103981330 0.287621360 1.035642890 N6 N 0.441869770 0.384496480 0.049184770 #END data_T2_01655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5795 _cell_length_b 10.8103 _cell_length_c 39.7122 _cell_angle_alpha 90.0 _cell_angle_beta 52.9303 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729213060 0.923148730 0.659596960 C2 C 0.814993630 0.980212360 0.671009150 C3 C 0.816899040 0.944084900 0.704280070 C4 C 0.902288340 1.007880370 0.709419480 C5 C 1.023417470 1.082014360 0.731193990 C6 C 0.648414010 1.029514720 0.659914050 C7 C 0.510211510 1.034863260 0.683858340 C8 C 0.455467500 1.140137250 0.679664610 C9 C 0.317982920 1.290807160 0.684210210 C10 C 0.825816140 0.881271980 0.613626300 C11 C 0.836818460 0.761962280 0.598652810 C12 C 0.931321820 0.742545820 0.555533170 C13 C 1.069292160 0.663087390 0.488237980 C14 C 0.877745660 1.100914920 0.609531350 C15 C 0.895810340 1.076935040 0.643768340 C16 C 0.981291100 1.140831780 0.648868700 C17 C 0.983293010 1.104827870 0.682115320 C18 C 0.729231110 1.126238160 0.632673110 C19 C 0.674605410 1.231612230 0.628446440 C20 C 0.536472060 1.237085210 0.652360490 C21 C 0.906633480 0.977995360 0.586385300 C22 C 1.001211180 0.958710310 0.543241240 C23 C 1.012326340 0.839493070 0.528229070 H1 H 0.666439980 0.848021310 0.680757030 H2 H 0.754489740 0.869376680 0.725314750 H3 H 0.447801260 0.960159580 0.704895560 H4 H 0.774406630 0.687264050 0.619693030 H5 H 0.887361240 0.935505500 0.762624830 H6 H 0.241535180 1.126649800 0.719607750 H7 H 0.929373450 0.551975030 0.540200180 H8 H 0.940520240 1.176044870 0.588373200 H9 H 1.043713170 1.215523060 0.627826870 H10 H 0.737026480 1.306308010 0.607407090 H11 H 1.063630280 1.033411860 0.522204840 H12 H 1.122307840 1.216693080 0.683431730 H13 H 0.476481230 1.407836750 0.640413970 H14 H 1.164318190 0.833163420 0.461006880 O1 O 1.067942560 1.096184640 0.750757620 O2 O 0.219694120 1.347233240 0.694253590 O3 O 1.123133600 0.592434760 0.458615490 N1 N 0.928562790 0.996231190 0.738634270 N2 N 0.324465210 1.175033030 0.698401260 N3 N 0.967826640 0.637502010 0.530585090 N4 N 1.055098600 1.147670920 0.695982970 N5 N 0.451000920 1.326473270 0.655750180 N6 N 1.094362760 0.788942130 0.487933890 #END data_T2_01656 loop_ _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 26.3936 _cell_length_b 13.3514 _cell_length_c 15.6149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568662570 0.299557300 0.640733610 C2 C 0.589428030 0.199109560 0.672166990 C3 C 0.588899750 0.164928610 0.756364790 C4 C 0.609737180 0.070968320 0.771936320 C5 C 0.638877300 -0.076342330 0.830644350 C6 C 0.612651300 0.352077650 0.595437080 C7 C 0.631661020 0.446548340 0.615108200 C8 C 0.672036250 0.481269600 0.566131780 C9 C 0.737226760 0.571446380 0.505709990 C10 C 0.529889470 0.274762870 0.571076500 C11 C 0.479305040 0.304188700 0.570282030 C12 C 0.450068700 0.273842440 0.500840050 C13 C 0.386784330 0.243926020 0.402649720 C14 C 0.606664910 0.193219120 0.518606060 C15 C 0.610105080 0.141250960 0.605717140 C16 C 0.630959690 0.047236330 0.621197120 C17 C 0.630462290 0.012975160 0.705332010 C18 C 0.633328590 0.294218700 0.528986860 C19 C 0.673721420 0.328854670 0.479939220 C20 C 0.692761550 0.423276430 0.499527380 C21 C 0.550566690 0.216903770 0.504626240 C22 C 0.521365310 0.186495860 0.435113790 C23 C 0.470793740 0.215849420 0.434235850 H1 H 0.552602590 0.344496570 0.692350030 H2 H 0.572925790 0.209613610 0.807680020 H3 H 0.615689780 0.491230390 0.666427720 H4 H 0.463337080 0.348867650 0.621606530 H5 H 0.604493190 0.035029610 0.906026520 H6 H 0.694528790 0.628085850 0.608542620 H7 H 0.373700860 0.328221490 0.514204990 H8 H 0.622726480 0.148275810 0.466993630 H9 H 0.646923900 0.002551380 0.569873170 H10 H 0.689688310 0.284166870 0.428619480 H11 H 0.537335580 0.141805330 0.383798700 H12 H 0.664604590 -0.133174370 0.712846950 H13 H 0.754639740 0.459883270 0.415361590 H14 H 0.433812590 0.160019260 0.321024340 O1 O 0.649246780 -0.141679410 0.881455320 O2 O 0.767498470 0.637265390 0.490723110 O3 O 0.346111980 0.243402980 0.366823590 N1 N 0.615327370 0.015313490 0.846606780 N2 N 0.699550250 0.570043980 0.568352490 N3 N 0.399458150 0.289583270 0.480097780 N4 N 0.647701630 -0.075276470 0.742565470 N5 N 0.731924790 0.479453780 0.464311480 N6 N 0.431832560 0.198992880 0.376056620 #END data_T2_01657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.168 _cell_length_b 14.2237 _cell_length_c 21.4343 _cell_angle_alpha 90.0 _cell_angle_beta 111.0263 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606913000 0.791098270 0.912881240 C2 C 0.573014770 0.804083230 0.974505180 C3 C 0.485266730 0.863316780 0.979195630 C4 C 0.467873870 0.865132230 1.039888100 C5 C 0.405069080 0.893568970 1.127459560 C6 C 0.738426920 0.813371090 0.935391250 C7 C 0.789801590 0.880427320 0.907190670 C8 C 0.911561570 0.890057300 0.934980870 C9 C 1.105560640 0.932905690 0.961823230 C10 C 0.594899340 0.685950430 0.896868880 C11 C 0.525553090 0.645864780 0.836286900 C12 C 0.526554880 0.548328260 0.831689870 C13 C 0.497678810 0.393391120 0.798760360 C14 C 0.732102870 0.688912420 1.012503030 C15 C 0.641130770 0.748483680 1.028709410 C16 C 0.623823600 0.750220030 1.089454340 C17 C 0.536148160 0.809403400 1.094218340 C18 C 0.806543440 0.757771330 0.989595880 C19 C 0.928359780 0.767329430 1.017450630 C20 C 0.979836230 0.834328590 0.989311300 C21 C 0.663015760 0.630350520 0.951073530 C22 C 0.664110730 0.532767650 0.946546270 C23 C 0.594828990 0.492599510 0.886019980 H1 H 0.554003140 0.834286600 0.870779880 H2 H 0.432656330 0.906248280 0.937329100 H3 H 0.737190670 0.923364100 0.865327500 H4 H 0.472941910 0.688807920 0.794427610 H5 H 0.328401010 0.961409590 1.034746280 H6 H 0.969703570 0.997415540 0.883101310 H7 H 0.413171180 0.503497330 0.733826430 H8 H 0.785010220 0.645727660 1.054607220 H9 H 0.676425810 0.707271670 1.131312840 H10 H 0.980961540 0.724386260 1.059312400 H11 H 0.716712820 0.489830830 0.988411870 H12 H 0.526424360 0.799773420 1.192326340 H13 H 1.167727990 0.835778140 1.040680480 H14 H 0.611196690 0.341861140 0.891406130 O1 O 0.351534410 0.924660090 1.160817930 O2 O 1.193843980 0.971943300 0.961637150 O3 O 0.462865130 0.323216370 0.765578210 N1 N 0.389726340 0.915025540 1.061351510 N2 N 0.989590250 0.948714450 0.919511210 N3 N 0.469049350 0.486714820 0.779875630 N4 N 0.496376250 0.827972600 1.146219700 N5 N 1.096240240 0.861661940 1.004379710 N6 N 0.575699200 0.399662010 0.864744120 #END data_T2_01658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.6057 _cell_length_b 14.4089 _cell_length_c 12.4973 _cell_angle_alpha 90.0 _cell_angle_beta 136.5296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319039080 0.735641370 0.409571740 C2 C 0.355608370 0.766583310 0.579629170 C3 C 0.345169910 0.807688530 0.653054310 C4 C 0.383676160 0.830853930 0.809193850 C5 C 0.433376110 0.881461390 1.061254210 C6 C 0.332423010 0.785902880 0.337550260 C7 C 0.302486160 0.843269590 0.207382720 C8 C 0.321489000 0.882689500 0.159878560 C9 C 0.335192160 0.963281970 0.036101260 C10 C 0.328632190 0.632577700 0.412144290 C11 C 0.295513590 0.561019030 0.344754900 C12 C 0.311334770 0.471483050 0.360055590 C13 C 0.319166870 0.314075560 0.352198720 C14 C 0.406116130 0.703693460 0.556692650 C15 C 0.402987040 0.749200300 0.659677570 C16 C 0.441544490 0.772329280 0.815883780 C17 C 0.431164990 0.813430470 0.889428440 C18 C 0.379802010 0.768519910 0.417599210 C19 C 0.398861780 0.807910040 0.370214190 C20 C 0.368977950 0.865266290 0.240113230 C21 C 0.376011220 0.615194600 0.492193410 C22 C 0.391888670 0.525659830 0.507585240 C23 C 0.358823480 0.454059580 0.440289950 H1 H 0.282238570 0.749145460 0.347398580 H2 H 0.308577820 0.821103630 0.591228440 H3 H 0.265895200 0.856690720 0.145563650 H4 H 0.258923910 0.574447400 0.282943260 H5 H 0.358525070 0.893055660 0.896046980 H6 H 0.268635860 0.967954680 -0.042492350 H7 H 0.253968830 0.373613870 0.246929050 H8 H 0.442917750 0.690193330 0.618873680 H9 H 0.478134430 0.758894450 0.877703020 H10 H 0.435452840 0.794481130 0.432040030 H11 H 0.428481000 0.512238230 0.569417950 H12 H 0.496262140 0.842520740 1.128760320 H13 H 0.406372610 0.917418480 0.190218290 H14 H 0.391705710 0.323079160 0.479639610 O1 O 0.447709660 0.914219160 1.178296310 O2 O 0.329644400 1.012584820 -0.054423650 O3 O 0.310382020 0.231959070 0.325729680 N1 N 0.386113840 0.871815920 0.915535530 N2 N 0.302034930 0.941886220 0.037652360 N3 N 0.288311610 0.385954960 0.308329520 N4 N 0.460295190 0.844599040 1.040868360 N5 N 0.376216410 0.914669870 0.162985730 N6 N 0.362493160 0.358738300 0.433663110 #END data_T2_01659 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 20.6452 _cell_length_b 40.6133 _cell_length_c 10.5218 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722371940 0.509496150 0.309292000 C2 C 0.753358910 0.533645920 0.402832820 C3 C 0.819482420 0.538462430 0.420652480 C4 C 0.838010970 0.561695950 0.510750710 C5 C 0.892990840 0.596531240 0.645503880 C6 C 0.678186330 0.487250020 0.388326130 C7 C 0.681090660 0.453044170 0.393960500 C8 C 0.636381210 0.437247680 0.471859100 C9 C 0.574650730 0.400053200 0.584079540 C10 C 0.677645460 0.530001500 0.224617850 C11 C 0.680112320 0.531753420 0.092604820 C12 C 0.634969800 0.551925300 0.032824520 C13 C 0.572442420 0.581115230 -0.109052590 C14 C 0.637669620 0.542261530 0.437852290 C15 C 0.707272200 0.551473600 0.472782430 C16 C 0.725736040 0.574726300 0.562939480 C17 C 0.791817140 0.579565080 0.580862900 C18 C 0.632099350 0.505077770 0.458276350 C19 C 0.587343400 0.489308460 0.536249110 C20 C 0.590187310 0.455116780 0.541971760 C21 C 0.631558470 0.547829310 0.294568000 C22 C 0.586365540 0.568017440 0.234892780 C23 C 0.588776040 0.569794390 0.102936490 H1 H 0.758171050 0.495648940 0.254961950 H2 H 0.855072750 0.524695230 0.366617880 H3 H 0.716684150 0.439276990 0.339933800 H4 H 0.715709440 0.517986150 0.038587460 H5 H 0.941985310 0.564647670 0.520846750 H6 H 0.650539930 0.384771440 0.464602120 H7 H 0.648530350 0.550538270 -0.169946280 H8 H 0.601873710 0.556109360 0.492188050 H9 H 0.690140400 0.588496150 0.616950560 H10 H 0.551750830 0.503078330 0.590267950 H11 H 0.550776320 0.581787110 0.288921040 H12 H 0.808004410 0.616475440 0.724201120 H13 H 0.516557860 0.436598990 0.667954720 H14 H 0.514548450 0.602365510 0.033408050 O1 O 0.936107370 0.610834550 0.700559710 O2 O 0.553308130 0.374578940 0.626674030 O3 O 0.550674760 0.592305460 -0.206759070 N1 N 0.898473320 0.572426980 0.551665820 N2 N 0.625865370 0.404173550 0.499069800 N3 N 0.623972740 0.559220520 -0.094476790 N4 N 0.826314830 0.600340000 0.661186650 N5 N 0.553707090 0.432086570 0.608591380 N6 N 0.551814390 0.587133630 0.015044580 #END data_T2_01660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.6546 _cell_length_b 9.6411 _cell_length_c 20.4896 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833146660 0.621591260 0.644304570 C2 C 0.882098500 0.667102320 0.634528240 C3 C 0.897437160 0.761444310 0.588154970 C4 C 0.943467950 0.789208780 0.587119410 C5 C 1.015026540 0.869501450 0.565402760 C6 C 0.832951990 0.463495170 0.637994090 C7 C 0.806959930 0.386588710 0.594528440 C8 C 0.811647920 0.243068910 0.596407790 C9 C 0.806902860 0.007260580 0.580077190 C10 C 0.821720460 0.653173740 0.715573770 C11 C 0.786296230 0.735802380 0.737339050 C12 C 0.781552250 0.751865890 0.804463740 C13 C 0.759401490 0.810589140 0.908549080 C14 C 0.887739660 0.503122860 0.724988940 C15 C 0.911802540 0.602643480 0.678428760 C16 C 0.957859220 0.630326610 0.677454400 C17 C 0.973241060 0.724600180 0.631122010 C18 C 0.862656250 0.399035820 0.681894820 C19 C 0.867382690 0.255469800 0.683828750 C20 C 0.841421110 0.178459860 0.640410350 C21 C 0.851424740 0.588714540 0.759474590 C22 C 0.846718640 0.604683900 0.826638790 C23 C 0.811325270 0.687257450 0.848466270 H1 H 0.810075460 0.671660520 0.610203870 H2 H 0.874493880 0.811232030 0.554255740 H3 H 0.784019190 0.436376500 0.560625600 H4 H 0.763358400 0.785589780 0.703431890 H5 H 0.958786990 0.937245400 0.511667000 H6 H 0.768245800 0.147861520 0.525106200 H7 H 0.724767120 0.883328320 0.825816260 H8 H 0.910813290 0.453056280 0.759087060 H9 H 0.980797530 0.580550760 0.711364540 H10 H 0.890323500 0.205693930 0.717735340 H11 H 0.869662250 0.554906950 0.860541140 H12 H 1.045141250 0.749854020 0.639292380 H13 H 0.854599270 -0.039531040 0.652732490 H14 H 0.811120860 0.695934330 0.953441780 O1 O 1.046322720 0.931681440 0.541260410 O2 O 0.796055520 -0.105122510 0.558917510 O3 O 0.738953190 0.860876970 0.953878350 N1 N 0.969563390 0.875848640 0.548171160 N2 N 0.791338680 0.137470850 0.560735540 N3 N 0.750661060 0.825376880 0.842014300 N4 N 1.016071340 0.774924830 0.616906770 N5 N 0.837846860 0.036546900 0.629470870 N6 N 0.797169270 0.724453150 0.910749840 #END data_T2_01661 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.4817 _cell_length_b 14.575 _cell_length_c 9.7695 _cell_angle_alpha 90.0 _cell_angle_beta 81.6398 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097389720 0.276019420 0.449965530 C2 C 0.005693770 0.227414280 0.570167990 C3 C 0.022612830 0.233222000 0.709045350 C4 C -0.072225720 0.183579070 0.803047570 C5 C -0.198451750 0.116149940 0.996137600 C6 C 0.155878120 0.200703930 0.348238730 C7 C 0.299115460 0.184036700 0.300473470 C8 C 0.330617350 0.111921230 0.207781370 C9 C 0.437551290 0.003030800 0.056313920 C10 C -0.005387990 0.332498140 0.376851020 C11 C 0.002215880 0.426653660 0.353195560 C12 C -0.101953960 0.465388350 0.284631170 C13 C -0.245419520 0.561082180 0.177700940 C14 C -0.101449130 0.177382030 0.370070320 C15 C -0.102494630 0.173745660 0.526696690 C16 C -0.197456860 0.124052800 0.620619270 C17 C -0.180665700 0.129785720 0.759475280 C18 C 0.047689150 0.147034840 0.304767210 C19 C 0.079043340 0.074866310 0.212046740 C20 C 0.222177410 0.058127510 0.164208970 C21 C -0.113577200 0.278829110 0.333379560 C22 C -0.217854770 0.317483740 0.264769190 C23 C -0.210393730 0.411595150 0.241058900 H1 H 0.181423660 0.317704680 0.483735730 H2 H 0.106162040 0.274678900 0.742612360 H3 H 0.382665570 0.225488850 0.334048480 H4 H 0.085767500 0.468100110 0.386779600 H5 H -0.024595630 0.203504310 1.009799360 H6 H 0.557665740 0.099949760 0.149377730 H7 H -0.067607220 0.610840710 0.260541430 H8 H -0.185484370 0.135693790 0.336308570 H9 H -0.281017750 0.082612150 0.587040700 H10 H -0.004516600 0.033420980 0.178475960 H11 H -0.301412880 0.276032530 0.231206740 H12 H -0.339115870 0.047481380 0.883422140 H13 H 0.243145940 -0.056072310 0.022997480 H14 H -0.382125860 0.454817340 0.134161420 O1 O -0.238216170 0.093766710 1.114799300 O2 O 0.526544280 -0.042238140 -0.015320240 O3 O -0.294718780 0.628782950 0.130703040 N1 N -0.085546470 0.174055290 0.945965180 N2 N 0.459093570 0.077183260 0.141154140 N3 N -0.125748310 0.555055990 0.245096240 N4 N -0.254938440 0.090025790 0.877901700 N5 N 0.289701670 -0.006846730 0.073091230 N6 N -0.295140640 0.471026170 0.177033280 #END data_T2_01662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8534 _cell_length_b 20.2198 _cell_length_c 11.4263 _cell_angle_alpha 83.0314 _cell_angle_beta 105.981 _cell_angle_gamma 135.2922 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191925720 0.298217150 0.185114050 C2 C 0.012710270 0.200224930 0.213837050 C3 C -0.074108880 0.181568760 0.306454870 C4 C -0.236904510 0.087155200 0.317716260 C5 C -0.504173990 -0.054025190 0.374041320 C6 C 0.349201600 0.298268940 0.191794650 C7 C 0.545388850 0.362066350 0.265888000 C8 C 0.665662020 0.350129000 0.258607910 C9 C 0.920801700 0.361168170 0.280701440 C10 C 0.121437740 0.304003520 0.050684530 C11 C 0.126034690 0.372599390 0.006132660 C12 C 0.054656070 0.365456990 -0.119818010 C13 C -0.043926040 0.385342060 -0.316740810 C14 C 0.056784030 0.163454260 0.040325140 C15 C -0.060820280 0.126900430 0.135057100 C16 C -0.223680130 0.032416790 0.146206120 C17 C -0.310606140 0.013660200 0.238753140 C18 C 0.275670690 0.224943920 0.113014340 C19 C 0.395815690 0.212912680 0.105637680 C20 C 0.591960590 0.276633810 0.179644880 C21 C 0.047906530 0.230678420 -0.028095930 C22 C -0.023537230 0.223446590 -0.154116640 C23 C -0.019045370 0.291962190 -0.198781040 H1 H 0.249036570 0.355169320 0.246308460 H2 H -0.017323940 0.238201950 0.367286670 H3 H 0.602169880 0.418695180 0.326727020 H4 H 0.182811920 0.429223320 0.066980280 H5 H -0.344183170 0.076628460 0.466470680 H6 H 0.960391150 0.456744910 0.381008330 H7 H 0.077144260 0.478859640 -0.165936680 H8 H -0.000333900 0.106497790 -0.020863950 H9 H -0.280472910 -0.024208760 0.085353370 H10 H 0.339019200 0.156282880 0.044792020 H11 H -0.080336620 0.166812080 -0.214953850 H12 H -0.557948120 -0.136537220 0.237445620 H13 H 0.746628750 0.243580630 0.151981390 H14 H -0.136616740 0.265695000 -0.394962170 O1 O -0.631419160 -0.111696520 0.426948610 O2 O 1.082059260 0.387568010 0.314688240 O3 O -0.078048980 0.416606550 -0.403683050 N1 N -0.356325500 0.044302700 0.398162710 N2 N 0.863946510 0.399849940 0.318235440 N3 N 0.037833030 0.420552640 -0.193369780 N4 N -0.471453340 -0.070502350 0.274815910 N5 N 0.748818430 0.285044500 0.194889220 N6 N -0.077295490 0.305747110 -0.316716370 #END data_T2_01663 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 24.5015 _cell_length_b 7.1697 _cell_length_c 23.0361 _cell_angle_alpha 90.0 _cell_angle_beta 120.9369 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349018500 0.036840030 0.233479200 C2 C 0.376779570 -0.105184100 0.206066650 C3 C 0.422671150 -0.069017740 0.189080810 C4 C 0.441794340 -0.217755820 0.164900120 C5 C 0.488768140 -0.411535140 0.123397960 C6 C 0.276922590 0.033009820 0.184999230 C7 C 0.238827960 0.185402960 0.150285460 C8 C 0.173946820 0.152916100 0.108380190 C9 C 0.065891610 0.173686040 0.034176880 C10 C 0.360783330 -0.042271990 0.300640810 C11 C 0.393224740 0.046788430 0.363167050 C12 C 0.398901450 -0.049051500 0.418525350 C13 C 0.421070210 -0.145210510 0.523831100 C14 C 0.301383680 -0.292128080 0.220697950 C15 C 0.350861390 -0.284175880 0.199112450 C16 C 0.369950180 -0.433111040 0.174934940 C17 C 0.415815950 -0.397163790 0.157929770 C18 C 0.251004180 -0.145983100 0.178044870 C19 C 0.186106530 -0.178694310 0.136139390 C20 C 0.147968230 -0.026492130 0.101409610 C21 C 0.334865010 -0.221265140 0.293686520 C22 C 0.340503470 -0.317306660 0.349020940 C23 C 0.372923110 -0.228459050 0.411555060 H1 H 0.369151060 0.175868950 0.238879500 H2 H 0.442690100 0.069219060 0.194458860 H3 H 0.258847350 0.323637340 0.155659230 H4 H 0.413244430 0.185020390 0.368535690 H5 H 0.512621580 -0.127368850 0.142269540 H6 H 0.125476430 0.408406070 0.060593050 H7 H 0.450652650 0.116438790 0.508866720 H8 H 0.281252730 -0.431160470 0.215294930 H9 H 0.349935790 -0.571348530 0.169571310 H10 H 0.166092520 -0.316934140 0.130771560 H11 H 0.320489420 -0.455548750 0.343647880 H12 H 0.437273590 -0.647725380 0.122052500 H13 H 0.050127770 -0.111949440 0.040376850 H14 H 0.375303400 -0.403916440 0.488649410 O1 O 0.521881770 -0.469009230 0.102403890 O2 O 0.013391380 0.234699340 -0.004866250 O3 O 0.440495130 -0.148789330 0.583910940 N1 N 0.485564340 -0.230629340 0.143746120 N2 N 0.123435350 0.270521850 0.067339420 N3 N 0.427581550 -0.002554480 0.486642100 N4 N 0.444983990 -0.510878980 0.132857890 N5 N 0.082854970 -0.009728070 0.056450800 N6 N 0.387001270 -0.282804760 0.475753680 #END data_T2_01664 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 27.4032 _cell_length_b 12.5482 _cell_length_c 8.3512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629935290 0.637127790 0.748403360 C2 C 0.574387260 0.648617980 0.742967290 C3 C 0.544971940 0.633126250 0.609117420 C4 C 0.494994080 0.647492960 0.628870540 C5 C 0.411729780 0.660994280 0.598251440 C6 C 0.649613400 0.743682080 0.809629370 C7 C 0.683463300 0.808155260 0.731834930 C8 C 0.696767650 0.902496220 0.807667130 C9 C 0.730296000 1.063578630 0.880550090 C10 C 0.640799570 0.555387210 0.879535220 C11 C 0.667220820 0.461513960 0.860505130 C12 C 0.673090920 0.397466670 0.995110220 C13 C 0.692896120 0.266226740 1.176461880 C14 C 0.593367540 0.690236180 1.021731590 C15 C 0.554490790 0.677514250 0.891685600 C16 C 0.504499790 0.691905130 0.911630100 C17 C 0.475051340 0.676456340 0.777934600 C18 C 0.629716790 0.772578700 0.958348540 C19 C 0.642990610 0.866934730 1.034350670 C20 C 0.676824860 0.931459980 0.956731360 C21 C 0.620902920 0.584283670 1.028254530 C22 C 0.626748400 0.520293320 1.163019140 C23 C 0.653148240 0.426429930 1.144173990 H1 H 0.645388290 0.614683730 0.632884980 H2 H 0.560340340 0.610799870 0.494268330 H3 H 0.698828940 0.785833290 0.616979940 H4 H 0.682583360 0.439197450 0.745643150 H5 H 0.457544160 0.619216510 0.406314880 H6 H 0.749196060 0.987777720 0.664767750 H7 H 0.714944830 0.257800010 0.935659540 H8 H 0.577911630 0.712682090 1.137244980 H9 H 0.489135450 0.714212260 1.026493470 H10 H 0.627623570 0.889246240 1.149208250 H11 H 0.611378480 0.542610660 1.277870130 H12 H 0.399701990 0.703222350 0.838661370 H13 H 0.691354860 1.071783110 1.097116130 H14 H 0.657103510 0.341807070 1.368007150 O1 O 0.371254990 0.660452640 0.540183740 O2 O 0.754324730 1.144526770 0.879653840 O3 O 0.709332290 0.185745510 1.235445210 N1 N 0.456027390 0.638747230 0.523036710 N2 N 0.728829170 0.983501850 0.764779160 N3 N 0.696804270 0.300711530 1.018177260 N4 N 0.424875240 0.683990310 0.755886780 N5 N 0.697676820 1.028745410 0.997628830 N6 N 0.665651860 0.345954800 1.251027300 #END data_T2_01665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1427 _cell_length_b 13.4385 _cell_length_c 16.5225 _cell_angle_alpha 90.0 _cell_angle_beta 132.0115 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674117530 0.509389250 0.866805960 C2 C 0.561124850 0.545795430 0.839619750 C3 C 0.480709480 0.486815630 0.832668940 C4 C 0.382938240 0.534293420 0.806839080 C5 C 0.210047640 0.575436000 0.767385660 C6 C 0.663713180 0.542237730 0.772063500 C7 C 0.669563310 0.480263240 0.708281070 C8 C 0.658090140 0.524749270 0.625617420 C9 C 0.644481500 0.560370430 0.481290960 C10 C 0.776445070 0.569669270 0.965796490 C11 C 0.877059680 0.530761540 1.064926670 C12 C 0.960367410 0.598318830 1.145216900 C13 C 1.121681550 0.676520570 1.301638130 C14 C 0.643289310 0.698807040 0.833240890 C15 C 0.544351410 0.648857860 0.821357060 C16 C 0.446589790 0.696458330 0.795520110 C17 C 0.366125810 0.637595450 0.788533990 C18 C 0.646939480 0.645300800 0.753800510 C19 C 0.635443080 0.689908120 0.671131840 C20 C 0.641277440 0.628051460 0.607311950 C21 C 0.759671420 0.672732440 0.947533650 C22 C 0.842939590 0.740405210 1.027777420 C23 C 0.943555100 0.701620660 1.126911910 H1 H 0.687142310 0.429335870 0.880989810 H2 H 0.493675380 0.407221420 0.846784330 H3 H 0.682519910 0.400667940 0.722390650 H4 H 0.890005440 0.451164870 1.079029180 H5 H 0.272341870 0.428049190 0.800916810 H6 H 0.670079550 0.414257950 0.539004020 H7 H 1.106931560 0.520592260 1.290029100 H8 H 0.630256700 0.778859700 0.819053860 H9 H 0.433646550 0.776056070 0.781426650 H10 H 0.622490700 0.769504810 0.657032640 H11 H 0.829976640 0.820000670 1.013670890 H12 H 0.223578610 0.727667290 0.747824320 H13 H 0.621318910 0.713876430 0.485912460 H14 H 1.058169490 0.820210540 1.236935750 O1 O 0.119214110 0.569633030 0.750652780 O2 O 0.641630650 0.551520940 0.406656480 O3 O 1.215396510 0.691183470 1.393079750 N1 N 0.287642680 0.498872490 0.793566930 N2 N 0.659663660 0.485970570 0.548567120 N3 N 1.068304090 0.585432820 1.251049460 N4 N 0.261380380 0.660238580 0.764972960 N5 N 0.633400570 0.647336630 0.519972580 N6 N 1.042041200 0.746799080 1.222455240 #END data_T2_01666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.2186 _cell_length_b 11.9385 _cell_length_c 9.8448 _cell_angle_alpha 90.0 _cell_angle_beta 127.645 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495693800 0.427364220 0.999470890 C2 C 0.573694590 0.352929430 1.159192430 C3 C 0.563980520 0.357947160 1.292745600 C4 C 0.643724210 0.282600040 1.427213040 C5 C 0.751868020 0.178638820 1.675016840 C6 C 0.605872560 0.483424900 0.994685940 C7 C 0.623236810 0.598200360 0.989904430 C8 C 0.730054040 0.632630860 0.985986890 C9 C 0.888144420 0.731263150 0.978374510 C10 C 0.416320650 0.347951320 0.845577720 C11 C 0.274296530 0.348785280 0.715459710 C12 C 0.221686210 0.269241760 0.586185690 C13 C 0.085538490 0.157520400 0.347222800 C14 C 0.654826410 0.284380880 1.001021380 C15 C 0.660278660 0.275132070 1.160035730 C16 C 0.740104180 0.199696890 1.294461400 C17 C 0.730509520 0.204621750 1.428058310 C18 C 0.692457380 0.405627140 0.995529460 C19 C 0.799362380 0.439948340 0.991620540 C20 C 0.816839870 0.554652640 0.986832460 C21 C 0.502905370 0.270153360 0.846421160 C22 C 0.450421320 0.190534350 0.717175860 C23 C 0.308471270 0.191263640 0.587030840 H1 H 0.428442470 0.487792150 0.998821580 H2 H 0.497098920 0.418026150 1.292077860 H3 H 0.556362330 0.658279950 0.989250200 H4 H 0.207430510 0.408865930 0.714821190 H5 H 0.611086090 0.306698110 1.616771090 H6 H 0.735838050 0.812626460 0.978975300 H7 H 0.001060680 0.287353200 0.401193120 H8 H 0.722082280 0.223951660 1.001682280 H9 H 0.806961950 0.139608370 1.295097150 H10 H 0.866227160 0.379860450 0.992269550 H11 H 0.517294820 0.130447790 0.717840130 H12 H 0.862799280 0.080529250 1.619223180 H13 H 0.987549910 0.586458050 0.981423500 H14 H 0.252774440 0.061185770 0.403643240 O1 O 0.787625550 0.142758850 1.811628640 O2 O 0.951468250 0.807261440 0.973905090 O3 O -0.013612200 0.117342360 0.215042430 N1 N 0.658700860 0.264997170 1.577405360 N2 N 0.775404910 0.738235900 0.980845230 N3 N 0.088114160 0.246928340 0.440370860 N4 N 0.794266430 0.143188830 1.578725630 N5 N 0.910971200 0.616427610 0.982166640 N6 N 0.223680230 0.125119710 0.441691950 #END data_T2_01667 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 15.0356 _cell_length_b 21.0419 _cell_length_c 15.1623 _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 0.790549290 0.580697960 0.086558710 C2 C 0.807585630 0.511241710 0.062029480 C3 C 0.837220530 0.489246920 -0.019397120 C4 C 0.848694930 0.423977860 -0.028586660 C5 C 0.877784610 0.322405340 -0.077095080 C6 C 0.693954080 0.584032850 0.117889570 C7 C 0.628012160 0.623253780 0.083436040 C8 C 0.543893610 0.619217900 0.121237800 C9 C 0.396572920 0.630658680 0.159459120 C10 C 0.848025420 0.594183990 0.167672490 C11 C 0.911658120 0.641923070 0.175065370 C12 C 0.957150250 0.646403760 0.254719520 C13 C 1.049041140 0.673559940 0.370181360 C14 C 0.758241760 0.503724420 0.215110870 C15 C 0.790007070 0.469360420 0.131974950 C16 C 0.801463470 0.404054670 0.122881140 C17 C 0.831075580 0.381999190 0.041521420 C18 C 0.676375310 0.542151250 0.187835410 C19 C 0.592254780 0.538060530 0.225715690 C20 C 0.526273950 0.577239100 0.191345920 C21 C 0.830446780 0.552302350 0.237618410 C22 C 0.875900730 0.556730330 0.317344210 C23 C 0.939530970 0.604425200 0.324827480 H1 H 0.804203300 0.613227290 0.032227130 H2 H 0.850803080 0.521595610 -0.073411070 H3 H 0.641592580 0.655598980 0.029417540 H4 H 0.925235770 0.674264300 0.121041540 H5 H 0.894601550 0.401856770 -0.159505430 H6 H 0.454053750 0.684068180 0.057066530 H7 H 1.051395910 0.723331670 0.249970300 H8 H 0.744587750 0.471191700 0.269438540 H9 H 0.787894170 0.371712460 0.176905830 H10 H 0.578683360 0.505714920 0.279735920 H11 H 0.862326140 0.524380900 0.371359370 H12 H 0.843498110 0.280101340 0.043836480 H13 H 0.402950180 0.562313860 0.260409860 H14 H 1.000291060 0.601577030 0.453313040 O1 O 0.898714080 0.277904630 -0.123240880 O2 O 0.320086790 0.648576060 0.161219220 O3 O 1.104662160 0.700140210 0.414579960 N1 N 0.876701980 0.386771760 -0.099103260 N2 N 0.464616360 0.650741690 0.103466750 N3 N 1.023338790 0.687480600 0.283914660 N4 N 0.849179160 0.321197730 0.010411220 N5 N 0.437093280 0.585167360 0.212980880 N6 N 0.995815950 0.621906240 0.393429000 #END data_T2_01668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6008 _cell_length_b 9.7526 _cell_length_c 19.8411 _cell_angle_alpha 90.0 _cell_angle_beta 104.827 _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 0.210468530 0.212999720 0.560056890 C2 C 0.319361660 0.168072410 0.594943470 C3 C 0.348753540 0.080477970 0.651937960 C4 C 0.452039020 0.052026660 0.676068280 C5 C 0.610409680 -0.026286730 0.734964470 C6 C 0.210846090 0.369802530 0.562001900 C7 C 0.148979160 0.451878670 0.591300090 C8 C 0.160979640 0.593132660 0.587719880 C9 C 0.150872040 0.828005640 0.595467060 C10 C 0.191078730 0.173079120 0.483213420 C11 C 0.112616570 0.089697030 0.446271240 C12 C 0.108023200 0.065443380 0.376437510 C13 C 0.067294180 -0.005149050 0.261909090 C14 C 0.341909460 0.318238570 0.501557860 C15 C 0.390878670 0.225333030 0.563113980 C16 C 0.494228840 0.196953560 0.587192660 C17 C 0.523722300 0.109420310 0.644164770 C18 C 0.282363600 0.427063650 0.530172290 C19 C 0.294456130 0.568355310 0.526554190 C20 C 0.232663150 0.650526760 0.555816470 C21 C 0.262596310 0.230340080 0.451383740 C22 C 0.258092700 0.206173320 0.381525760 C23 C 0.179706290 0.122836880 0.344534020 H1 H 0.154920770 0.168521760 0.584782130 H2 H 0.293514950 0.036248910 0.676513450 H3 H 0.093745980 0.407649970 0.615880480 H4 H 0.057389530 0.045469170 0.470857380 H5 H 0.478212310 -0.084855260 0.763978870 H6 H 0.057497120 0.697251230 0.636262190 H7 H -0.018999240 -0.065520600 0.330900720 H8 H 0.397462420 0.362714150 0.476836460 H9 H 0.549457140 0.241169620 0.562604030 H10 H 0.349689720 0.612571800 0.501970370 H11 H 0.313332220 0.250391340 0.356947560 H12 H 0.686123330 0.081609840 0.671445870 H13 H 0.265406470 0.863717390 0.543727850 H14 H 0.188910620 0.100947070 0.238367230 O1 O 0.678074270 -0.085381520 0.776297830 O2 O 0.125484360 0.941863420 0.608542810 O3 O 0.025020240 -0.059999100 0.207474970 N1 N 0.506404590 -0.029188450 0.730546930 N2 N 0.112883830 0.702382870 0.611091470 N3 N 0.041311820 -0.011064060 0.325456740 N4 N 0.618379590 0.060465020 0.680711060 N5 N 0.224859330 0.792036510 0.561256000 N6 N 0.153287360 0.078589350 0.275621080 #END data_T2_01669 loop_ _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 32.3189 _cell_length_b 9.9685 _cell_length_c 8.403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376368230 0.792741430 0.044401190 C2 C 0.376352430 0.945995780 0.035207890 C3 C 0.356093180 1.032471300 0.139307160 C4 C 0.359897270 1.169354650 0.110567360 C5 C 0.356404220 1.399988240 0.115505380 C6 C 0.360230090 0.743110720 -0.116283480 C7 C 0.326406480 0.658961360 -0.139601840 C8 C 0.316647300 0.625172650 -0.295785250 C9 C 0.288127310 0.540815090 -0.526036780 C10 C 0.421811850 0.750410270 0.052660710 C11 C 0.439772080 0.672446340 0.171430740 C12 C 0.481809300 0.644854950 0.157377740 C13 C 0.548884660 0.571942270 0.189444910 C14 C 0.419191860 0.882376870 -0.191952690 C15 C 0.399652850 0.994766260 -0.093392530 C16 C 0.403489310 1.131677330 -0.122283130 C17 C 0.383251880 1.218238580 -0.018331960 C18 C 0.383530590 0.791881600 -0.244884830 C19 C 0.373803100 0.758168680 -0.401194770 C20 C 0.340001860 0.674056710 -0.424685120 C21 C 0.445112430 0.799181250 -0.075940560 C22 C 0.487168360 0.771652990 -0.090160960 C23 C 0.505163880 0.693738720 0.028478730 H1 H 0.358269180 0.754863400 0.144291230 H2 H 0.338101740 0.994798400 0.238632470 H3 H 0.308412980 0.621296610 -0.040277710 H4 H 0.421776060 0.634790780 0.270753160 H5 H 0.326032200 1.281571190 0.286443270 H6 H 0.263527230 0.494985050 -0.300888630 H7 H 0.502248890 0.523514480 0.354147220 H8 H 0.437289690 0.920263230 -0.291841600 H9 H 0.421488090 1.169337070 -0.221595790 H10 H 0.391799830 0.795836380 -0.500508660 H11 H 0.505162550 0.809329360 -0.189477200 H12 H 0.393770020 1.423354880 -0.087417530 H13 H 0.331265480 0.636765900 -0.674750140 H14 H 0.569986570 0.665295800 -0.019715690 O1 O 0.348026750 1.513854090 0.153823690 O2 O 0.265933800 0.480712510 -0.617596450 O3 O 0.579478900 0.518199810 0.242758760 N1 N 0.344111470 1.281006060 0.188997920 N2 N 0.285641550 0.545260030 -0.360385840 N3 N 0.508934250 0.571910820 0.252295750 N4 N 0.380593270 1.357366640 -0.012353140 N5 N 0.322123170 0.621621280 -0.561737170 N6 N 0.545416000 0.648272110 0.050944520 #END data_T2_01670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.4123 _cell_length_b 24.8471 _cell_length_c 10.1075 _cell_angle_alpha 90.0 _cell_angle_beta 96.7428 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245670700 0.537482880 0.147022010 C2 C 0.195007220 0.528270170 0.219971200 C3 C 0.163093360 0.481736620 0.214815440 C4 C 0.118477020 0.481276850 0.288712590 C5 C 0.041668440 0.460314900 0.390563860 C6 C 0.233692980 0.588258570 0.063009040 C7 C 0.234308110 0.592177840 -0.074167710 C8 C 0.222234150 0.642183310 -0.132313690 C9 C 0.205491400 0.714355010 -0.274143550 C10 C 0.292878510 0.551982280 0.254284410 C11 C 0.343249600 0.525385470 0.277975290 C12 C 0.380941090 0.544864210 0.380741690 C13 C 0.456043370 0.560694310 0.535895160 C14 C 0.223093310 0.619466490 0.287676470 C15 C 0.182722940 0.572877570 0.296501440 C16 C 0.138105370 0.572473970 0.370488200 C17 C 0.106164180 0.525987930 0.365420820 C18 C 0.221408550 0.632866290 0.139539620 C19 C 0.209319780 0.682916090 0.081506780 C20 C 0.209921170 0.686894540 -0.055605620 C21 C 0.280594100 0.596589970 0.330815250 C22 C 0.318261380 0.616123270 0.433648650 C23 C 0.368628310 0.589575200 0.457449780 H1 H 0.255210710 0.502833690 0.087578020 H2 H 0.172586160 0.447285650 0.155717950 H3 H 0.243796660 0.557725980 -0.133267170 H4 H 0.352733180 0.490932650 0.218873070 H5 H 0.075809570 0.405458830 0.264686650 H6 H 0.225795560 0.638034360 -0.343852260 H7 H 0.455165400 0.497350920 0.397750300 H8 H 0.213549820 0.654114270 0.347121130 H9 H 0.128623400 0.606924150 0.429601030 H10 H 0.199833640 0.717365410 0.140617630 H11 H 0.308770340 0.650571880 0.492756340 H12 H 0.040097140 0.535139240 0.487171760 H13 H 0.190084280 0.767715370 -0.121367410 H14 H 0.419453430 0.627032160 0.620233670 O1 O 0.002652070 0.436393540 0.425629420 O2 O 0.199655310 0.741867640 -0.373643250 O3 O 0.500913220 0.557085090 0.600411050 N1 N 0.078975430 0.442367140 0.305778330 N2 N 0.219262360 0.659913260 -0.263443250 N3 N 0.433817060 0.528331030 0.430209900 N4 N 0.059741820 0.512209460 0.425602770 N5 N 0.200028380 0.729755560 -0.143619010 N6 N 0.414583180 0.598173330 0.550034560 #END data_T2_01671 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 41.3803 _cell_length_b 34.2174 _cell_length_c 7.2113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389051380 0.553854400 0.448473180 C2 C 0.369316280 0.525957310 0.327439020 C3 C 0.353944850 0.492054430 0.387350380 C4 C 0.337107130 0.470559240 0.255143500 C5 C 0.306675880 0.425463610 0.095008790 C6 C 0.422463050 0.556542750 0.358608290 C7 C 0.451791930 0.548358450 0.444727000 C8 C 0.479663590 0.552592140 0.338736680 C9 C 0.531742940 0.554984790 0.226997800 C10 C 0.373589970 0.594175010 0.425640730 C11 C 0.361812350 0.617626050 0.568114110 C12 C 0.348565220 0.653500590 0.518491460 C13 C 0.324754440 0.714288140 0.510782230 C14 C 0.386445670 0.575946920 0.106673400 C15 C 0.367898510 0.537977940 0.141465500 C16 C 0.351060910 0.516505890 0.009055370 C17 C 0.335686060 0.482607810 0.068737650 C18 C 0.421045310 0.568563410 0.172633500 C19 C 0.448907920 0.572810110 0.066427930 C20 C 0.478242600 0.564640670 0.152330300 C21 C 0.372172180 0.606195690 0.239665860 C22 C 0.358928420 0.642077560 0.189817120 C23 C 0.347144150 0.665549160 0.332086050 H1 H 0.390152260 0.544516260 0.592925140 H2 H 0.355038370 0.482774530 0.530985120 H3 H 0.452885410 0.539075600 0.588357460 H4 H 0.362905910 0.608339750 0.711739670 H5 H 0.315586870 0.419773610 0.380762880 H6 H 0.521636430 0.538354470 0.501604990 H7 H 0.332133280 0.684189100 0.761399450 H8 H 0.385344070 0.585282610 -0.037781950 H9 H 0.349964380 0.525793090 -0.134567990 H10 H 0.447811370 0.582094410 -0.077199630 H11 H 0.357832110 0.651358490 0.046184450 H12 H 0.311465180 0.454719280 -0.159890510 H13 H 0.517515020 0.573300990 -0.039047520 H14 H 0.328012230 0.719135180 0.220746060 O1 O 0.290263060 0.397233590 0.058046790 O2 O 0.560895660 0.552986310 0.216771290 O3 O 0.311992590 0.744527250 0.557990810 N1 N 0.319430230 0.436087990 0.266831760 N2 N 0.512165790 0.547001420 0.379857660 N3 N 0.334917480 0.683417500 0.622869870 N4 N 0.317210380 0.454908850 -0.024349140 N5 N 0.509945990 0.565822040 0.088676260 N6 N 0.332697590 0.702238220 0.331688340 #END data_T2_01672 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 22.3217 _cell_length_b 22.3217 _cell_length_c 22.3217 _cell_angle_alpha 117.3274 _cell_angle_beta 117.3274 _cell_angle_gamma 117.3274 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601294080 0.607911410 0.938431060 C2 C 0.610218780 0.670041890 1.019315530 C3 C 0.508219090 0.611358470 0.976806590 C4 C 0.536325000 0.684471830 1.065637820 C5 C 0.531388130 0.761877050 1.172238140 C6 C 0.665273980 0.691494070 0.950354730 C7 C 0.609572920 0.650857680 0.849845250 C8 C 0.683994350 0.742020300 0.880665650 C9 C 0.764535970 0.852727450 0.880203990 C10 C 0.686707660 0.622545820 1.005425940 C11 C 0.649016570 0.523931250 0.951238960 C12 C 0.741447970 0.557100000 1.028395050 C13 C 0.855227140 0.560774220 1.113452770 C14 C 0.832801230 0.842398770 1.172109650 C15 C 0.736182140 0.797626650 1.146460250 C16 C 0.764445240 0.870882920 1.235435960 C17 C 0.662581180 0.812353180 1.193078140 C18 C 0.791238100 0.819079720 1.077500240 C19 C 0.865801670 0.910384860 1.108477380 C20 C 0.810250750 0.869902050 1.008106170 C21 C 0.812671880 0.750131510 1.132571620 C22 C 0.905243890 0.783457050 1.209869570 C23 C 0.867703920 0.684981070 1.155835130 H1 H 0.503451440 0.508811460 0.839672870 H2 H 0.410940040 0.512819660 0.878612900 H3 H 0.512290610 0.552321050 0.751651980 H4 H 0.551730420 0.425397160 0.853045950 H5 H 0.363979350 0.573319160 0.977540390 H6 H 0.577431030 0.656489980 0.710181650 H7 H 0.660448610 0.389208460 0.923728470 H8 H 0.930640890 0.941499970 1.270869040 H9 H 0.861731080 0.969413740 1.333632410 H10 H 0.963084320 1.008917820 1.206674230 H11 H 1.002523040 0.881992830 1.308066640 H12 H 0.730173820 0.944227490 1.347169480 H13 H 0.943626720 1.027398110 1.079810480 H14 H 1.026644030 0.760117320 1.293357010 O1 O 0.493800550 0.769312620 1.195918170 O2 O 0.774160460 0.878548840 0.844759590 O3 O 0.883193460 0.527491600 1.125243230 N1 N 0.459451440 0.656716640 1.055901210 N2 N 0.659105190 0.734517460 0.805818810 N3 N 0.736767540 0.484511160 1.005554190 N4 N 0.656673770 0.856477580 1.254973250 N5 N 0.856327370 0.934278700 1.004890940 N6 N 0.933989930 0.684272450 1.204626610 #END data_T2_01673 loop_ _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 14.1015 _cell_length_b 12.3737 _cell_length_c 29.4501 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344757280 0.373386450 0.139461850 C2 C 0.378260690 0.262925310 0.156390260 C3 C 0.330684770 0.197012330 0.187171020 C4 C 0.373099790 0.099012290 0.198288570 C5 C 0.412101160 -0.067844820 0.227401240 C6 C 0.424656380 0.452856090 0.150390480 C7 C 0.416106150 0.546680850 0.176131210 C8 C 0.497553280 0.608456990 0.182202360 C9 C 0.608581860 0.736473670 0.201995930 C10 C 0.340837890 0.365354930 0.087664060 C11 C 0.261800030 0.385561300 0.060663730 C12 C 0.272740010 0.373692180 0.013982150 C13 C 0.253640270 0.365783520 -0.063583830 C14 C 0.504865600 0.316326680 0.104460960 C15 C 0.465375770 0.231879170 0.137346170 C16 C 0.507888470 0.133860140 0.148432890 C17 C 0.460417370 0.067893920 0.179200200 C18 C 0.511772100 0.421809780 0.131346330 C19 C 0.593311700 0.483527800 0.137392720 C20 C 0.584871190 0.577338670 0.163114060 C21 C 0.427953600 0.334308470 0.068619870 C22 C 0.439004680 0.322408780 0.021925510 C23 C 0.360057370 0.342573890 -0.005106200 H1 H 0.277091550 0.397498710 0.154255300 H2 H 0.263400940 0.220990490 0.201874350 H3 H 0.348824140 0.570654980 0.190837590 H4 H 0.194520190 0.409531090 0.075373730 H5 H 0.286545920 0.012155620 0.246172900 H6 H 0.466422090 0.748516730 0.222910250 H7 H 0.141471650 0.409125190 -0.020222630 H8 H 0.572531970 0.292209140 0.089669720 H9 H 0.575164010 0.109883200 0.133720520 H10 H 0.660589030 0.459546950 0.122683350 H11 H 0.506284470 0.298424120 0.007219730 H12 H 0.539802690 -0.078100510 0.190808950 H13 H 0.719678820 0.658262460 0.167545540 H14 H 0.394729170 0.318871310 -0.075586710 O1 O 0.409529120 -0.151396670 0.248748730 O2 O 0.645781990 0.815771340 0.218190060 O3 O 0.218978860 0.369989820 -0.101147110 N1 N 0.345723520 0.015745900 0.227157950 N2 N 0.513980340 0.704519660 0.205403910 N3 N 0.210036020 0.387092370 -0.022018800 N4 N 0.482120570 -0.032863470 0.197340360 N5 N 0.650377640 0.655910000 0.175586570 N6 N 0.346433310 0.338482520 -0.051836270 #END data_T2_01674 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 16.8292 _cell_length_b 16.8292 _cell_length_c 16.8292 _cell_angle_alpha 100.6447 _cell_angle_beta 100.6447 _cell_angle_gamma 100.6447 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048193260 0.226757110 0.556158920 C2 C 0.084649840 0.309985150 0.538074400 C3 C 0.164678400 0.357963020 0.572220060 C4 C 0.186065040 0.432097600 0.547708370 C5 C 0.251137830 0.557514710 0.528092940 C6 C -0.030105010 0.237371830 0.586875420 C7 C -0.046588330 0.224289250 0.662072770 C8 C -0.121738380 0.237341060 0.678614980 C9 C -0.234826790 0.250016880 0.734758700 C10 C 0.018672450 0.164707600 0.472140130 C11 C 0.043229320 0.090543720 0.450852630 C12 C 0.009135590 0.042503870 0.370885710 C13 C -0.028176100 -0.057567630 0.248911570 C14 C -0.056163640 0.273260770 0.451781350 C15 C 0.027869050 0.335287670 0.481282390 C16 C 0.049178860 0.409431940 0.456697610 C17 C 0.129152300 0.457458960 0.490784310 C18 C -0.086886150 0.262674640 0.530083160 C19 C -0.162088960 0.275758840 0.546549110 C20 C -0.178651320 0.262702620 0.621691000 C21 C -0.038108670 0.190010390 0.415347730 C22 C -0.072270760 0.142013050 0.335329730 C23 C -0.047777050 0.067865130 0.313961730 H1 H 0.092298970 0.207106170 0.600272460 H2 H 0.208529820 0.338413910 0.616074850 H3 H -0.002734300 0.204746410 0.705930630 H4 H 0.087086250 0.071008160 0.494714290 H5 H 0.312115520 0.494750430 0.608604840 H6 H -0.132789830 0.213227040 0.797803880 H7 H 0.056413930 -0.068349610 0.353010910 H8 H -0.100266040 0.292917030 0.407669320 H9 H 0.005326150 0.428965990 0.412830460 H10 H -0.205939130 0.295299030 0.502684980 H11 H -0.116118470 0.161560370 0.291469520 H12 H 0.147045350 0.568308980 0.443501910 H13 H -0.297861280 0.286783830 0.632700430 H14 H -0.108657750 0.005208100 0.187908450 O1 O 0.302787730 0.619771380 0.532978110 O2 O -0.281570270 0.249999340 0.781473810 O3 O -0.033055380 -0.119825830 0.197266240 N1 N 0.258939290 0.493523650 0.569080160 N2 N -0.157213810 0.230202280 0.746059590 N3 N 0.019743920 -0.033191520 0.330017550 N4 N 0.170036990 0.533140080 0.480160180 N5 N -0.246115980 0.269819260 0.657139860 N6 N -0.069158270 0.006425360 0.241097550 #END data_T2_01675 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 11.9229 _cell_length_b 14.3539 _cell_length_c 18.9602 _cell_angle_alpha 90.0 _cell_angle_beta 118.4955 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064407780 0.296856060 0.642304750 C2 C -0.049567980 0.258406660 0.566952290 C3 C -0.176913980 0.282211520 0.539247690 C4 C -0.266855020 0.239331440 0.469146650 C5 C -0.449193410 0.189290430 0.358283010 C6 C 0.133600250 0.212279920 0.693839410 C7 C 0.160294760 0.197281350 0.772852800 C8 C 0.224440210 0.115595070 0.809493530 C9 C 0.326483490 -0.006052790 0.895624930 C10 C 0.154744750 0.338765520 0.614545040 C11 C 0.199175590 0.430130520 0.626855260 C12 C 0.281051270 0.454835330 0.596771040 C13 C 0.415811030 0.529542800 0.559751250 C14 C 0.131012680 0.178224010 0.566887490 C15 C -0.013327940 0.193858890 0.525917750 C16 C -0.103197260 0.150912730 0.455777850 C17 C -0.230530770 0.174633670 0.428016670 C18 C 0.169840420 0.147731640 0.652804640 C19 C 0.234012010 0.065981180 0.689381950 C20 C 0.260764450 0.050896920 0.768363580 C21 C 0.190984920 0.274217290 0.573510150 C22 C 0.272892510 0.298830940 0.543385030 C23 C 0.317375500 0.390137730 0.555641150 H1 H 0.036254450 0.346992100 0.674176630 H2 H -0.204894200 0.332069380 0.570938210 H3 H 0.132305940 0.247135510 0.804541550 H4 H 0.171176960 0.479980200 0.658542240 H5 H -0.455657230 0.287193920 0.438742550 H6 H 0.254488380 0.108361620 0.930682890 H7 H 0.336236610 0.598697800 0.623175470 H8 H 0.159157630 0.128085980 0.535012740 H9 H -0.075201350 0.101069040 0.424085270 H10 H 0.261999510 0.016133830 0.657687680 H11 H 0.300870760 0.248978850 0.511689310 H12 H -0.350302390 0.099543750 0.319448740 H13 H 0.359846180 -0.079288050 0.811390100 H14 H 0.441593750 0.411046930 0.503883130 O1 O -0.559916340 0.179520370 0.308416970 O2 O 0.372826440 -0.055358460 0.954550890 O3 O 0.480182320 0.588666960 0.550651880 N1 N -0.398990940 0.246761640 0.425789240 N2 N 0.265253080 0.079477820 0.885939590 N3 N 0.341750310 0.538120690 0.598325190 N4 N -0.342249510 0.145698540 0.361540930 N5 N 0.321993870 -0.021585690 0.821691130 N6 N 0.398491220 0.437057310 0.534076550 #END data_T2_01676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3264 _cell_length_b 18.3337 _cell_length_c 21.3595 _cell_angle_alpha 90.0 _cell_angle_beta 127.7859 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529572080 0.752444560 0.435194640 C2 C 0.531808770 0.829651970 0.408855420 C3 C 0.446934220 0.855937810 0.331534730 C4 C 0.465106680 0.928153060 0.319759520 C5 C 0.453672810 1.041381030 0.269404120 C6 C 0.675016940 0.722380770 0.478700360 C7 C 0.710593900 0.658449080 0.460116630 C8 C 0.849241470 0.640424760 0.507097590 C9 C 1.060136980 0.587110080 0.565182310 C10 C 0.507259030 0.761171490 0.497797300 C11 C 0.401746830 0.729881610 0.495254930 C12 C 0.399264160 0.744511990 0.558276560 C13 C 0.349687060 0.751468230 0.645963590 C14 C 0.712917070 0.834144030 0.551837800 C15 C 0.631566970 0.874104640 0.472321190 C16 C 0.649855620 0.946360590 0.460632400 C17 C 0.565096720 0.972709110 0.383372800 C18 C 0.774775900 0.766833730 0.542166490 C19 C 0.913517350 0.748872920 0.589215570 C20 C 0.949232010 0.684980850 0.570710970 C21 C 0.607017890 0.805624530 0.561263470 C22 C 0.604669360 0.820304880 0.624353150 C23 C 0.499253980 0.789067930 0.621889750 H1 H 0.452085190 0.717917900 0.385896310 H2 H 0.369883760 0.821605350 0.282523500 H3 H 0.633544940 0.624119360 0.411101640 H4 H 0.324699920 0.695554900 0.446235560 H5 H 0.322824830 0.955802690 0.196089590 H6 H 0.878042360 0.539912730 0.466880250 H7 H 0.227614300 0.690397370 0.540822960 H8 H 0.790403140 0.868674010 0.601132590 H9 H 0.726893010 0.980690900 0.509651130 H10 H 0.990556250 0.783205920 0.638230610 H11 H 0.681710910 0.854640590 0.673364110 H12 H 0.612836960 1.085033520 0.380594020 H13 H 1.168055050 0.669142440 0.651385990 H14 H 0.517628370 0.819626990 0.725328370 O1 O 0.419749600 1.091606680 0.224031630 O2 O 1.148989130 0.545358430 0.579703210 O3 O 0.294686650 0.743017650 0.676815990 N1 N 0.399640730 0.970941590 0.251918250 N2 N 0.918985670 0.581929420 0.505205010 N3 N 0.310612720 0.722671190 0.574381520 N4 N 0.555833200 1.040541700 0.351287330 N5 N 1.075178410 0.651529750 0.604573840 N6 N 0.466805330 0.792271650 0.673750500 #END data_T2_01677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5089 _cell_length_b 24.4503 _cell_length_c 11.7954 _cell_angle_alpha 90.0 _cell_angle_beta 46.7357 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716744370 0.576889360 0.130821300 C2 C 0.555451780 0.573182880 0.178466090 C3 C 0.494775600 0.527315780 0.164050420 C4 C 0.344989140 0.532233990 0.214413240 C5 C 0.107453210 0.519140160 0.279052030 C6 C 0.805652070 0.624623460 0.016253580 C7 C 0.955403110 0.622019930 -0.134604780 C8 C 1.016093030 0.670212660 -0.220703210 C9 C 1.167000470 0.736981850 -0.407892680 C10 C 0.680728460 0.594656530 0.276590240 C11 C 0.725380710 0.566844100 0.344669590 C12 C 0.680935010 0.589818910 0.477567410 C13 C 0.637796630 0.610044650 0.694560180 C14 C 0.558234710 0.667255090 0.246092160 C15 C 0.469206700 0.622350990 0.241185130 C16 C 0.319341310 0.627330210 0.291629320 C17 C 0.258543460 0.581516390 0.277278190 C18 C 0.719406450 0.673791900 0.078972810 C19 C 0.779966730 0.722035370 -0.007024480 C20 C 0.929647350 0.719495220 -0.157838570 C21 C 0.594482640 0.643824980 0.339309760 C22 C 0.549945550 0.666859040 0.472248860 C23 C 0.594489560 0.639101210 0.540432280 H1 H 0.783731350 0.538697750 0.082104100 H2 H 0.561384020 0.489342640 0.115624040 H3 H 1.022006630 0.584045990 -0.183035990 H4 H 0.791979090 0.528869280 0.296232210 H5 H 0.277603990 0.456368060 0.180232520 H6 H 1.247628890 0.655803750 -0.448660920 H7 H 0.763110820 0.539586620 0.560642740 H8 H 0.491241070 0.705445450 0.294808090 H9 H 0.252733170 0.665302810 0.340080180 H10 H 0.713353860 0.760007180 0.041421580 H11 H 0.483328150 0.704830200 0.520688320 H12 H 0.026876040 0.599307170 0.362566340 H13 H 0.996903230 0.798743370 -0.266326760 H14 H 0.512385730 0.682526450 0.742974730 O1 O 0.000146880 0.498301630 0.297390090 O2 O 1.274218140 0.760248600 -0.528612550 O3 O 0.637818630 0.607601480 0.797048500 N1 N 0.251111570 0.495434700 0.216952570 N2 N 1.158449320 0.681982430 -0.371313520 N3 N 0.705284010 0.573284040 0.572741050 N4 N 0.116076510 0.572417770 0.315152710 N5 N 1.023413870 0.758965490 -0.273113850 N6 N 0.570248250 0.650267130 0.670941250 #END data_T2_01678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.7008 _cell_length_b 9.4769 _cell_length_c 25.8836 _cell_angle_alpha 116.9929 _cell_angle_beta 121.8854 _cell_angle_gamma 107.6591 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751097610 0.505479570 0.167707690 C2 C 0.930125500 0.741218000 0.228590630 C3 C 1.034183520 0.786057450 0.217063640 C4 C 1.193482290 1.013196000 0.280055860 C5 C 1.463402810 1.352825400 0.363794200 C6 C 0.798502460 0.500710170 0.234078510 C7 C 0.791885540 0.343285150 0.227175970 C8 C 0.840463590 0.368104430 0.294787580 C9 C 0.906018080 0.334330690 0.387039930 C10 C 0.591801340 0.496267160 0.131099450 C11 C 0.411414560 0.335163560 0.037607910 C12 C 0.286189420 0.356314750 0.018609680 C13 C 0.030979790 0.315780140 -0.048983860 C14 C 0.849303400 0.829767680 0.300273240 C15 C 0.983559020 0.917663200 0.300719580 C16 C 1.142874850 1.144970900 0.363783650 C17 C 1.247040030 1.190051470 0.352352490 C18 C 0.851936600 0.677156600 0.306208040 C19 C 0.900578310 0.702202700 0.373897570 C20 C 0.894021850 0.544960320 0.367084550 C21 C 0.645235390 0.672713770 0.203228940 C22 C 0.520106850 0.694078970 0.184328800 C23 C 0.339746910 0.533169740 0.090906100 H1 H 0.709599400 0.368432070 0.111683490 H2 H 0.992897090 0.649778060 0.161350890 H3 H 0.750613840 0.207016020 0.171467560 H4 H 0.370160030 0.198905940 -0.018095330 H5 H 1.329690090 1.038449020 0.247979750 H6 H 0.819383400 0.106000660 0.269255450 H7 H 0.018321920 0.089057350 -0.129917790 H8 H 0.890813600 0.966825480 0.356300410 H9 H 1.184123650 1.281232870 0.419482650 H10 H 0.941841540 0.838474680 0.429600840 H11 H 0.561387000 0.830362020 0.240037370 H12 H 1.485029980 1.551402540 0.457669690 H13 H 0.974719370 0.618950870 0.478944540 H14 H 0.173660330 0.602008320 0.079772380 O1 O 1.597673360 1.491547360 0.390074910 O2 O 0.927396590 0.266822330 0.418012520 O3 O -0.124730270 0.244587060 -0.106273680 N1 N 1.326279220 1.116253310 0.288672830 N2 N 0.848972700 0.244073910 0.308581780 N3 N 0.099652880 0.228183720 -0.064796120 N4 N 1.409940600 1.392515670 0.401605930 N5 N 0.932635370 0.520337210 0.421515320 N6 N 0.183315230 0.504447230 0.048137360 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.119 _cell_length_b 17.2742 _cell_length_c 17.8769 _cell_angle_alpha 90.0 _cell_angle_beta 54.3657 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350671700 0.911371210 0.035459100 C2 C 0.313210070 0.982210830 0.074425120 C3 C 0.311524230 1.041295970 0.023201890 C4 C 0.274395290 1.100961970 0.071774270 C5 C 0.221350720 1.210841810 0.117849510 C6 C 0.382522780 0.911944200 0.077811020 C7 C 0.439134530 0.911942310 0.029435290 C8 C 0.460314070 0.912499250 0.080857470 C9 C 0.514877280 0.913281160 0.132189750 C10 C 0.313155630 0.840634120 0.075564470 C11 C 0.311424880 0.780688880 0.025299530 C12 C 0.274245050 0.721292460 0.074830980 C13 C 0.221098500 0.611427670 0.122674020 C14 C 0.287613110 0.912370480 0.213018990 C15 C 0.278899840 0.982754370 0.171035640 C16 C 0.241732610 1.042401810 0.219720540 C17 C 0.240005270 1.101506800 0.168609380 C18 C 0.348212370 0.912487840 0.174422160 C19 C 0.369342120 0.913048290 0.225956010 C20 C 0.425924090 0.913044210 0.177692780 C21 C 0.278845140 0.841177730 0.172175680 C22 C 0.241632940 0.781794890 0.221819140 C23 C 0.239855090 0.721837210 0.171665890 H1 H 0.377321560 0.910951580 -0.039582490 H2 H 0.338020070 1.040868610 -0.051411280 H3 H 0.465630560 0.911521070 -0.045177920 H4 H 0.337921320 0.780274750 -0.049313790 H5 H 0.279485950 1.184787800 -0.022041310 H6 H 0.548210080 0.912362150 -0.008912800 H7 H 0.279249200 0.636031720 -0.017624650 H8 H 0.260962490 0.912795300 0.288060490 H9 H 0.215232070 1.042814440 0.294333630 H10 H 0.342841800 0.913466930 0.300569050 H11 H 0.215133220 0.782220450 0.296432230 H12 H 0.179740830 1.186368210 0.258820120 H13 H 0.448465240 0.913940820 0.271948790 H14 H 0.179504870 0.637611280 0.263237040 O1 O 0.201553270 1.271370530 0.116556080 O2 O 0.554504380 0.913547970 0.133799710 O3 O 0.201238060 0.550613220 0.122356800 N1 N 0.262255810 1.167459700 0.043135260 N2 N 0.513616630 0.912647920 0.055415520 N3 N 0.262047960 0.654161780 0.047267080 N4 N 0.208535820 1.168310710 0.194399490 N5 N 0.459896660 0.913499430 0.206679810 N6 N 0.208327840 0.655013150 0.198531510 #END data_T2_01680 loop_ _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 26.0545 _cell_length_b 23.7405 _cell_length_c 10.4255 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669524990 0.079719790 0.449929600 C2 C 0.624455960 0.081812760 0.543841720 C3 C 0.627029720 0.071658500 0.675163730 C4 C 0.581510870 0.075675270 0.744316580 C5 C 0.518494250 0.076889590 0.899092440 C6 C 0.654519320 0.037297990 0.346051350 C7 C 0.682374660 -0.010301790 0.311030440 C8 C 0.662144980 -0.043733590 0.213794880 C9 C 0.645804520 -0.111624820 0.061490950 C10 C 0.671094570 0.137305470 0.384222160 C11 C 0.712879600 0.173805660 0.381342410 C12 C 0.706581640 0.224495460 0.316266620 C13 C 0.715952150 0.311859480 0.223322890 C14 C 0.583968650 0.104943730 0.339272770 C15 C 0.577904720 0.095537170 0.483633030 C16 C 0.532338240 0.099575770 0.552691520 C17 C 0.534851400 0.089431620 0.683967970 C18 C 0.607967760 0.051022400 0.285842310 C19 C 0.587682120 0.017615770 0.188557180 C20 C 0.615485370 -0.029977390 0.153446110 C21 C 0.624542980 0.151029980 0.324013150 C22 C 0.618187600 0.201722950 0.258869710 C23 C 0.659922290 0.238251790 0.255918090 H1 H 0.705682460 0.069058830 0.496699820 H2 H 0.662983920 0.061064320 0.721658730 H3 H 0.718326860 -0.020898580 0.357532010 H4 H 0.748829530 0.163205670 0.427851380 H5 H 0.595307580 0.058246030 0.943981010 H6 H 0.711863140 -0.114336000 0.177145970 H7 H 0.776077150 0.273364050 0.325332380 H8 H 0.547809390 0.115603450 0.292509710 H9 H 0.496388420 0.110180590 0.506187960 H10 H 0.551730360 0.028218020 0.142060020 H11 H 0.582233580 0.212321870 0.212379270 H12 H 0.459975970 0.098144960 0.768945580 H13 H 0.576532070 -0.074436700 0.002107930 H14 H 0.640745810 0.313262480 0.150294410 O1 O 0.496577840 0.073761990 1.001228000 O2 O 0.649668890 -0.152909140 -0.005969520 O3 O 0.734007170 0.356310710 0.188678580 N1 N 0.570490460 0.068370040 0.873750860 N2 N 0.679511120 -0.093065270 0.156476700 N3 N 0.739580890 0.269573980 0.295053280 N4 N 0.497604640 0.089858590 0.779481450 N5 N 0.606625090 -0.071576970 0.062207730 N6 N 0.666694840 0.291062470 0.200784270 #END data_T2_01681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7923 _cell_length_b 17.3285 _cell_length_c 14.4107 _cell_angle_alpha 90.0 _cell_angle_beta 68.4232 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074442070 0.707547400 0.540960450 C2 C 0.073666290 0.795573360 0.549293750 C3 C 0.075389100 0.837775320 0.630472180 C4 C 0.074308460 0.917802300 0.623520190 C5 C 0.073523840 1.048991350 0.649178790 C6 C 0.012835290 0.685603160 0.519850930 C7 C -0.036611030 0.635321100 0.576275080 C8 C -0.088866530 0.622838550 0.544554920 C9 C -0.184087410 0.583292200 0.524496680 C10 C 0.133429920 0.687466130 0.446483330 C11 C 0.185397620 0.638776460 0.441224070 C12 C 0.234582810 0.627892230 0.347808670 C13 C 0.326581510 0.591299640 0.213887240 C14 C 0.069464770 0.774818400 0.384132110 C15 C 0.070958170 0.832175440 0.463963190 C16 C 0.069880420 0.912229020 0.456898570 C17 C 0.071594090 0.954489510 0.537991250 C18 C 0.010127060 0.722205520 0.434519910 C19 C -0.042119760 0.709775740 0.402699740 C20 C -0.091581110 0.659525850 0.459025940 C21 C 0.130721780 0.724068550 0.361152200 C22 C 0.179888790 0.713230610 0.267649730 C23 C 0.231868480 0.664579310 0.262279870 H1 H 0.076545000 0.679119250 0.607242110 H2 H 0.077486730 0.809503260 0.696367510 H3 H -0.034516260 0.607053570 0.642174920 H4 H 0.187488900 0.610514000 0.507129240 H5 H 0.077328840 0.969777530 0.757441950 H6 H -0.158511210 0.543422700 0.643289260 H7 H 0.309007530 0.550771300 0.358936100 H8 H 0.067360660 0.803251120 0.317853980 H9 H 0.067795130 0.940493650 0.390991100 H10 H -0.044207850 0.738044770 0.336796670 H11 H 0.177796980 0.741504470 0.201751840 H12 H 0.069455950 1.076185570 0.509373200 H13 H -0.166383790 0.649829200 0.395219230 H14 H 0.301133880 0.657178090 0.110866830 O1 O 0.073840210 1.111308350 0.686964100 O2 O -0.235915840 0.551312480 0.537025020 O3 O 0.378141510 0.560972940 0.163549970 N1 N 0.075425710 0.976115470 0.689162900 N2 N -0.145180660 0.577317800 0.582394210 N3 N 0.292116620 0.584172520 0.316410930 N4 N 0.071185680 1.033423820 0.555559770 N5 N -0.149420970 0.634626510 0.448791430 N6 N 0.287876500 0.641481260 0.182807900 #END data_T2_01682 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.8773 _cell_length_b 13.4786 _cell_length_c 17.0983 _cell_angle_alpha 90.0 _cell_angle_beta 147.8179 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151492400 0.253202840 0.759293200 C2 C 0.144566580 0.365306540 0.734327020 C3 C 0.184622900 0.437379040 0.843192640 C4 C 0.170176430 0.535846950 0.797766480 C5 C 0.167304420 0.706064270 0.781295130 C6 C 0.094943510 0.218115440 0.684467520 C7 C 0.093262600 0.166402660 0.751403330 C8 C 0.037070100 0.141049800 0.664031940 C9 C -0.042841610 0.082743140 0.570149190 C10 C 0.148655230 0.208269980 0.671342120 C11 C 0.192148160 0.148313390 0.727252500 C12 C 0.181143040 0.114722510 0.628857190 C13 C 0.184630080 0.041217070 0.514630010 C14 C 0.054518190 0.300125520 0.484756440 C15 C 0.091802810 0.390837030 0.584951220 C16 C 0.077294370 0.489311720 0.539342450 C17 C 0.117290010 0.561436830 0.648043400 C18 C 0.042179360 0.243646170 0.535090780 C19 C -0.014067020 0.218336090 0.447550030 C20 C -0.015816520 0.166639780 0.514308580 C21 C 0.095891090 0.233800750 0.521965300 C22 C 0.084819070 0.200246460 0.423400880 C23 C 0.128256740 0.140312300 0.479134420 H1 H 0.192476500 0.233375420 0.875321060 H2 H 0.225374700 0.417655460 0.958554090 H3 H 0.134014100 0.146685680 0.866767470 H4 H 0.232899200 0.128603890 0.842619790 H5 H 0.238567830 0.632669150 0.984965660 H6 H 0.046179030 0.062008260 0.791657570 H7 H 0.254433520 0.024015780 0.740838470 H8 H 0.013534500 0.319959440 0.368731080 H9 H 0.036546480 0.509023660 0.423975700 H10 H -0.054815240 0.238054460 0.332185890 H11 H 0.044070160 0.219971930 0.308039560 H12 H 0.085175560 0.706890510 0.550707630 H13 H -0.107213500 0.136227390 0.357398460 H14 H 0.101040520 0.098235400 0.306579520 O1 O 0.180321250 0.792998080 0.813539970 O2 O -0.072368350 0.043462480 0.559638220 O3 O 0.201163120 -0.006426370 0.492895290 N1 N 0.199376490 0.624386450 0.875352150 N2 N 0.019418260 0.090610790 0.694539310 N3 N 0.214206890 0.055047930 0.646995720 N4 N 0.116763670 0.664359850 0.641472670 N5 N -0.063194660 0.130584740 0.460659930 N6 N 0.131593970 0.095021870 0.413116120 #END data_T2_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 26.953 _cell_length_b 24.8943 _cell_length_c 12.4977 _cell_angle_alpha 90.0 _cell_angle_beta 46.457 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095086640 0.869595740 0.508276190 C2 C 0.115697680 0.840964480 0.374260540 C3 C 0.074383650 0.806783850 0.375684690 C4 C 0.102744210 0.784613290 0.241488740 C5 C 0.124671260 0.738440180 0.053026490 C6 C 0.147723790 0.852913600 0.514371510 C7 C 0.133346970 0.828775060 0.633631660 C8 C 0.188650490 0.816655310 0.617299790 C9 C 0.260297720 0.789038870 0.646365380 C10 C 0.106609570 0.929542660 0.471203360 C11 C 0.057655470 0.969833570 0.554132830 C12 C 0.078371430 1.022157320 0.501455600 C13 C 0.086183470 1.113476570 0.463437350 C14 C 0.219053160 0.890984520 0.267003950 C15 C 0.183147990 0.852602240 0.242984200 C16 C 0.211586560 0.830456490 0.108650910 C17 C 0.170351320 0.796278110 0.109907150 C18 C 0.215174560 0.864551330 0.383094300 C19 C 0.270551290 0.852447890 0.366594920 C20 C 0.256257810 0.828320010 0.485717970 C21 C 0.174060340 0.941180460 0.339926010 C22 C 0.194859080 0.993506200 0.287097700 C23 C 0.145978390 1.033822160 0.369874320 H1 H 0.042695050 0.860554750 0.610241940 H2 H 0.022289540 0.797801680 0.477072740 H3 H 0.081253340 0.819788980 0.735015790 H4 H 0.005562460 0.960842840 0.655512700 H5 H 0.029364390 0.733511010 0.272121170 H6 H 0.153530080 0.779839410 0.815329830 H7 H -0.005873670 1.076854790 0.647839270 H8 H 0.271444680 0.900022610 0.165033640 H9 H 0.263677260 0.839450030 0.007266700 H10 H 0.322642480 0.861437580 0.265206880 H11 H 0.246951090 1.002491280 0.185705630 H12 H 0.225452660 0.767343600 -0.109519390 H13 H 0.349618500 0.813672960 0.433690710 H14 H 0.190215120 1.110687550 0.266200150 O1 O 0.118112670 0.709721150 -0.014716920 O2 O 0.281195450 0.770576470 0.698757770 O3 O 0.071827290 1.160684030 0.478760100 N1 N 0.076519500 0.749713340 0.203867100 N2 N 0.192663180 0.793041170 0.711969010 N3 N 0.043565510 1.070865510 0.555326020 N4 N 0.182127220 0.767934750 -0.001673890 N5 N 0.298271010 0.811262250 0.506427660 N6 N 0.149173360 1.089086760 0.349784410 #END data_T2_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,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 19.8088 _cell_length_b 11.232 _cell_length_c 22.3156 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546589950 0.044845750 0.211331050 C2 C 0.585370510 -0.051484560 0.177229720 C3 C 0.589499880 -0.171157390 0.192980470 C4 C 0.627460990 -0.244918310 0.155931440 C5 C 0.682765050 -0.401100220 0.110611850 C6 C 0.598034600 0.141986620 0.226262480 C7 C 0.612823370 0.185024650 0.283254780 C8 C 0.661440050 0.274018540 0.287453760 C9 C 0.736399620 0.418210250 0.318256590 C10 C 0.497507120 0.099926500 0.166254210 C11 C 0.427766400 0.107554040 0.172777890 C12 C 0.391833160 0.161118470 0.126494440 C13 C 0.310748230 0.239915530 0.064125750 C14 C 0.606765520 0.126575230 0.117387650 C15 C 0.618112020 -0.007015260 0.126115030 C16 C 0.656100540 -0.080701230 0.089006340 C17 C 0.660278580 -0.200345700 0.104697880 C18 C 0.630776400 0.186456150 0.175147510 C19 C 0.679424770 0.275481530 0.179279540 C20 C 0.694257900 0.318591280 0.236220200 C21 C 0.530248880 0.144395990 0.115139140 C22 C 0.494367530 0.198010560 0.068803300 C23 C 0.424650650 0.205691030 0.075261000 H1 H 0.521159500 0.010301150 0.251033930 H2 H 0.564206830 -0.205497140 0.232454430 H3 H 0.587534260 0.150678690 0.322729380 H4 H 0.402482000 0.073201110 0.212253380 H5 H 0.626207310 -0.424604440 0.189452000 H6 H 0.675304660 0.325484690 0.379550540 H7 H 0.285625940 0.162227560 0.146889930 H8 H 0.632198570 0.161112970 0.077684570 H9 H 0.681380660 -0.046353750 0.049527540 H10 H 0.704708780 0.309822960 0.139801380 H11 H 0.519656350 0.232345660 0.029326120 H12 H 0.721391930 -0.295325840 0.040853780 H13 H 0.770488500 0.454765750 0.230952370 H14 H 0.380810780 0.291508600 -0.001707800 O1 O 0.704244180 -0.499656280 0.099731160 O2 O 0.768724290 0.485546020 0.349412070 O3 O 0.256907980 0.271103990 0.043825200 N1 N 0.641885770 -0.365977310 0.158345300 N2 N 0.687817880 0.335633580 0.336161680 N3 N 0.323322260 0.182959420 0.118544090 N4 N 0.693149470 -0.296351290 0.078314380 N5 N 0.739081970 0.405259180 0.256130800 N6 N 0.374586210 0.252585050 0.038513030 #END data_T2_01685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.0788 _cell_length_b 21.2635 _cell_length_c 25.6612 _cell_angle_alpha 90.0 _cell_angle_beta 59.6133 _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 0.203166350 0.289511220 0.364110040 C2 C 0.236352420 0.267184380 0.300797780 C3 C 0.328494800 0.290570130 0.246630550 C4 C 0.344348100 0.263848550 0.193551040 C5 C 0.406903390 0.236416720 0.095107350 C6 C 0.072884050 0.309163430 0.394995290 C7 C 0.027539270 0.367860280 0.420046890 C8 C -0.094125040 0.376453260 0.446208970 C9 C -0.285356370 0.414191400 0.494013030 C10 C 0.207438970 0.231209330 0.397880410 C11 C 0.275270090 0.224349780 0.425335890 C12 C 0.266817210 0.167369470 0.453897330 C13 C 0.284532670 0.084084810 0.506126360 C14 C 0.067417230 0.200352470 0.366070740 C15 C 0.162491090 0.218672990 0.301864700 C16 C 0.178251200 0.191891510 0.248800680 C17 C 0.270315150 0.215224360 0.194620430 C18 C -0.000977810 0.260651800 0.396062180 C19 C -0.122705780 0.269180610 0.422216910 C20 C -0.168158370 0.327829090 0.447278330 C21 C 0.133577190 0.182697600 0.398947290 C22 C 0.125025670 0.125670760 0.427505950 C23 C 0.192784410 0.118745360 0.454966750 H1 H 0.260538960 0.327192420 0.363279310 H2 H 0.385541800 0.328032020 0.245810250 H3 H 0.084587110 0.405323900 0.419222520 H4 H 0.332318590 0.261815580 0.424506910 H5 H 0.491316510 0.307650430 0.116370200 H6 H -0.142450210 0.470401380 0.481574790 H7 H 0.379300070 0.168187400 0.492649050 H8 H 0.010047340 0.162671920 0.366897410 H9 H 0.121211290 0.154421820 0.249627940 H10 H -0.179744920 0.231712640 0.423040210 H11 H 0.067986580 0.088205030 0.428324910 H12 H 0.276590670 0.166620460 0.119471740 H13 H -0.357177200 0.329371180 0.484677720 H14 H 0.164572080 0.027157850 0.495751740 O1 O 0.461890320 0.234693750 0.040448250 O2 O -0.370521930 0.448453730 0.520126670 O3 O 0.314772970 0.051514010 0.534664490 N1 N 0.425712830 0.275612670 0.133059880 N2 N -0.167101590 0.427850520 0.474659390 N3 N 0.320905170 0.145172860 0.485034300 N4 N 0.310067420 0.199657760 0.134730370 N5 N -0.282747080 0.351895740 0.476329570 N6 N 0.205259800 0.069217890 0.486704500 #END data_T2_01686 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 23.3547 _cell_length_b 23.3547 _cell_length_c 23.3208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146142290 0.663217300 0.166204790 C2 C 0.162340460 0.699170160 0.113831740 C3 C 0.188714540 0.752597660 0.114920980 C4 C 0.199955370 0.778469420 0.062379490 C5 C 0.227299210 0.838258060 -0.011178330 C6 C 0.081882450 0.651594420 0.161134870 C7 C 0.040583750 0.665015490 0.202005870 C8 C -0.015860790 0.650865570 0.189256380 C9 C -0.113427130 0.636786860 0.189139250 C10 C 0.175796980 0.605339020 0.158403240 C11 C 0.213483360 0.579878060 0.196966030 C12 C 0.236046560 0.526839960 0.181905710 C13 C 0.284298500 0.440991280 0.177521980 C14 C 0.119216380 0.614166500 0.070795140 C15 C 0.147690030 0.672481460 0.061919320 C16 C 0.158913670 0.698309450 0.009324120 C17 C 0.185270930 0.751718690 0.010346360 C18 C 0.067231870 0.624905620 0.109222090 C19 C 0.010782600 0.610726790 0.096407840 C20 C -0.030545420 0.624114890 0.137223130 C21 C 0.161146490 0.578650190 0.106490410 C22 C 0.183682260 0.525589680 0.091368600 C23 C 0.221362150 0.500089250 0.129872720 H1 H 0.157522130 0.683949250 0.206526460 H2 H 0.200032720 0.773204590 0.155014960 H3 H 0.051901110 0.685626480 0.242098000 H4 H 0.224799560 0.600493760 0.237056090 H5 H 0.240600280 0.860188180 0.075238170 H6 H -0.071334510 0.675735430 0.258631940 H7 H 0.292789680 0.496495510 0.247988750 H8 H 0.107837000 0.593437980 0.030471550 H9 H 0.147602770 0.677692830 -0.030766940 H10 H -0.000529120 0.590114160 0.056314970 H11 H 0.172369100 0.504981600 0.051273740 H12 H 0.198009320 0.782600280 -0.075679240 H13 H -0.113925710 0.598146310 0.107715120 H14 H 0.250197730 0.418906970 0.097071790 O1 O 0.246454120 0.878661550 -0.037432220 O2 O -0.163250460 0.636388720 0.203446220 O3 O 0.315007120 0.400973720 0.189463520 N1 N 0.225180420 0.830477580 0.048091890 N2 N -0.066600180 0.657950530 0.219632260 N3 N 0.273980510 0.490284890 0.209685050 N4 N 0.202242160 0.788690750 -0.033188020 N5 N -0.089538590 0.616164030 0.138352160 N6 N 0.251042260 0.448498270 0.128404880 #END data_T2_01687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.481 _cell_length_b 12.8825 _cell_length_c 16.2173 _cell_angle_alpha 90.0 _cell_angle_beta 96.3102 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190489960 0.536875810 0.781801320 C2 C 0.274475500 0.617800050 0.814149200 C3 C 0.373669040 0.597282370 0.859172050 C4 C 0.438952000 0.682006710 0.883009300 C5 C 0.574241130 0.792430480 0.936271150 C6 C 0.086213560 0.566797480 0.817360830 C7 C 0.027073350 0.503388130 0.865096380 C8 C -0.066016870 0.545209410 0.891637230 C9 C -0.223011050 0.576448050 0.949877050 C10 C 0.169502650 0.554066400 0.688086910 C11 C 0.180438430 0.479964860 0.627123930 C12 C 0.157450750 0.511093300 0.544941260 C13 C 0.129843230 0.522599510 0.402522260 C14 C 0.130124170 0.724109530 0.744079450 C15 C 0.241630260 0.719674030 0.793624580 C16 C 0.306857680 0.804507720 0.817422360 C17 C 0.406030470 0.784117550 0.862436930 C18 C 0.053368100 0.668672150 0.796836210 C19 C -0.039738490 0.710615720 0.823346330 C20 C -0.098938580 0.647320500 0.871065060 C21 C 0.136657280 0.655941140 0.667562170 C22 C 0.113626770 0.687191280 0.585374230 C23 C 0.124529270 0.613203890 0.524368890 H1 H 0.216004910 0.457747160 0.797745600 H2 H 0.399034490 0.518601440 0.875014530 H3 H 0.052442960 0.424709900 0.880944500 H4 H 0.205812570 0.401289640 0.642978760 H5 H 0.587007430 0.630664970 0.951457380 H6 H -0.142884550 0.432928830 0.963906190 H7 H 0.180178130 0.383639850 0.462811460 H8 H 0.104614560 0.803240730 0.728139070 H9 H 0.281490540 0.883183340 0.801562330 H10 H -0.065101620 0.789293990 0.807491840 H11 H 0.088267570 0.765872560 0.569526480 H12 H 0.491521670 0.926828230 0.891789340 H13 H -0.238372290 0.729091360 0.904236860 H14 H 0.084690000 0.679802720 0.403143410 O1 O 0.658042510 0.825215710 0.971364280 O2 O -0.300629000 0.565498300 0.987706300 O3 O 0.123705770 0.500764530 0.329553900 N1 N 0.540490760 0.689412000 0.927429150 N2 N -0.142231740 0.504457610 0.939083720 N3 N 0.159922240 0.458344740 0.470370230 N4 N 0.489064660 0.848917310 0.895293420 N5 N -0.193657580 0.663963200 0.906948480 N6 N 0.108496470 0.617850450 0.438234720 #END data_T2_01688 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 31.2465 _cell_length_b 7.0387 _cell_length_c 24.359 _cell_angle_alpha 90.0 _cell_angle_beta 135.1963 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796387930 0.764557830 0.761086380 C2 C 0.838741790 0.700315980 0.845820590 C3 C 0.856464320 0.809053560 0.906901470 C4 C 0.895441620 0.724387320 0.980083690 C5 C 0.958111340 0.652581000 1.109874860 C6 C 0.831829310 0.737627290 0.739895130 C7 C 0.843746390 0.877754310 0.711896320 C8 C 0.876910520 0.824474610 0.695971690 C9 C 0.928842660 0.810588280 0.661305200 C10 C 0.744431590 0.620391980 0.712239180 C11 C 0.682863610 0.661933960 0.661011210 C12 C 0.642525940 0.510046300 0.621857670 C13 C 0.558804510 0.314168450 0.544323920 C14 C 0.834183930 0.420431570 0.782583500 C15 C 0.859306540 0.513076460 0.857517040 C16 C 0.898295880 0.428183520 0.930693820 C17 C 0.916054180 0.536712500 0.991807360 C18 C 0.852394280 0.550386690 0.751591720 C19 C 0.885578440 0.496880270 0.735689080 C20 C 0.897523260 0.636799580 0.707695450 C21 C 0.764996520 0.433151130 0.723935790 C22 C 0.724695500 0.281062220 0.684803810 C23 C 0.663138410 0.322371830 0.633581270 H1 H 0.780415890 0.909995840 0.752003870 H2 H 0.840575650 0.953653460 0.897862340 H3 H 0.827861910 1.022357910 0.702862860 H4 H 0.666984070 0.806542140 0.651984220 H5 H 0.916149190 0.919669310 1.064308360 H6 H 0.889348090 1.064320680 0.653634160 H7 H 0.550585510 0.609850180 0.546556960 H8 H 0.850159000 0.274995650 0.791671340 H9 H 0.914172040 0.283570070 0.939721750 H10 H 0.901458730 0.352270480 0.744722550 H11 H 0.740580760 0.136456830 0.693843470 H12 H 0.975934170 0.375335680 1.098312000 H13 H 0.949132130 0.519986180 0.687635970 H14 H 0.610370460 0.065516630 0.580559320 O1 O 0.987028050 0.664746970 1.178312680 O2 O 0.951820170 0.854731170 0.638910460 O3 O 0.506880170 0.257814100 0.498280540 N1 N 0.921487470 0.790522870 1.052151420 N2 N 0.896425730 0.925834010 0.668023200 N3 N 0.579552680 0.500737990 0.567847000 N4 N 0.953685900 0.497359680 1.070464690 N5 N 0.928624520 0.632670990 0.686336930 N6 N 0.611751370 0.207574510 0.586160690 #END data_T2_01689 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.0882 _cell_length_b 13.5793 _cell_length_c 12.398 _cell_angle_alpha 90.0 _cell_angle_beta 73.582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100391310 0.327799170 0.934014100 C2 C 0.129500480 0.325678980 0.810184200 C3 C 0.143786980 0.407408570 0.741090230 C4 C 0.170200140 0.389919500 0.630351180 C5 C 0.213646980 0.400961740 0.444138390 C6 C 0.056098980 0.264077980 0.942996460 C7 C 0.008648880 0.294001200 0.985591270 C8 C -0.026686470 0.224690040 0.986576100 C9 C -0.097195290 0.140093070 1.006566060 C10 C 0.130331860 0.272908890 0.998231480 C11 C 0.145316390 0.310271280 1.087238350 C12 C 0.172433870 0.248405180 1.134639180 C13 C 0.217189710 0.177550540 1.240289090 C14 C 0.121964530 0.151251970 0.859964970 C15 C 0.141238470 0.229619410 0.769894220 C16 C 0.167663690 0.212010690 0.659134750 C17 C 0.181965460 0.293636610 0.589967490 C18 C 0.067837000 0.168017810 0.902706110 C19 C 0.032525880 0.098601360 0.903634700 C20 C -0.014921250 0.128406950 0.946192210 C21 C 0.142069970 0.176848670 0.957941110 C22 C 0.169193140 0.114872470 1.005282280 C23 C 0.184199170 0.152122490 1.094255650 H1 H 0.091274290 0.402413930 0.965305460 H2 H 0.134724070 0.481594520 0.772215310 H3 H -0.000414290 0.368189340 1.016708320 H4 H 0.136252760 0.384461930 1.118346230 H5 H 0.187927010 0.526950280 0.540969630 H6 H -0.096649620 0.288121520 1.055884320 H7 H 0.191176530 0.322422990 1.269832220 H8 H 0.131082340 0.076639540 0.828666300 H9 H 0.176731690 0.137821650 0.628026540 H10 H 0.041593620 0.024414440 0.872518650 H11 H 0.178260210 0.040687750 0.974157350 H12 H 0.222051220 0.247690640 0.423840160 H13 H -0.062525730 0.008860930 0.938757280 H14 H 0.225299880 0.043162390 1.152704260 O1 O 0.234391280 0.433644850 0.352456190 O2 O -0.139381010 0.119955500 1.028774980 O3 O 0.238663890 0.165013160 1.309769890 N1 N 0.189741000 0.452970040 0.540742690 N2 N -0.076448120 0.229577020 1.022371590 N3 N 0.192766080 0.261651440 1.222517190 N4 N 0.208119370 0.302568430 0.477660180 N5 N -0.058069800 0.079175510 0.959288400 N6 N 0.211144540 0.111249800 1.159434070 #END data_T2_01690 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 26.4971 _cell_length_b 26.4971 _cell_length_c 18.5461 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401465270 0.450864070 -0.329131300 C2 C 0.400564630 0.396853980 -0.358231020 C3 C 0.434878050 0.376123560 -0.406717360 C4 C 0.427532570 0.326046200 -0.426661740 C5 C 0.432158710 0.246436080 -0.475947290 C6 C 0.350035610 0.473735740 -0.347466510 C7 C 0.341849930 0.517664610 -0.386909170 C8 C 0.291996480 0.532262420 -0.397799420 C9 C 0.218176370 0.572014220 -0.430365870 C10 C 0.403110730 0.446304650 -0.246942780 C11 C 0.439563910 0.467150430 -0.201864230 C12 C 0.434362680 0.458655960 -0.128214670 C13 C 0.442953690 0.455786230 -0.004755850 C14 C 0.327342900 0.398663210 -0.278323520 C15 C 0.360234580 0.368451500 -0.330586350 C16 C 0.352841370 0.318349050 -0.350484530 C17 C 0.387108760 0.297577680 -0.398952780 C18 C 0.309705250 0.445333100 -0.319821760 C19 C 0.259812420 0.459889410 -0.330675800 C20 C 0.251572510 0.503793870 -0.370090590 C21 C 0.362780390 0.417901940 -0.219297930 C22 C 0.357526780 0.409375620 -0.145631260 C23 C 0.393938980 0.430187520 -0.100505700 H1 H 0.432791600 0.472924310 -0.350605890 H2 H 0.466027110 0.398059980 -0.428060200 H3 H 0.372998730 0.539599040 -0.408256930 H4 H 0.470712320 0.489082690 -0.223217850 H5 H 0.485056770 0.302789700 -0.501577230 H6 H 0.289155730 0.600860010 -0.459840820 H7 H 0.494943720 0.494442690 -0.070203630 H8 H 0.296017050 0.376600590 -0.256852520 H9 H 0.321696070 0.296414220 -0.329127120 H10 H 0.228666860 0.437952650 -0.309323240 H11 H 0.326380620 0.387436880 -0.124284520 H12 H 0.367811210 0.220219270 -0.421210100 H13 H 0.171909900 0.518290390 -0.379472480 H14 H 0.377697460 0.411873140 0.010163680 O1 O 0.445875140 0.210333320 -0.510815140 O2 O 0.188572360 0.601832070 -0.455989490 O3 O 0.458864310 0.462054510 0.055770240 N1 N 0.454000500 0.294289180 -0.472840630 N2 N 0.270757100 0.573096020 -0.433809890 N3 N 0.463238450 0.473568680 -0.069349160 N4 N 0.390855280 0.249819060 -0.429556950 N5 N 0.207611820 0.528625740 -0.390526650 N6 N 0.400093190 0.429098330 -0.026065700 #END data_T2_01691 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 22.1981 _cell_length_b 53.9713 _cell_length_c 8.6869 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408319810 0.685841440 0.714996680 C2 C 0.344761340 0.677855020 0.668443570 C3 C 0.328742720 0.666546810 0.530396750 C4 C 0.268244420 0.660686580 0.509858170 C5 C 0.176002720 0.647496380 0.420627980 C6 C 0.404413050 0.713503750 0.752028220 C7 C 0.438559400 0.732179400 0.684264480 C8 C 0.428240860 0.756308650 0.734039410 C9 C 0.428613120 0.798462740 0.774587450 C10 C 0.421682020 0.672791800 0.867537170 C11 C 0.470334480 0.657227240 0.896878150 C12 C 0.474522560 0.647106420 1.043774570 C13 C 0.501665850 0.626047880 1.263566270 C14 C 0.329199630 0.695535030 0.924118510 C15 C 0.301712060 0.683129330 0.782227190 C16 C 0.241174640 0.677275410 0.761847520 C17 C 0.225095040 0.665973120 0.623906300 C18 C 0.361363450 0.718778100 0.865812420 C19 C 0.350990310 0.742908090 0.915717510 C20 C 0.385091350 0.761595270 0.848087560 C21 C 0.378632390 0.678066130 0.981321510 C22 C 0.382765890 0.667955920 1.128329820 C23 C 0.431373310 0.652392940 1.157822540 H1 H 0.441756530 0.681744550 0.626612520 H2 H 0.361993480 0.662471930 0.442531830 H3 H 0.471806880 0.728104840 0.596390910 H4 H 0.503578250 0.653153140 0.808994400 H5 H 0.254866340 0.643479100 0.288945800 H6 H 0.486136200 0.781688780 0.613007950 H7 H 0.553004970 0.623840080 1.060646590 H8 H 0.295759860 0.699631680 1.012495550 H9 H 0.207930440 0.681347190 0.849734180 H10 H 0.317742910 0.746980200 1.003595680 H11 H 0.349514890 0.672028620 1.216198200 H12 H 0.129715390 0.658812250 0.619731720 H13 H 0.360986240 0.797022040 0.943796430 H14 H 0.427854660 0.639173660 1.391433770 O1 O 0.136978050 0.638752570 0.339861830 O2 O 0.440740730 0.820281390 0.765509580 O3 O 0.528563500 0.612955550 1.353444100 N1 N 0.237397920 0.649570100 0.388871890 N2 N 0.453718300 0.778849950 0.691979280 N3 N 0.516276390 0.631207550 1.110705850 N4 N 0.169995150 0.657828080 0.567024300 N5 N 0.386315250 0.787108000 0.870131050 N6 N 0.448873310 0.639465530 1.288858000 #END data_T2_01692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.882 _cell_length_b 16.2672 _cell_length_c 19.1748 _cell_angle_alpha 90.0 _cell_angle_beta 138.8011 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081949400 0.635978070 0.816705070 C2 C 0.225842390 0.626563870 0.894651340 C3 C 0.287174650 0.624043490 0.868500050 C4 C 0.419434820 0.615133030 0.951312820 C5 C 0.632573580 0.601459660 1.056579620 C6 C 0.040933480 0.562060740 0.835088200 C7 C -0.053243010 0.505280400 0.758843090 C8 C -0.076532840 0.442105470 0.791550930 C9 C -0.150474970 0.328296440 0.804343740 C10 C 0.065339750 0.711557080 0.852946370 C11 C -0.008271540 0.780493100 0.791731530 C12 C -0.010982110 0.843066980 0.839475330 C13 C -0.046936820 0.961340450 0.880020720 C14 C 0.208103380 0.624624780 1.010565650 C15 C 0.294482700 0.620386600 1.000131030 C16 C 0.426798480 0.611478050 1.083059860 C17 C 0.488234770 0.608941450 1.057037750 C18 C 0.109574270 0.555883310 0.940568560 C19 C 0.086382500 0.492714830 0.973405230 C20 C -0.007732770 0.435913610 0.897276070 C21 C 0.133980660 0.705379770 0.958426840 C22 C 0.131353070 0.767927430 1.006292420 C23 C 0.057817630 0.836875450 0.945200010 H1 H 0.028636990 0.640775270 0.734775430 H2 H 0.234157980 0.628822250 0.787036220 H3 H -0.106253050 0.510055180 0.677380950 H4 H -0.061274160 0.785263020 0.710271190 H5 H 0.491602000 0.612877490 0.891178240 H6 H -0.225289900 0.362801070 0.660253270 H7 H -0.130472310 0.942352750 0.729544170 H8 H 0.261422820 0.619825660 1.092497250 H9 H 0.479805590 0.606715350 1.164522000 H10 H 0.139396100 0.487948200 1.054869000 H11 H 0.184373640 0.763155710 1.087757980 H12 H 0.691150180 0.594919190 1.197823800 H13 H -0.025744100 0.344843320 0.966898290 H14 H 0.069073780 0.924393650 1.036189240 O1 O 0.731279130 0.595618570 1.085519140 O2 O -0.210321310 0.267165750 0.782211940 O3 O -0.085770690 1.028370670 0.873225030 N1 N 0.508795310 0.610448370 0.953469040 N2 N -0.161762480 0.376523470 0.737468500 N3 N -0.073103970 0.918613510 0.802271410 N4 N 0.616266300 0.600776650 1.118619840 N5 N -0.054290940 0.366851370 0.902619510 N6 N 0.034367670 0.908941650 0.967422590 #END data_T2_01693 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 15.9969 _cell_length_b 15.9969 _cell_length_c 15.9969 _cell_angle_alpha 90.3997 _cell_angle_beta 90.3997 _cell_angle_gamma 90.3997 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807021960 0.787095830 0.391372910 C2 C 0.724395350 0.777001180 0.437915210 C3 C 0.655093060 0.731340440 0.410161030 C4 C 0.585567340 0.729821560 0.461901340 C5 C 0.457335460 0.707758750 0.522679450 C6 C 0.821129560 0.881215280 0.381851460 C7 C 0.833174800 0.923208660 0.306941840 C8 C 0.845023720 1.009360400 0.311519690 C9 C 0.866981250 1.149088760 0.285260010 C10 C 0.875301710 0.756770910 0.451079460 C11 C 0.932873990 0.694103330 0.434392530 C12 C 0.990255210 0.675564020 0.497208750 C13 C 1.096243220 0.622072610 0.578435250 C14 C 0.806661820 0.865634280 0.532812520 C15 C 0.724199570 0.819734030 0.514872650 C16 C 0.654694590 0.818264700 0.566702750 C17 C 0.585371080 0.772653700 0.539037720 C18 C 0.820933680 0.923948500 0.458809330 C19 C 0.832776170 1.010133790 0.463485210 C20 C 0.844827340 1.052192850 0.388656120 C21 C 0.875105840 0.799504030 0.528037460 C22 C 0.932475360 0.781028130 0.590934930 C23 C 0.990059010 0.718396060 0.574344990 H1 H 0.807171190 0.753903120 0.331596860 H2 H 0.655251620 0.698332710 0.350728880 H3 H 0.833326900 0.890202130 0.247508930 H4 H 0.933018640 0.661098420 0.374958550 H5 H 0.487154060 0.655664300 0.405697100 H6 H 0.862194410 1.059701490 0.188339860 H7 H 1.072064230 0.577210200 0.456746160 H8 H 0.806506820 0.898826460 0.592588780 H9 H 0.654550230 0.851262600 0.626140520 H10 H 0.832625480 1.043132890 0.522922230 H11 H 0.932317480 0.814029250 0.650370810 H12 H 0.486584600 0.779895110 0.629424090 H13 H 0.861626910 1.183932660 0.412066840 H14 H 1.071495940 0.701442370 0.680472630 O1 O 0.386575860 0.683748140 0.534944660 O2 O 0.879176580 1.214422650 0.249461500 O3 O 1.154817990 0.580696370 0.601998260 N1 N 0.507704520 0.691337230 0.453732860 N2 N 0.858499940 1.069269760 0.250418930 N3 N 1.054824710 0.617974870 0.501471090 N4 N 0.507398000 0.758244470 0.574226080 N5 N 0.858192890 1.136177180 0.370912120 N6 N 1.054517780 0.684882160 0.621964500 #END data_T2_01694 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 30.5205 _cell_length_b 30.5205 _cell_length_c 10.9163 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155165240 -0.141984580 0.345045870 C2 C 0.165107610 -0.180112990 0.258448060 C3 C 0.206540020 -0.193444850 0.220413860 C4 C 0.208683480 -0.229046670 0.141057500 C5 C 0.229794180 -0.285026890 0.012612360 C6 C 0.123980750 -0.111606110 0.275614170 C7 C 0.130825590 -0.067319870 0.252000700 C8 C 0.098371330 -0.045291230 0.187081380 C9 C 0.055630160 0.005086540 0.085298730 C10 C 0.128596480 -0.161328770 0.450843120 C11 C 0.139331760 -0.158867070 0.574563530 C12 C 0.110771410 -0.178676100 0.657011420 C13 C 0.075218070 -0.205515770 0.827206960 C14 C 0.085251330 -0.181600990 0.271567420 C15 C 0.127067340 -0.201668290 0.218468540 C16 C 0.129161100 -0.237291270 0.139090000 C17 C 0.170554780 -0.250652120 0.100985070 C18 C 0.085940250 -0.133161520 0.235634220 C19 C 0.053445900 -0.111166800 0.170675860 C20 C 0.060242550 -0.066896650 0.147008540 C21 C 0.090555960 -0.182884250 0.410863260 C22 C 0.061952490 -0.202713680 0.493239000 C23 C 0.072642780 -0.200281490 0.616939170 H1 H 0.184713540 -0.125242320 0.376096630 H2 H 0.235917640 -0.176798420 0.251303200 H3 H 0.160204720 -0.050674080 0.282881500 H4 H 0.168712620 -0.142221880 0.605434260 H5 H 0.275828610 -0.243281810 0.095713730 H6 H 0.116379000 0.022318690 0.162269600 H7 H 0.134318000 -0.170495370 0.841471320 H8 H 0.055704610 -0.198344600 0.240510490 H9 H 0.099781230 -0.253939740 0.108225960 H10 H 0.024067520 -0.127815900 0.139803440 H11 H 0.032575650 -0.219363190 0.462356440 H12 H 0.165239830 -0.305946420 -0.020513030 H13 H 0.005789620 -0.040345450 0.046044800 H14 H 0.023728660 -0.233159210 0.725244690 O1 O 0.251980150 -0.309975480 -0.047254410 O2 O 0.042551220 0.038874260 0.040175400 O3 O 0.066116160 -0.214378630 0.932257170 N1 N 0.243830660 -0.250450620 0.086402760 N2 N 0.094686590 -0.002013110 0.148642650 N3 N 0.111459320 -0.182355710 0.783957510 N4 N 0.184270560 -0.284200040 0.023806480 N5 N 0.035126580 -0.035762580 0.086045580 N6 N 0.051899260 -0.216105290 0.721360700 #END data_T2_01695 loop_ _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 13.9071 _cell_length_b 28.2486 _cell_length_c 12.3896 _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 0.203322730 0.896332670 0.280106610 C2 C 0.146943930 0.942809990 0.283140180 C3 C 0.183045960 0.987434010 0.258143850 C4 C 0.119909580 1.025483980 0.265847470 C5 C 0.046716060 1.098584330 0.265810110 C6 C 0.194275260 0.874697370 0.392832920 C7 C 0.270186810 0.862040470 0.460104040 C8 C 0.246866230 0.842792270 0.560087980 C9 C 0.247154260 0.810142780 0.730343550 C10 C 0.148002420 0.863475340 0.204110800 C11 C 0.184994660 0.841398490 0.112672840 C12 C 0.122744140 0.812731940 0.053904990 C13 C 0.051181660 0.762702320 -0.068833210 C14 C 0.026756820 0.884615550 0.338274440 C15 C 0.050874260 0.936434590 0.314789320 C16 C -0.012372580 0.974465740 0.322522420 C17 C 0.023616540 1.019093790 0.297570120 C18 C 0.098204990 0.868321980 0.424482420 C19 C 0.074766170 0.849072160 0.524483240 C20 C 0.150573060 0.836402100 0.591811010 C21 C 0.051932040 0.857099960 0.235760150 C22 C -0.010424810 0.828430220 0.177051910 C23 C 0.026451300 0.806341720 0.085627530 H1 H 0.277943890 0.901286310 0.255523980 H2 H 0.257239930 0.992354470 0.233691920 H3 H 0.344380870 0.866964260 0.435655940 H4 H 0.259188990 0.846326140 0.088229530 H5 H 0.192133530 1.090265940 0.223469380 H6 H 0.375635190 0.826192490 0.648745940 H7 H 0.196217670 0.782772580 -0.082904780 H8 H -0.047864910 0.879665140 0.362858320 H9 H -0.086569620 0.969538980 0.346956060 H10 H 0.000569240 0.844148660 0.548920690 H11 H -0.084621450 0.823510360 0.201494550 H12 H -0.087155640 1.071731870 0.315478210 H13 H 0.096346110 0.807657300 0.740754520 H14 H -0.083071130 0.764237680 0.009105440 O1 O 0.032884150 1.140717180 0.257030080 O2 O 0.273901250 0.793868930 0.815597010 O3 O 0.038245640 0.736845390 -0.145382810 N1 N 0.131737740 1.073676120 0.247254110 N2 N 0.303382470 0.826671850 0.645058360 N3 N 0.135567180 0.786045990 -0.039294340 N4 N -0.018679730 1.063694110 0.296807410 N5 N 0.152964960 0.816690090 0.694612070 N6 N -0.014850530 0.776064180 0.010259080 #END data_T2_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 26.9626 _cell_length_b 11.6066 _cell_length_c 31.4356 _cell_angle_alpha 90.0 _cell_angle_beta 36.0215 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202979870 0.717571110 0.441737280 C2 C 0.120748050 0.651107570 0.505506970 C3 C 0.107912170 0.562903350 0.543697130 C4 C 0.028145510 0.513097910 0.600252090 C5 C -0.089849370 0.404389350 0.696606490 C6 C 0.225471480 0.703466070 0.379101730 C7 C 0.300711030 0.659281880 0.310978820 C8 C 0.309040460 0.653520040 0.261196950 C9 C 0.353632240 0.626110500 0.161304670 C10 C 0.181295040 0.844904480 0.462942120 C11 C 0.219364740 0.919634230 0.465344560 C12 C 0.190510760 1.032810510 0.486110930 C13 C 0.166473440 1.224909850 0.516425900 C14 C 0.083912270 0.785936440 0.474397830 C15 C 0.055963320 0.688305410 0.523277540 C16 C -0.023868720 0.638568480 0.579844970 C17 C -0.036789860 0.550382230 0.618064030 C18 C 0.160686340 0.740663980 0.396872370 C19 C 0.168928640 0.734947660 0.347127130 C20 C 0.244105020 0.690804180 0.279008790 C21 C 0.116509780 0.882102520 0.480712870 C22 C 0.087583190 0.995299480 0.501492550 C23 C 0.125575530 1.070094830 0.503922820 H1 H 0.253299470 0.688674680 0.427935460 H2 H 0.157946790 0.534186910 0.529973910 H3 H 0.350743240 0.630556950 0.297257130 H4 H 0.269394380 0.890899290 0.451624410 H5 H 0.024033250 0.379673370 0.650619860 H6 H 0.430045100 0.582670880 0.160547540 H7 H 0.258687230 1.130853270 0.485675640 H8 H 0.033589640 0.814826250 0.488202380 H9 H -0.073902100 0.667308030 0.593570890 H10 H 0.118892930 0.763678860 0.360854550 H11 H 0.037545110 1.024020840 0.515221120 H12 H -0.164305960 0.487812870 0.702281760 H13 H 0.241706890 0.690812610 0.212208460 H14 H 0.070349140 1.238993460 0.537336050 O1 O -0.137080420 0.334062320 0.744898520 O2 O 0.396193030 0.600699270 0.101218440 O3 O 0.171118550 1.320693510 0.528260970 N1 N -0.005618210 0.425182240 0.648429750 N2 N 0.374154720 0.615047730 0.190026300 N3 N 0.213888130 1.127815660 0.494122850 N4 N -0.107052460 0.483423430 0.676253410 N5 N 0.272720250 0.673288210 0.217850040 N6 N 0.112453510 1.186056470 0.521946750 #END data_T2_01697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2057 _cell_length_b 14.737 _cell_length_c 14.3266 _cell_angle_alpha 90.0 _cell_angle_beta 72.8815 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312319260 0.289815690 0.095410010 C2 C 0.299708120 0.348779340 0.011302550 C3 C 0.268107170 0.439833140 0.017580690 C4 C 0.261479560 0.481636690 -0.067654360 C5 C 0.238318980 0.580292550 -0.185009230 C6 C 0.233050360 0.208306680 0.100970450 C7 C 0.145372630 0.181220600 0.182661980 C8 C 0.082667560 0.104853080 0.172857440 C9 C -0.043970440 -0.014581050 0.194714810 C10 C 0.434619170 0.252419220 0.062620430 C11 C 0.516442720 0.262456950 0.112044550 C12 C 0.623281270 0.223229830 0.069961170 C13 C 0.809553020 0.172346100 0.032241760 C14 C 0.356779660 0.202160920 -0.067398020 C15 C 0.323899170 0.301086170 -0.077281390 C16 C 0.317314920 0.342819070 -0.162610970 C17 C 0.285726910 0.433832690 -0.156444270 C18 C 0.257241390 0.160613210 0.012385940 C19 C 0.194580870 0.084205660 0.002468330 C20 C 0.106914600 0.057048930 0.084067380 C21 C 0.458810390 0.204725780 -0.025964200 C22 C 0.565650450 0.165442450 -0.068148000 C23 C 0.647528620 0.175425880 -0.018828540 H1 H 0.293527310 0.326863280 0.164215690 H2 H 0.249435740 0.476664830 0.085995490 H3 H 0.126694990 0.218056190 0.251074750 H4 H 0.497757540 0.299296910 0.180455170 H5 H 0.211289060 0.621369810 -0.039429280 H6 H -0.047139520 0.076756280 0.308211870 H7 H 0.734257860 0.247907670 0.159455770 H8 H 0.375568150 0.165117900 -0.136206290 H9 H 0.336009410 0.305983640 -0.231024780 H10 H 0.213269230 0.047374010 -0.065947460 H11 H 0.584331070 0.128614690 -0.136565800 H12 H 0.281616040 0.482718770 -0.296956410 H13 H 0.023188560 -0.061896430 0.050685560 H14 H 0.804584070 0.109254830 -0.098070460 O1 O 0.218834160 0.647973060 -0.225300240 O2 O -0.120585190 -0.067347010 0.231306540 O3 O 0.905729720 0.157459360 0.035919150 N1 N 0.233218390 0.569603710 -0.087071290 N2 N -0.008522970 0.060187440 0.238103210 N3 N 0.722369100 0.220254860 0.098975290 N4 N 0.271094770 0.494930010 -0.225768260 N5 N 0.029352830 -0.014486040 0.099406050 N6 N 0.760245290 0.145581380 -0.039722060 #END data_T2_01698 loop_ _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 32.4184 _cell_length_b 9.0752 _cell_length_c 23.5277 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382053940 0.109402540 0.704555760 C2 C 0.390917040 0.274622970 0.708621060 C3 C 0.428753980 0.338365200 0.721913040 C4 C 0.430497250 0.491481430 0.723459930 C5 C 0.449472560 0.735062150 0.731455240 C6 C 0.346594200 0.078991390 0.745815180 C7 C 0.347154520 -0.021791020 0.790396190 C8 C 0.311611330 -0.033244400 0.823233370 C9 C 0.261773650 -0.093393450 0.888968410 C10 C 0.364730040 0.083297440 0.644924170 C11 C 0.380549760 -0.013818030 0.604664000 C12 C 0.360272170 -0.021593890 0.552638620 C13 C 0.338609860 -0.074948720 0.461751130 C14 C 0.317827300 0.268369140 0.683645990 C15 C 0.355971220 0.361116630 0.697243990 C16 C 0.357669600 0.514305130 0.698770580 C17 C 0.395470210 0.578176230 0.712056370 C18 C 0.311648160 0.165485670 0.734438120 C19 C 0.276069440 0.154151010 0.767253500 C20 C 0.276584180 0.053450590 0.811829960 C21 C 0.329784010 0.169791840 0.633547010 C22 C 0.309465040 0.162122930 0.581521560 C23 C 0.325245190 0.065100650 0.541235050 H1 H 0.409198500 0.042223200 0.713393600 H2 H 0.455742540 0.271558440 0.730694020 H3 H 0.374144140 -0.088589800 0.799180120 H4 H 0.407540530 -0.080607820 0.613451540 H5 H 0.491858650 0.563184980 0.744835180 H6 H 0.320018430 -0.195278990 0.889035040 H7 H 0.390367820 -0.178361220 0.497918690 H8 H 0.290684060 0.335556590 0.674809720 H9 H 0.330680440 0.581098840 0.689978320 H10 H 0.249081290 0.220952500 0.758464140 H11 H 0.282477870 0.228932940 0.572735910 H12 H 0.390265940 0.814635590 0.711760320 H13 H 0.218425200 0.056168930 0.855959690 H14 H 0.288774500 0.073087200 0.464844250 O1 O 0.469622890 0.845637660 0.739019080 O2 O 0.243920430 -0.150566980 0.928411560 O3 O 0.336322930 -0.128331430 0.414705210 N1 N 0.462531760 0.588883000 0.734989060 N2 N 0.301796870 -0.120558220 0.869876750 N3 N 0.367592680 -0.104767560 0.504040700 N4 N 0.407816700 0.724307160 0.717175760 N5 N 0.247081860 0.014866640 0.852063730 N6 N 0.312877650 0.030657400 0.486227470 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7308 _cell_length_b 13.9512 _cell_length_c 28.9461 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303122400 0.168024660 0.362857750 C2 C 0.201436610 0.195790010 0.393112650 C3 C 0.148196090 0.137222520 0.425507950 C4 C 0.056615500 0.175992720 0.449657890 C5 C -0.095688660 0.205042290 0.497824440 C6 C 0.265423670 0.184325420 0.312881700 C7 C 0.265983820 0.116110870 0.277798240 C8 C 0.228228170 0.145237150 0.234454470 C9 C 0.175276120 0.156491300 0.158061200 C10 C 0.395901880 0.242402600 0.372544420 C11 C 0.506157110 0.223024440 0.387646010 C12 C 0.578118660 0.300998090 0.394503230 C13 C 0.727656840 0.402404990 0.410762960 C14 C 0.234952190 0.341220760 0.348179460 C15 C 0.164345350 0.290026210 0.385126140 C16 C 0.072747260 0.328911480 0.409262380 C17 C 0.019438000 0.270448020 0.441652830 C18 C 0.228331990 0.278562170 0.304895110 C19 C 0.190534040 0.307801840 0.261552570 C20 C 0.191050330 0.239692550 0.226449310 C21 C 0.358810250 0.336639470 0.364557890 C22 C 0.430707650 0.414714270 0.371400340 C23 C 0.540941310 0.395453210 0.386498210 H1 H 0.331929450 0.094826690 0.369061960 H2 H 0.176853460 0.064446700 0.431677180 H3 H 0.294632680 0.043332950 0.283968150 H4 H 0.534796040 0.150243910 0.393816560 H5 H -0.010952820 0.072252980 0.497409170 H6 H 0.237127400 0.027807130 0.186354100 H7 H 0.742812280 0.252939060 0.417711330 H8 H 0.206138370 0.414417400 0.341976740 H9 H 0.044112320 0.401694490 0.403095770 H10 H 0.161890760 0.380582760 0.255386620 H11 H 0.402054540 0.487492680 0.365234770 H12 H -0.118783080 0.346211900 0.474191260 H13 H 0.129299340 0.301766590 0.163135610 H14 H 0.634982710 0.526898040 0.394492440 O1 O -0.169530550 0.195003930 0.526634010 O2 O 0.156319490 0.136630570 0.118082570 O3 O 0.820495540 0.432325990 0.421960170 N1 N -0.014244520 0.138395590 0.483635770 N2 N 0.217790590 0.096817910 0.192680790 N3 N 0.690809300 0.307399750 0.409073940 N4 N -0.072318700 0.285942370 0.471131240 N5 N 0.159715660 0.244364570 0.180176280 N6 N 0.632734550 0.454946660 0.396569510 #END data_T2_01700 loop_ _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 9.0769 _cell_length_b 16.319 _cell_length_c 23.5228 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108953890 0.262579650 0.301643990 C2 C 0.274068400 0.280353650 0.297480950 C3 C 0.337503100 0.355605540 0.284212880 C4 C 0.490571390 0.359219140 0.282563820 C5 C 0.733950230 0.397164610 0.274434980 C6 C 0.078577310 0.192188210 0.260330840 C7 C -0.022394500 0.193290850 0.215810750 C8 C -0.033777650 0.122735550 0.182908420 C9 C -0.093910400 0.023800670 0.117108170 C10 C 0.083236070 0.228024020 0.361273700 C11 C -0.013772280 0.259278750 0.401638380 C12 C -0.021181320 0.218887890 0.453642220 C13 C -0.073972500 0.175626850 0.544544960 C14 C 0.268382440 0.135103310 0.322329480 C15 C 0.360813410 0.210993560 0.308735990 C16 C 0.513954330 0.214518010 0.307107090 C17 C 0.577518120 0.289697850 0.293845060 C18 C 0.165322940 0.122827690 0.271585860 C19 C 0.154058830 0.052201930 0.238705200 C20 C 0.053169300 0.053214050 0.194189500 C21 C 0.169981830 0.158663480 0.372528810 C22 C 0.162679960 0.118190540 0.424532570 C23 C 0.065765150 0.149366720 0.464923460 H1 H 0.041579300 0.316455900 0.292900940 H2 H 0.270502250 0.409172150 0.275526140 H3 H -0.089387390 0.246859540 0.207121060 H4 H -0.080756210 0.312849760 0.392945090 H5 H 0.561783260 0.481226740 0.261249120 H6 H -0.196135980 0.139408330 0.117219870 H7 H -0.177851260 0.278416840 0.508537170 H8 H 0.335765120 0.081229670 0.331070950 H9 H 0.580942170 0.160950180 0.315805110 H10 H 0.221054450 -0.001363880 0.247400310 H11 H 0.229684080 0.064626700 0.433223970 H12 H 0.813964590 0.279586600 0.293969190 H13 H 0.056042660 -0.062232830 0.149940440 H14 H 0.074327890 0.076775490 0.541256820 O1 O 0.844344690 0.437315310 0.266831190 O2 O -0.151144450 -0.011643960 0.077662800 O3 O -0.127113520 0.170940960 0.591633070 N1 N 0.587702800 0.422973290 0.271025070 N2 N -0.121228940 0.103245200 0.136296970 N3 N -0.104159620 0.233255880 0.502320980 N4 N 0.723520510 0.314375430 0.288647280 N5 N 0.014589460 -0.005352580 0.153918930 N6 N 0.031658870 0.124658050 0.519943130 #END data_T2_01701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.8293 _cell_length_b 12.6052 _cell_length_c 30.221 _cell_angle_alpha 90.0 _cell_angle_beta 138.6181 _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 0.209524130 0.452901210 0.822398140 C2 C 0.191970130 0.367544090 0.841206870 C3 C 0.165970390 0.270032360 0.809546180 C4 C 0.153334120 0.203063040 0.834308290 C5 C 0.124164760 0.066131660 0.855366100 C6 C 0.176775610 0.553949350 0.808978930 C7 C 0.137988420 0.613209560 0.750207820 C8 C 0.112568610 0.703051410 0.747858390 C9 C 0.059815190 0.855520950 0.718885390 C10 C 0.276106740 0.474390800 0.885670970 C11 C 0.320843990 0.466712190 0.891392830 C12 C 0.378968520 0.489589530 0.953552450 C13 C 0.480403970 0.518463950 1.043637760 C14 C 0.233318800 0.507274640 0.922795860 C15 C 0.204916900 0.397128880 0.895833410 C16 C 0.192305790 0.330211510 0.920663810 C17 C 0.166311020 0.232716540 0.889061850 C18 C 0.189722360 0.583534340 0.863605740 C19 C 0.164324060 0.673389150 0.861326600 C20 C 0.125545350 0.732705090 0.802611930 C21 C 0.289053600 0.503975690 0.940297890 C22 C 0.347179380 0.526891630 1.002510920 C23 C 0.391945430 0.519242990 1.008305900 H1 H 0.199466590 0.429918780 0.779966850 H2 H 0.155977820 0.247185160 0.767361770 H3 H 0.127992060 0.590358130 0.708021340 H4 H 0.310843070 0.443856130 0.849203770 H5 H 0.113564910 0.058106570 0.777419110 H6 H 0.054657700 0.780800180 0.652473330 H7 H 0.439702190 0.472199950 0.949784050 H8 H 0.243373880 0.530251690 0.965226120 H9 H 0.202310960 0.353060770 0.962856520 H10 H 0.174325500 0.696234300 0.903517270 H11 H 0.357176200 0.549732730 1.044698960 H12 H 0.151203070 0.144113720 0.936226720 H13 H 0.092296670 0.866809310 0.811281330 H14 H 0.477340200 0.558209420 1.108591380 O1 O 0.104473510 -0.017674270 0.851876720 O2 O 0.027108610 0.931542780 0.687771930 O3 O 0.532838260 0.526203540 1.078270760 N1 N 0.128007960 0.102437900 0.815081640 N2 N 0.072900220 0.778426990 0.698205570 N3 N 0.433060570 0.489800570 0.976298490 N4 N 0.148278960 0.148759080 0.900611110 N5 N 0.093170880 0.824747900 0.783734880 N6 N 0.453331430 0.536121410 1.061828010 #END data_T2_01702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2691 _cell_length_b 16.0727 _cell_length_c 12.6699 _cell_angle_alpha 90.0 _cell_angle_beta 52.8997 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105114530 0.319219830 0.432165270 C2 C 0.115372440 0.245716090 0.493492620 C3 C 0.152939630 0.245617510 0.533645880 C4 C 0.156111260 0.172191100 0.587412160 C5 C 0.176993760 0.068680950 0.680678220 C6 C 0.122408720 0.288345950 0.299433200 C7 C 0.165901260 0.324094620 0.176364560 C8 C 0.174992980 0.286527810 0.066879030 C9 C 0.206794110 0.249205890 -0.141130230 C10 C 0.035693550 0.334397760 0.520146100 C11 C 0.006271380 0.408857880 0.582705400 C12 C -0.057568460 0.410009810 0.658900830 C13 C -0.160369200 0.444144890 0.793588530 C14 C 0.043899570 0.188774020 0.456383800 C15 C 0.082065240 0.174740480 0.506669940 C16 C 0.085188420 0.101243570 0.560450390 C17 C 0.122726610 0.101050490 0.600620220 C18 C 0.089101390 0.217369830 0.312610440 C19 C 0.098149390 0.179719070 0.203169490 C20 C 0.141608430 0.215386960 0.080086730 C21 C 0.002386140 0.263421610 0.533323560 C22 C -0.061480030 0.264483130 0.609509850 C23 C -0.090953070 0.338869390 0.672108860 H1 H 0.130986850 0.374348040 0.421930530 H2 H 0.178657290 0.300437360 0.523477060 H3 H 0.191622510 0.378910630 0.166194020 H4 H 0.031996910 0.463669480 0.572532320 H5 H 0.216747240 0.187509130 0.641550100 H6 H 0.244024840 0.352785320 -0.110815500 H7 H -0.092108260 0.531241670 0.744935450 H8 H 0.018029640 0.133642580 0.466619840 H9 H 0.059459320 0.046433030 0.570636020 H10 H 0.072423800 0.124904770 0.213353340 H11 H -0.087201340 0.209664420 0.619690590 H12 H 0.119918240 -0.018827870 0.679858700 H13 H 0.147195020 0.146449320 -0.072507500 H14 H -0.188937240 0.324905040 0.783241710 O1 O 0.197743680 0.031162350 0.728536190 O2 O 0.233565470 0.248247530 -0.259643820 O3 O -0.207921830 0.482634020 0.864339330 N1 N 0.188339220 0.150871180 0.636412520 N2 N 0.213860690 0.305461010 -0.067342030 N3 N -0.100550280 0.472392990 0.733076930 N4 N 0.136189690 0.039743850 0.657044560 N5 N 0.161711450 0.194333330 -0.046710240 N6 N -0.152699720 0.361265280 0.753709120 #END data_T2_01703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.9855 _cell_length_b 21.8643 _cell_length_c 12.4012 _cell_angle_alpha 90.0 _cell_angle_beta 36.0322 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117179500 0.920432550 0.620023420 C2 C 0.228491010 0.920588670 0.412041800 C3 C 0.225370700 0.951122350 0.317054830 C4 C 0.337206090 0.945549520 0.127080860 C5 C 0.493413980 0.951018680 -0.182074620 C6 C 0.081980790 0.853255980 0.678598730 C7 C -0.044362210 0.827155500 0.807785690 C8 C -0.055775390 0.764938440 0.842045990 C9 C -0.127027080 0.665874990 0.946734970 C10 C 0.180929100 0.943529260 0.653905730 C11 C 0.137819890 0.993349000 0.762267160 C12 C 0.209666530 1.007073570 0.775683630 C13 C 0.292083440 1.048169150 0.841894010 C14 C 0.321695650 0.856192980 0.451084150 C15 C 0.339768370 0.885635870 0.320122070 C16 C 0.451723820 0.880023710 0.130077430 C17 C 0.448742220 0.910515490 0.034947360 C18 C 0.193258820 0.818302890 0.586678330 C19 C 0.181993430 0.756056140 0.620805980 C20 C 0.055760820 0.729904180 0.749912280 C21 C 0.292207310 0.908576230 0.561985180 C22 C 0.364174090 0.922249920 0.575288660 C23 C 0.321202410 0.972039630 0.683550400 H1 H 0.030747120 0.947581910 0.691416260 H2 H 0.139431670 0.978120470 0.388053410 H3 H -0.130299530 0.854152410 0.878774230 H4 H 0.051884180 1.020344340 0.833244440 H5 H 0.308513780 0.996527490 0.012177340 H6 H -0.259504030 0.735479320 1.045618900 H7 H 0.124208660 1.085474090 0.949595310 H8 H 0.408131150 0.829043640 0.379680820 H9 H 0.537666240 0.853033290 0.059094070 H10 H 0.267937470 0.729064520 0.549812820 H11 H 0.450119470 0.895256460 0.504284900 H12 H 0.632014190 0.894914430 -0.255047840 H13 H 0.063995380 0.633866110 0.778397250 H14 H 0.447707520 0.983860130 0.682373180 O1 O 0.548880380 0.963712500 -0.327361000 O2 O -0.197176110 0.620844700 1.030011780 O3 O 0.306814450 1.080543300 0.903870780 N1 N 0.366944660 0.969378480 -0.007016920 N2 N -0.164367410 0.725195710 0.959630490 N3 N 0.194524400 1.052562310 0.869858050 N4 N 0.541173030 0.914652530 -0.150936780 N5 N 0.009861120 0.670469580 0.815709790 N6 N 0.368753260 0.997836290 0.725937220 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.0764 _cell_length_b 17.7641 _cell_length_c 18.0974 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826119500 0.634691970 0.223419830 C2 C 0.809515110 0.640217370 0.306628440 C3 C 0.836859150 0.588366750 0.359590250 C4 C 0.815145090 0.603650960 0.432781580 C5 C 0.796471890 0.602539150 0.559035470 C6 C 0.734868480 0.638426040 0.186645890 C7 C 0.699422980 0.585062550 0.138702270 C8 C 0.614910970 0.598839650 0.110960900 C9 C 0.480352920 0.594951320 0.050935350 C10 C 0.874302940 0.707132700 0.201577860 C11 C 0.956115620 0.711540780 0.166217700 C12 C 0.988893210 0.783102230 0.151068970 C13 C 1.070805620 0.885860180 0.114288400 C14 C 0.738844980 0.754155140 0.259384580 C15 C 0.762028990 0.705217460 0.326196770 C16 C 0.740266060 0.720585510 0.399395040 C17 C 0.767548620 0.668802170 0.452395440 C18 C 0.687381940 0.703426460 0.206214370 C19 C 0.602828880 0.717282670 0.178507610 C20 C 0.567314160 0.663990890 0.130574800 C21 C 0.826816500 0.772133240 0.221146400 C22 C 0.859521900 0.843760100 0.206022750 C23 C 0.941296890 0.848253340 0.170682760 H1 H 0.863003420 0.584202590 0.208222530 H2 H 0.873540010 0.538171320 0.344474050 H3 H 0.736100740 0.534864150 0.123590410 H4 H 0.992789550 0.661338780 0.151110730 H5 H 0.864315890 0.515821580 0.503751420 H6 H 0.574912230 0.508878780 0.038578630 H7 H 1.115473850 0.775201420 0.096596810 H8 H 0.701959870 0.804642450 0.274586470 H9 H 0.703599180 0.770790250 0.414504930 H10 H 0.566158930 0.767484470 0.193621740 H11 H 0.822847800 0.893958360 0.221141430 H12 H 0.726266550 0.704786620 0.560639780 H13 H 0.436863120 0.697844580 0.095465410 H14 H 0.977423480 0.964166580 0.153483750 O1 O 0.799302280 0.583936010 0.623341350 O2 O 0.419194310 0.574821780 0.012360860 O3 O 1.129189460 0.924617540 0.088573040 N1 N 0.831645390 0.564858440 0.498083860 N2 N 0.560935920 0.558358940 0.062976130 N3 N 1.066553710 0.807471460 0.117224450 N4 N 0.757295930 0.666629890 0.528722250 N5 N 0.486586090 0.660130160 0.093614870 N6 N 0.992204060 0.909242900 0.147863220 #END data_T2_01705 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 17.1157 _cell_length_b 14.4664 _cell_length_c 11.7024 _cell_angle_alpha 90.0 _cell_angle_beta 59.6416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733600820 0.136213430 0.666046530 C2 C 0.684734290 0.209945350 0.631632170 C3 C 0.626934840 0.193586080 0.582627090 C4 C 0.588953730 0.270341960 0.557488780 C5 C 0.510213990 0.371352760 0.500643420 C6 C 0.834502630 0.159445200 0.584655500 C7 C 0.902668390 0.100616270 0.496123030 C8 C 0.990679130 0.134891440 0.431463140 C9 C 1.144456020 0.157497480 0.301698100 C10 C 0.705678750 0.152532710 0.810935280 C11 C 0.665490310 0.087903880 0.912677210 C12 C 0.645113710 0.116379700 1.038337800 C13 C 0.598847330 0.128284580 1.259827340 C14 C 0.768873080 0.301872030 0.708548710 C15 C 0.703926020 0.300080300 0.654757800 C16 C 0.665973260 0.376932660 0.629667570 C17 C 0.608190010 0.360686480 0.580668240 C18 C 0.853694560 0.249580750 0.607781090 C19 C 0.941707090 0.283964850 0.543163930 C20 C 1.009915660 0.225236170 0.454642240 C21 C 0.724870550 0.242668330 0.834061040 C22 C 0.704529000 0.271251390 0.959717620 C23 C 0.664349950 0.206723980 1.061517280 H1 H 0.718692630 0.066202900 0.648081360 H2 H 0.612109520 0.123971730 0.564780950 H3 H 0.887842540 0.031004340 0.478268760 H4 H 0.650664200 0.018294640 0.894813140 H5 H 0.502682560 0.227464450 0.482803270 H6 H 1.083333520 0.031676090 0.300679000 H7 H 0.583813600 0.004940550 1.177837990 H8 H 0.783778950 0.371884910 0.726508820 H9 H 0.680791320 0.446542530 0.647541540 H10 H 0.956524700 0.353577080 0.561029920 H11 H 0.719346820 0.340866310 0.977573640 H12 H 0.558475650 0.489500540 0.550032840 H13 H 1.139127540 0.293711500 0.367910180 H14 H 0.639608550 0.266976210 1.245067050 O1 O 0.461419700 0.402188720 0.462851660 O2 O 1.224067340 0.145030010 0.223655930 O3 O 0.567971640 0.109918540 1.375745380 N1 N 0.529808710 0.278907810 0.509369310 N2 N 1.072939950 0.095774810 0.338998360 N3 N 0.605724740 0.070758080 1.159467370 N4 N 0.559857330 0.420033160 0.545577550 N5 N 1.102988610 0.236900420 0.375205870 N6 N 0.635773220 0.211883800 1.195675310 #END data_T2_01706 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 33.4016 _cell_length_b 7.0914 _cell_length_c 42.2345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555331410 0.298390660 0.160146440 C2 C 0.543301210 0.243636570 0.126430700 C3 C 0.536598480 0.367773890 0.101463230 C4 C 0.525848310 0.289707250 0.072464790 C5 C 0.507765780 0.233912880 0.020704460 C6 C 0.523567480 0.213181660 0.181965470 C7 C 0.500262520 0.311709010 0.203703490 C8 C 0.472910520 0.208020260 0.221422680 C9 C 0.424194630 0.104940650 0.255882610 C10 C 0.594213700 0.192317300 0.167146420 C11 C 0.630314920 0.273307260 0.176411080 C12 C 0.662383880 0.152080520 0.181651100 C13 C 0.723335150 0.016633360 0.193077690 C14 C 0.548140500 -0.061389580 0.152985760 C15 C 0.539388670 0.047879730 0.122534610 C16 C 0.528639830 -0.030421550 0.093537990 C17 C 0.521926710 0.093495310 0.068559650 C18 C 0.519654850 0.017423590 0.178069350 C19 C 0.492303770 -0.086490540 0.195778110 C20 C 0.468988780 0.011807940 0.217517540 C21 C 0.590301120 -0.003440910 0.163250270 C22 C 0.622356140 -0.124890060 0.168485800 C23 C 0.658462300 -0.044131030 0.177745950 H1 H 0.558369770 0.450444380 0.163171780 H2 H 0.539624340 0.518955990 0.104473240 H3 H 0.503286060 0.462893330 0.206711850 H4 H 0.633335640 0.424494260 0.179417580 H5 H 0.517169170 0.508707710 0.037847930 H6 H 0.440662630 0.390630550 0.253156350 H7 H 0.714523980 0.309791210 0.195650480 H8 H 0.545100790 -0.213441370 0.149958540 H9 H 0.525622310 -0.181608640 0.090529830 H10 H 0.489283950 -0.237675490 0.192768320 H11 H 0.619333450 -0.276072680 0.165474310 H12 H 0.505794810 -0.060387070 0.026521310 H13 H 0.429288680 -0.178465170 0.241830400 H14 H 0.703149370 -0.259304340 0.184324530 O1 O 0.498862920 0.257278550 -0.006801050 O2 O 0.398380180 0.102188310 0.275994940 O3 O 0.758079100 -0.003985440 0.200460690 N1 N 0.517150120 0.370580000 0.043272410 N2 N 0.445582850 0.260136130 0.244665680 N3 N 0.701743930 0.184515650 0.190885400 N4 N 0.511024280 0.064081190 0.037172250 N5 N 0.439456780 -0.046362640 0.238565390 N6 N 0.695617980 -0.121983460 0.184785100 #END data_T2_01707 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 23.3331 _cell_length_b 8.5852 _cell_length_c 12.7432 _cell_angle_alpha 90.0 _cell_angle_beta 95.941 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082478360 0.394637700 0.874927760 C2 C 0.046497890 0.543535900 0.860851060 C3 C -0.012512210 0.555122530 0.867493130 C4 C -0.037365900 0.701744900 0.852206310 C5 C -0.098154350 0.913396570 0.833544290 C6 C 0.112120370 0.376200630 0.774050590 C7 C 0.108296340 0.247055110 0.707677320 C8 C 0.138646330 0.252911360 0.619367940 C9 C 0.179742220 0.204768350 0.465954740 C10 C 0.130393270 0.428455330 0.963227630 C11 C 0.141918550 0.343287110 1.055940670 C12 C 0.187617500 0.393138590 1.126759060 C13 C 0.257039120 0.426198790 1.267032790 C14 C 0.143271810 0.634865060 0.835930190 C15 C 0.079575760 0.674243700 0.839632510 C16 C 0.054772450 0.820999840 0.824331750 C17 C -0.004211150 0.832756620 0.830938500 C18 C 0.145198400 0.506909290 0.752831750 C19 C 0.175581620 0.512935400 0.664515480 C20 C 0.171801110 0.383923310 0.598099750 C21 C 0.163471350 0.559164140 0.942008940 C22 C 0.209203450 0.609165760 1.012778850 C23 C 0.220772220 0.524150000 1.105491340 H1 H 0.056783710 0.293114000 0.891408030 H2 H -0.038054840 0.454173210 0.883890320 H3 H 0.082750170 0.146110430 0.724069700 H4 H 0.116368270 0.242347500 1.072327140 H5 H -0.128403270 0.689717710 0.866238290 H6 H 0.126016450 0.040960390 0.529715420 H7 H 0.196769900 0.243703710 1.263103050 H8 H 0.168963120 0.736394180 0.819447700 H9 H 0.080322160 0.921944680 0.807954510 H10 H 0.201127860 0.613884770 0.648133490 H11 H 0.234745820 0.710119900 0.996390620 H12 H -0.032241040 1.069705440 0.804552730 H13 H 0.222179880 0.420946380 0.468030460 H14 H 0.292932990 0.623689670 1.201416380 O1 O -0.140878230 0.994103280 0.829111160 O2 O 0.193290840 0.141996250 0.387117870 O3 O 0.286215150 0.408298030 1.350377140 N1 N -0.093730490 0.753802390 0.853311090 N2 N 0.144243500 0.146973170 0.538523950 N3 N 0.210436150 0.336586190 1.224505250 N4 N -0.041940070 0.958453200 0.820089100 N5 N 0.196033650 0.351624390 0.505301460 N6 N 0.262226390 0.541237670 1.191283060 #END data_T2_01708 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 12.4144 _cell_length_b 32.8543 _cell_length_c 7.1002 _cell_angle_alpha 90.0 _cell_angle_beta 106.3308 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200582590 0.087770480 0.085582560 C2 C 0.097205090 0.112512850 0.091497730 C3 C 0.010650850 0.124533420 -0.070375600 C4 C -0.076390390 0.146987820 -0.034016170 C5 C -0.236817180 0.183883330 -0.053466460 C6 C 0.302498840 0.113241420 0.192973980 C7 C 0.388603560 0.125880390 0.116438820 C8 C 0.474262930 0.148948910 0.238165470 C9 C 0.632561130 0.186971590 0.376265470 C10 C 0.201469150 0.050237380 0.213494970 C11 C 0.202576850 0.009900410 0.154191880 C12 C 0.203208610 -0.020019330 0.293147310 C13 C 0.204573940 -0.079791040 0.463041760 C14 C 0.199747740 0.106320940 0.438315700 C15 C 0.096750990 0.122606130 0.283420330 C16 C 0.009726900 0.145064530 0.320020340 C17 C -0.076845630 0.157104550 0.158352580 C18 C 0.302044750 0.123334820 0.384897760 C19 C 0.387679390 0.146411760 0.506838710 C20 C 0.473807850 0.159065780 0.430534580 C21 C 0.201014950 0.060330730 0.405418870 C22 C 0.201652890 0.030431720 0.544589610 C23 C 0.202753410 -0.009902650 0.485515700 H1 H 0.200932600 0.079931540 -0.063494400 H2 H 0.011002150 0.116733940 -0.218593860 H3 H 0.388950790 0.118083690 -0.031784610 H4 H 0.202919720 0.002107020 0.005962410 H5 H -0.199232960 0.161873520 -0.305787560 H6 H 0.596690610 0.164697150 0.087639850 H7 H 0.204842160 -0.079519670 0.167066020 H8 H 0.199392220 0.114161800 0.587387750 H9 H 0.009376030 0.152855400 0.468248520 H10 H 0.387324580 0.154205360 0.655061860 H11 H 0.201294320 0.038228650 0.692807280 H12 H -0.200553440 0.191216270 0.252160320 H13 H 0.595372130 0.194039300 0.645589700 H14 H 0.203524190 -0.050176900 0.725015540 O1 O -0.325284590 0.201464770 -0.117323540 O2 O 0.720114920 0.205169180 0.399425630 O3 O 0.205433670 -0.115592300 0.503737720 N1 N -0.173688060 0.163502200 -0.158398130 N2 N 0.570799490 0.166148430 0.209598860 N3 N 0.204307660 -0.062287060 0.283909790 N4 N -0.174399140 0.179305320 0.142097370 N5 N 0.570088150 0.181951790 0.510094070 N6 N 0.203596160 -0.046483780 0.584405320 #END data_T2_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 10.9374 _cell_length_b 27.2983 _cell_length_c 23.7964 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830852860 0.118623860 0.980162950 C2 C 0.748071210 0.083039300 0.948254850 C3 C 0.786082430 0.048515680 0.908923650 C4 C 0.696213700 0.019440030 0.884447010 C5 C 0.586178130 -0.036596350 0.832775750 C6 C 0.781865760 0.169972990 0.967695490 C7 C 0.848295820 0.208565160 0.944706840 C8 C 0.786853750 0.252621690 0.936583150 C9 C 0.729287480 0.331551510 0.915099550 C10 C 0.807040580 0.109491250 1.042634090 C11 C 0.894629830 0.097208100 1.082651770 C12 C 0.854351130 0.090372910 1.137547690 C13 C 0.835842090 0.075374650 1.232371650 C14 C 0.603339270 0.128326510 1.006614290 C15 C 0.624280900 0.088318570 0.962647150 C16 C 0.534276370 0.059254340 0.938199400 C17 C 0.572135600 0.024731540 0.898872770 C18 C 0.658074600 0.175252330 0.982087800 C19 C 0.596487050 0.219303840 0.973982830 C20 C 0.662775320 0.257913310 0.951008810 C21 C 0.683249360 0.114770510 1.057026460 C22 C 0.642822470 0.107946830 1.111927530 C23 C 0.730273320 0.095664410 1.151973470 H1 H 0.927005030 0.114522340 0.968982280 H2 H 0.881689750 0.044437490 0.897814290 H3 H 0.943900600 0.204486010 0.933593320 H4 H 0.990231760 0.093128050 1.071533340 H5 H 0.777179620 -0.030744690 0.825428100 H6 H 0.908200060 0.306296910 0.900801210 H7 H 1.005743300 0.071757180 1.191255420 H8 H 0.507184890 0.132426240 1.017791820 H9 H 0.438674880 0.063330280 0.949320430 H10 H 0.500883080 0.223378900 0.985099780 H11 H 0.547215560 0.112021250 1.123039630 H12 H 0.417302300 -0.015397170 0.867268560 H13 H 0.548323320 0.321645110 0.942642750 H14 H 0.645866120 0.087105770 1.233096140 O1 O 0.559672810 -0.069002640 0.800258110 O2 O 0.731763270 0.373680760 0.899262150 O3 O 0.859876980 0.065622660 1.280751440 N1 N 0.701898160 -0.017736010 0.844588010 N2 N 0.824447980 0.297525930 0.915083410 N3 N 0.915693970 0.078157110 1.186771830 N4 N 0.508078220 -0.009470250 0.867122260 N5 N 0.630627730 0.305791660 0.937617290 N6 N 0.721873600 0.086422740 1.209305880 #END data_T2_01710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.7851 _cell_length_b 13.3549 _cell_length_c 13.6808 _cell_angle_alpha 90.0 _cell_angle_beta 84.1798 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176816010 1.102486350 0.328474320 C2 C 0.160338520 1.192935120 0.390699180 C3 C 0.155794010 1.197570990 0.492855120 C4 C 0.140194860 1.287093580 0.535822150 C5 C 0.116221380 1.415252720 0.640970650 C6 C 0.139499020 1.078747560 0.263008210 C7 C 0.117421690 0.987347300 0.257777860 C8 C 0.084290280 0.980812270 0.193326820 C9 C 0.027967070 0.931692220 0.100226640 C10 C 0.217174290 1.139050620 0.259672510 C11 C 0.260413640 1.098382280 0.251666920 C12 C 0.292615130 1.142596240 0.184447450 C13 C 0.356870140 1.187142050 0.086242010 C14 C 0.157158930 1.253502760 0.223129250 C15 C 0.149643140 1.275103220 0.333380670 C16 C 0.134038140 1.364711990 0.376261860 C17 C 0.129474630 1.369452730 0.478370430 C18 C 0.128803490 1.160916170 0.205689390 C19 C 0.095665570 1.154490170 0.141183530 C20 C 0.073569890 1.063171530 0.135875000 C21 C 0.206478830 1.221219370 0.202353680 C22 C 0.238657560 1.265524090 0.135073190 C23 C 0.281894970 1.224955220 0.126995790 H1 H 0.185122800 1.038664280 0.372998780 H2 H 0.164058770 1.134111820 0.537117740 H3 H 0.125683860 0.923890200 0.302045950 H4 H 0.268672670 1.034927340 0.295941300 H5 H 0.136058490 1.275767350 0.693430500 H6 H 0.055264860 0.833063600 0.198370690 H7 H 0.356373490 1.066942340 0.185588600 H8 H 0.148850590 1.317327740 0.178610280 H9 H 0.125782610 1.428171490 0.331989870 H10 H 0.087407490 1.217951680 0.096916910 H11 H 0.230396250 1.328987530 0.090812390 H12 H 0.104965350 1.514642690 0.526797160 H13 H 0.024172170 1.071937970 0.031735370 H14 H 0.325280080 1.305816470 0.018953600 O1 O 0.105942550 1.463285860 0.714900420 O2 O -0.000170590 0.881820500 0.064663460 O3 O 0.395315800 1.189012400 0.047885340 N1 N 0.131892490 1.316844560 0.633379930 N2 N 0.056314650 0.902750000 0.170318280 N3 N 0.337962120 1.121495740 0.158340200 N4 N 0.115146670 1.445496190 0.543635660 N5 N 0.039568570 1.031401810 0.080574420 N6 N 0.321216160 1.250147760 0.068596230 #END data_T2_01711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4986 _cell_length_b 31.5357 _cell_length_c 13.779 _cell_angle_alpha 90.0 _cell_angle_beta 45.4247 _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 0.367645670 0.370142990 0.973854050 C2 C 0.094694110 0.376605260 1.108269540 C3 C 0.001674700 0.374394960 1.238013430 C4 C -0.253577750 0.381280100 1.347930750 C5 C -0.653867010 0.390007630 1.559462350 C6 C 0.366476470 0.334514060 0.898966740 C7 C 0.502016360 0.296898630 0.852690040 C8 C 0.475391280 0.268374330 0.786535770 C9 C 0.497065610 0.211757500 0.673110970 C10 C 0.444448450 0.410385700 0.890157740 C11 C 0.645485220 0.436575500 0.836523010 C12 C 0.684358880 0.471873270 0.763020480 C13 C 0.826906890 0.533047060 0.636040910 C14 C 0.079084240 0.386331600 0.938521070 C15 C -0.062312060 0.385413510 1.089044580 C16 C -0.317697290 0.392312130 1.198907640 C17 C -0.410948980 0.390108880 1.328661140 C18 C 0.209469110 0.343322320 0.879741740 C19 C 0.182640620 0.314816000 0.813584150 C20 C 0.318019510 0.277202990 0.767266170 C21 C 0.287440970 0.419194040 0.870932790 C22 C 0.326111340 0.454492690 0.797417230 C23 C 0.526988120 0.480702030 0.743750840 H1 H 0.489592270 0.363300950 0.988791390 H2 H 0.122947410 0.367595970 1.252852640 H3 H 0.623274250 0.290098030 0.867538400 H4 H 0.766726200 0.429772850 0.851381770 H5 H -0.351519340 0.376210340 1.536430220 H6 H 0.702182290 0.213024000 0.724961070 H7 H 1.004102060 0.507166100 0.691057990 H8 H -0.042876230 0.393173060 0.923592820 H9 H -0.438940310 0.399118610 1.184052600 H10 H 0.061383090 0.321620880 0.798738020 H11 H 0.204837440 0.461295380 0.782580880 H12 H -0.807960780 0.401817290 1.480540800 H13 H 0.245745400 0.238631120 0.669068480 H14 H 0.547663570 0.532772550 0.635165990 O1 O -0.831467140 0.392389600 1.681597680 O2 O 0.552523170 0.178057600 0.615772310 O3 O 0.949052150 0.564395540 0.571259630 N1 N -0.404919980 0.381425690 1.487841630 N2 N 0.580669640 0.228780730 0.728822120 N3 N 0.863126520 0.503908130 0.697073740 N4 N -0.650746380 0.395216940 1.457740900 N5 N 0.334841930 0.242571820 0.698722080 N6 N 0.617298770 0.517699370 0.666973640 #END data_T2_01712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.5842 _cell_length_b 10.1034 _cell_length_c 25.9319 _cell_angle_alpha 131.9328 _cell_angle_beta 118.9508 _cell_angle_gamma 94.1931 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126392460 0.576736350 0.833623310 C2 C 0.100556100 0.565034150 0.765915030 C3 C 0.100426100 0.720713540 0.777413170 C4 C 0.074671670 0.679771900 0.707605970 C5 C 0.038295620 0.690033830 0.614252250 C6 C -0.003481790 0.357440940 0.766094680 C7 C -0.091129550 0.338517970 0.777734660 C8 C -0.204408280 0.122936600 0.708075650 C9 C -0.402293570 -0.189090200 0.615007170 C10 C 0.250964650 0.568509380 0.869959250 C11 C 0.377287810 0.727106990 0.968931390 C12 C 0.478035050 0.689099980 0.986625350 C13 C 0.675156640 0.704808400 1.054774020 C14 C 0.080829620 0.226894160 0.688985320 C15 C 0.075765430 0.374684610 0.687217460 C16 C 0.049998500 0.333517380 0.617331710 C17 C 0.049823460 0.488979940 0.628725450 C18 C -0.028272850 0.167090050 0.687396490 C19 C -0.141557680 -0.048682110 0.617651460 C20 C -0.229257020 -0.067856110 0.629194770 C21 C 0.226173810 0.378158560 0.791261090 C22 C 0.326859670 0.339908760 0.808848990 C23 C 0.453186950 0.498308450 0.907745030 H1 H 0.145646690 0.724590100 0.894749510 H2 H 0.119585960 0.867729080 0.838199220 H3 H -0.071976680 0.485532780 0.838516060 H4 H 0.396432130 0.874120570 1.029707330 H5 H 0.079852590 0.942368950 0.741072200 H6 H -0.323498770 0.137529610 0.741769520 H7 H 0.662905750 0.955912160 1.144368540 H8 H 0.061571860 0.079042600 0.627855880 H9 H 0.030866370 0.186516370 0.556559960 H10 H -0.160696750 -0.195683910 0.556875140 H11 H 0.307711660 0.192904830 0.748067090 H12 H 0.007782280 0.388994160 0.512286270 H13 H -0.395568080 -0.415846370 0.512984530 H14 H 0.590834120 0.402534440 0.915582440 O1 O 0.025068940 0.748381770 0.584479550 O2 O -0.504695800 -0.308720850 0.585402460 O3 O 0.790884470 0.766183180 1.114187740 N1 N 0.067102460 0.797655570 0.696993980 N2 N -0.310199000 0.044819430 0.697637760 N3 N 0.612446320 0.810282680 1.074221030 N4 N 0.028287590 0.499623230 0.573776310 N5 N -0.349014560 -0.253213240 0.574419620 N6 N 0.573631170 0.512250090 0.951002970 #END data_T2_01713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.449 _cell_length_b 14.1522 _cell_length_c 17.1514 _cell_angle_alpha 90.0 _cell_angle_beta 44.12 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196359490 0.491959670 0.616429400 C2 C 0.201057650 0.443894890 0.530223390 C3 C 0.251139900 0.408716630 0.426659510 C4 C 0.246412550 0.367278300 0.360005720 C5 C 0.261621380 0.293547330 0.220856880 C6 C 0.169465930 0.588894800 0.639122040 C7 C 0.192981600 0.675673830 0.627132900 C8 C 0.161677890 0.756216050 0.652086830 C9 C 0.127837280 0.907596750 0.682015590 C10 C 0.151856390 0.435465630 0.724894550 C11 C 0.160572460 0.393202530 0.785000440 C12 C 0.114467970 0.344665180 0.882059750 C13 C 0.053312080 0.257813410 1.045061660 C14 C 0.098828330 0.480825690 0.682148550 C15 C 0.147990800 0.437836910 0.565981460 C16 C 0.143194920 0.396393800 0.499395920 C17 C 0.193222330 0.361206160 0.395846910 C18 C 0.116398770 0.582836880 0.674880210 C19 C 0.085035530 0.663350760 0.699869890 C20 C 0.108487590 0.750144150 0.687927920 C21 C 0.098789170 0.429407540 0.760652780 C22 C 0.052626990 0.380879740 0.857736990 C23 C 0.061277830 0.338593030 0.917900940 H1 H 0.237579730 0.496664500 0.588650980 H2 H 0.292121480 0.413390000 0.399053250 H3 H 0.233965290 0.680347970 0.599518270 H4 H 0.201558620 0.397877930 0.757376060 H5 H 0.329122540 0.318646990 0.205083410 H6 H 0.206640090 0.880809870 0.627286470 H7 H 0.138418530 0.285920520 0.959631490 H8 H 0.057609970 0.476119510 0.709919720 H9 H 0.102208710 0.391709480 0.527021580 H10 H 0.044051370 0.658667260 0.727487350 H11 H 0.011645140 0.376197940 0.885345050 H12 H 0.174849220 0.301035380 0.309037200 H13 H 0.052366060 0.863198830 0.731242790 H14 H -0.015855270 0.268310650 1.063586690 O1 O 0.284706830 0.254507060 0.134118140 O2 O 0.123830900 0.992869800 0.688666990 O3 O 0.034229390 0.211513610 1.125169750 N1 N 0.286782030 0.325985890 0.254420200 N2 N 0.172217530 0.851825990 0.649327510 N3 N 0.108399050 0.295403310 0.960215200 N4 N 0.203694610 0.316500710 0.310407100 N5 N 0.089130250 0.842340940 0.705313730 N6 N 0.025311670 0.285918000 1.016201640 #END data_T2_01714 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 12.6729 _cell_length_b 13.299 _cell_length_c 23.4458 _cell_angle_alpha 90.0 _cell_angle_beta 125.0254 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.537144200 0.661901430 0.088693440 C2 C 0.599223730 0.652104330 0.166865000 C3 C 0.600723310 0.565922180 0.200999020 C4 C 0.662508420 0.572333110 0.272698480 C5 C 0.750197850 0.543742100 0.388628920 C6 C 0.441593050 0.749157820 0.063336240 C7 C 0.310508460 0.744601120 0.010401950 C8 C 0.239687600 0.832658430 -0.004989680 C9 C 0.082658610 0.954746080 -0.049792860 C10 C 0.643982340 0.697109290 0.081568900 C11 C 0.683110380 0.648766320 0.043989640 C12 C 0.782549210 0.693021250 0.043961810 C13 C 0.939754860 0.734264780 0.027517540 C14 C 0.644409430 0.826659980 0.155507910 C15 C 0.657586860 0.741749700 0.203218720 C16 C 0.719441740 0.748272670 0.274947460 C17 C 0.721007300 0.662186850 0.309136740 C18 C 0.499956400 0.838803780 0.099690210 C19 C 0.429228210 0.926953440 0.084351290 C20 C 0.298186270 0.922512440 0.031448630 C21 C 0.702345930 0.786755230 0.117922930 C22 C 0.801829190 0.831117710 0.117938490 C23 C 0.841048020 0.782874800 0.080399950 H1 H 0.491811240 0.592268800 0.060457830 H2 H 0.555657190 0.496688270 0.172920170 H3 H 0.265439900 0.675365500 -0.017673390 H4 H 0.638038490 0.579528790 0.015918210 H5 H 0.651893590 0.430380820 0.313264480 H6 H 0.040762780 0.806658300 -0.088116510 H7 H 0.825445790 0.604795790 -0.017323250 H8 H 0.689742760 0.896290140 0.183747310 H9 H 0.764524690 0.817506180 0.303021590 H10 H 0.474308730 0.996185270 0.112428850 H11 H 0.846905970 0.900348070 0.146019720 H12 H 0.821564150 0.690993340 0.418950430 H13 H 0.210433140 1.067271850 0.017568150 H14 H 0.995114560 0.865409680 0.088361520 O1 O 0.782470680 0.503143100 0.442588370 O2 O -0.020205600 0.997361610 -0.084604500 O3 O 1.010431890 0.732221670 0.008385500 N1 N 0.681616910 0.502370260 0.321879090 N2 N 0.109970010 0.854331530 -0.053560250 N3 N 0.843919690 0.665529960 0.012640440 N4 N 0.772996900 0.642729010 0.378798540 N5 N 0.201349750 0.994690250 0.003359490 N6 N 0.935299830 0.805888720 0.069560260 #END data_T2_01715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.1992 _cell_length_b 8.6856 _cell_length_c 36.1954 _cell_angle_alpha 90.0 _cell_angle_beta 48.4523 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170325230 0.400548260 0.677887460 C2 C 0.261435590 0.376107730 0.639180770 C3 C 0.300547910 0.249808840 0.607853490 C4 C 0.384238650 0.249160190 0.575056560 C5 C 0.519240740 0.193083690 0.515172460 C6 C 0.149604420 0.423442690 0.727126140 C7 C 0.094667400 0.336939820 0.769765560 C8 C 0.084283140 0.376110270 0.810951790 C9 C 0.045660750 0.393533140 0.887604500 C10 C 0.154153360 0.555016270 0.665570590 C11 C 0.103067670 0.579134310 0.656431560 C12 C 0.096541220 0.728947440 0.645822710 C13 C 0.065042760 0.950569730 0.626880070 C14 C 0.249612170 0.624150640 0.675282060 C15 C 0.304575570 0.497770180 0.637763210 C16 C 0.388300540 0.497286280 0.604969920 C17 C 0.427478940 0.371105510 0.573635670 C18 C 0.192744690 0.545105780 0.725708610 C19 C 0.182421100 0.584419730 0.766881880 C20 C 0.127523550 0.498055600 0.809531000 C21 C 0.197293710 0.676679540 0.664152980 C22 C 0.190820800 0.826612730 0.653548000 C23 C 0.139781380 0.850892570 0.644401820 H1 H 0.136818820 0.306044790 0.678987650 H2 H 0.267226710 0.155858780 0.608947270 H3 H 0.061350680 0.242981910 0.770858410 H4 H 0.069755950 0.485167090 0.657523510 H5 H 0.430399940 0.043217540 0.530871750 H6 H -0.003169750 0.226739800 0.871835520 H7 H 0.014592380 0.736690080 0.633132370 H8 H 0.283123150 0.718648040 0.674180080 H9 H 0.421614570 0.591257740 0.603873820 H10 H 0.215739490 0.678383490 0.765784890 H11 H 0.224143950 0.920567460 0.652450380 H12 H 0.555814640 0.396908540 0.526750600 H13 H 0.122243390 0.580432990 0.867715020 H14 H 0.140005800 1.090381900 0.629012290 O1 O 0.581854030 0.128445600 0.482494740 O2 O 0.012381950 0.369502230 0.930329630 O3 O 0.035719990 1.039281480 0.616803120 N1 N 0.441036540 0.143715530 0.539468000 N2 N 0.035490110 0.315365480 0.858398680 N3 N 0.052085100 0.792370870 0.635135680 N4 N 0.508581320 0.334203980 0.537248470 N5 N 0.103035270 0.505853340 0.856179110 N6 N 0.119630300 0.982859150 0.632916010 #END data_T2_01716 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 31.8288 _cell_length_b 10.2547 _cell_length_c 13.6353 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109001250 0.861292520 0.495518980 C2 C 0.115176680 0.960939730 0.577746310 C3 C 0.119636500 1.095008950 0.565771020 C4 C 0.124957010 1.169374370 0.650194860 C5 C 0.134410180 1.332695920 0.763922110 C6 C 0.144511340 0.761850270 0.506548640 C7 C 0.173648190 0.728485110 0.434695520 C8 C 0.203647170 0.635369510 0.459227030 C9 C 0.258639390 0.489593630 0.462416620 C10 C 0.068350820 0.788410590 0.519541150 C11 C 0.033442610 0.777424440 0.458629730 C12 C -0.000619790 0.706704260 0.494108440 C13 C -0.063859370 0.602267670 0.517504790 C14 C 0.110523490 0.755019220 0.667019490 C15 C 0.116004890 0.903116100 0.671059840 C16 C 0.121321230 0.977388300 0.755583280 C17 C 0.125787130 1.111416380 0.743725350 C18 C 0.145339630 0.704026330 0.599862790 C19 C 0.175332950 0.610863470 0.624509850 C20 C 0.204477420 0.577411380 0.552757720 C21 C 0.069179060 0.730586680 0.612855390 C22 C 0.035127440 0.659803340 0.648442950 C23 C 0.000210300 0.648746330 0.587638710 H1 H 0.108358490 0.906210350 0.423039610 H2 H 0.118992650 1.139661080 0.493702440 H3 H 0.173006510 0.773144380 0.362629320 H4 H 0.032803590 0.822091770 0.386566150 H5 H 0.131122770 1.372423370 0.612849690 H6 H 0.244852070 0.600551560 0.336817360 H7 H -0.050394930 0.703734950 0.387261420 H8 H 0.111167380 0.710108940 0.739501440 H9 H 0.121956650 0.932725920 0.827648680 H10 H 0.175970520 0.566208040 0.696577590 H11 H 0.035767760 0.615155320 0.720513230 H12 H 0.133530540 1.204321720 0.884126440 H13 H 0.247259530 0.432447180 0.608093320 H14 H -0.047986780 0.535630760 0.658537500 O1 O 0.139401220 1.438890600 0.800900820 O2 O 0.288773850 0.425076750 0.438346960 O3 O -0.099014340 0.560616680 0.504607030 N1 N 0.130216050 1.302606120 0.664630750 N2 N 0.236600660 0.580621690 0.406438710 N3 N -0.039562470 0.677103110 0.453610670 N4 N 0.131512750 1.212071030 0.810732870 N5 N 0.237897570 0.490087100 0.552541080 N6 N -0.038265690 0.586568450 0.599713180 #END data_T2_01717 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.5798 _cell_length_b 14.8113 _cell_length_c 9.9605 _cell_angle_alpha 90.0 _cell_angle_beta 86.5059 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350327270 0.807965560 0.315381120 C2 C 0.315535990 0.850918560 0.361194540 C3 C 0.293656220 0.822922960 0.469489080 C4 C 0.263009170 0.871126880 0.494925140 C5 C 0.210268780 0.926812820 0.578034030 C6 C 0.347498830 0.782060640 0.167784970 C7 C 0.352496770 0.696146910 0.113410860 C8 C 0.348737130 0.686424980 -0.023858410 C9 C 0.345622920 0.635211450 -0.241020850 C10 C 0.377293290 0.883640970 0.316344290 C11 C 0.407335840 0.883155760 0.386928410 C12 C 0.428624940 0.958885020 0.374657250 C13 C 0.471739210 1.065381670 0.388195990 C14 C 0.334743250 0.943546510 0.167938730 C15 C 0.307056770 0.924688310 0.280970900 C16 C 0.276408290 0.972980470 0.306303680 C17 C 0.254510240 0.945068160 0.414515070 C18 C 0.339019510 0.855830780 0.087560740 C19 C 0.335248590 0.846206020 -0.049776080 C20 C 0.340238120 0.760366250 -0.104268890 C21 C 0.368813980 0.957411250 0.236120160 C22 C 0.390087760 1.033213910 0.223742140 C23 C 0.420126050 1.032826170 0.294247350 H1 H 0.356912310 0.750665290 0.377696010 H2 H 0.300208040 0.765954450 0.531449630 H3 H 0.359045920 0.639176750 0.175372870 H4 H 0.413881920 0.826183420 0.448891760 H5 H 0.233770850 0.815269630 0.666222970 H6 H 0.357691440 0.548309900 -0.083625860 H7 H 0.473143600 0.942134900 0.492442890 H8 H 0.328155940 1.000846510 0.105627370 H9 H 0.269862790 1.029958120 0.244350060 H10 H 0.328700490 0.903182050 -0.111728330 H11 H 0.383536640 1.090187630 0.161790530 H12 H 0.209120380 1.029729520 0.433000910 H13 H 0.333041740 0.762769910 -0.316849370 H14 H 0.448493510 1.156594100 0.259218300 O1 O 0.183490540 0.937148230 0.646132190 O2 O 0.346256170 0.586516830 -0.338747250 O3 O 0.497891830 1.103783140 0.417893470 N1 N 0.235910920 0.861732850 0.592520910 N2 N 0.351819550 0.612019850 -0.108873860 N3 N 0.459816730 0.980383970 0.429936170 N4 N 0.222634920 0.977235100 0.466913920 N5 N 0.338543330 0.727521960 -0.234480860 N6 N 0.446540560 1.095886360 0.304329280 #END data_T2_01718 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 11.6103 _cell_length_b 23.442 _cell_length_c 23.6259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.898097410 0.676272070 0.094997480 C2 C 0.803978450 0.630611580 0.095432080 C3 C 0.691238620 0.637629190 0.076664400 C4 C 0.618398920 0.590676270 0.080613860 C5 C 0.466530540 0.527584840 0.077995350 C6 C 0.940589460 0.681332470 0.156078110 C7 C 0.942732730 0.731008630 0.188321630 C8 C 0.984813700 0.726723290 0.243290190 C9 C 1.045046350 0.742377100 0.334822460 C10 C 0.998313120 0.651208430 0.061112400 C11 C 1.048960550 0.675543170 0.013491650 C12 C 1.139549130 0.645908320 -0.011425890 C13 C 1.289302210 0.614775510 -0.067332340 C14 C 0.969137660 0.580252710 0.135411500 C15 C 0.842631730 0.578367390 0.117421380 C16 C 0.769864260 0.531357470 0.121393540 C17 C 0.657142040 0.538310590 0.102654250 C18 C 0.979242900 0.629087940 0.178067610 C19 C 1.021358980 0.624735750 0.233051220 C20 C 1.023556770 0.674357540 0.265330790 C21 C 1.036966580 0.598963830 0.083101840 C22 C 1.127586380 0.569270930 0.058221110 C23 C 1.178292240 0.593542760 0.010614420 H1 H 0.868070010 0.716851800 0.077917640 H2 H 0.661395420 0.677977610 0.059677530 H3 H 0.912881260 0.771356280 0.171336460 H4 H 1.019099520 0.715890050 -0.003491360 H5 H 0.449814700 0.612032730 0.049175450 H6 H 0.979458400 0.808676690 0.284299100 H7 H 1.203048470 0.691851230 -0.083876700 H8 H 0.999157500 0.539671790 0.152491730 H9 H 0.799724910 0.491008430 0.138371580 H10 H 1.051211530 0.584385960 0.250030950 H11 H 1.157429810 0.528920450 0.075203220 H12 H 0.562185310 0.460150840 0.113101630 H13 H 1.091831660 0.656795170 0.348225260 H14 H 1.315420810 0.539969830 -0.019949730 O1 O 0.371966320 0.507202620 0.070463480 O2 O 1.067631230 0.765482650 0.379280360 O3 O 1.361289930 0.612036840 -0.104297150 N1 N 0.503379040 0.582946660 0.066120770 N2 N 0.998784840 0.766883000 0.286055010 N3 N 1.207950090 0.657615590 -0.058318900 N4 N 0.563898970 0.501147280 0.100549610 N5 N 1.059304120 0.685083530 0.320484030 N6 N 1.268469550 0.575816000 -0.023890000 #END data_T2_01719 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 31.5852 _cell_length_b 12.1482 _cell_length_c 13.7006 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639119070 0.876641710 0.615748940 C2 C 0.614585100 0.787970740 0.560206610 C3 C 0.604559710 0.683526640 0.594969960 C4 C 0.581918310 0.614572940 0.532938680 C5 C 0.545645720 0.471800770 0.460704500 C6 C 0.676924380 0.906995300 0.551363700 C7 C 0.719331690 0.902643030 0.578684400 C8 C 0.749132790 0.933815470 0.509211650 C9 C 0.809641570 0.975841070 0.423252200 C10 C 0.610494510 0.978182100 0.617918690 C11 C 0.597030820 1.033658330 0.701202500 C12 C 0.570944830 1.124666310 0.687707080 C13 C 0.528306930 1.277119590 0.705058550 C14 C 0.616673960 0.939834370 0.443541270 C15 C 0.602372700 0.822354150 0.466508290 C16 C 0.579718030 0.753466780 0.404375070 C17 C 0.569677490 0.649036240 0.439022540 C18 C 0.664711940 0.941378800 0.457664710 C19 C 0.694489700 0.972583710 0.388087470 C20 C 0.736892060 0.968278700 0.415295200 C21 C 0.598282010 1.012565650 0.524219690 C22 C 0.572189060 1.103598630 0.510606580 C23 C 0.558704030 1.159129620 0.593791190 H1 H 0.648604700 0.849931080 0.688527610 H2 H 0.613989150 0.656981410 0.667338270 H3 H 0.728761480 0.876089660 0.651050110 H4 H 0.606461200 1.007095520 0.773565170 H5 H 0.570346910 0.458701760 0.602728320 H6 H 0.812035350 0.920162750 0.568444130 H7 H 0.554468050 1.195958970 0.826434390 H8 H 0.607187770 0.966537770 0.370760900 H9 H 0.570283800 0.780030090 0.332015280 H10 H 0.685055850 0.999139060 0.315725150 H11 H 0.562755970 1.130144910 0.438241030 H12 H 0.534843540 0.558659190 0.330333040 H13 H 0.776532220 1.020122680 0.296049250 H14 H 0.518965430 1.295917910 0.554038800 O1 O 0.528994580 0.383441510 0.446746230 O2 O 0.846435900 0.989552720 0.401720060 O3 O 0.508134710 1.351781870 0.740572810 N1 N 0.567018880 0.507589440 0.543965310 N2 N 0.793091250 0.939218430 0.511891590 N3 N 0.552178680 1.197213240 0.753209170 N4 N 0.547897730 0.561423980 0.397260800 N5 N 0.773970150 0.993052300 0.365186760 N6 N 0.533057440 1.251047300 0.606504320 #END data_T2_01720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5521 _cell_length_b 16.3944 _cell_length_c 21.8389 _cell_angle_alpha 90.0 _cell_angle_beta 103.5443 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219112710 1.173394880 0.211003680 C2 C 0.122264440 1.191284020 0.167789590 C3 C 0.076284310 1.266332870 0.160793890 C4 C -0.011836160 1.270099610 0.118912770 C5 C -0.156088210 1.308172300 0.056855490 C6 C 0.203999150 1.103539110 0.254036200 C7 C 0.226750230 1.104792390 0.319580770 C8 C 0.207385410 1.034743990 0.350253680 C9 C 0.190036300 0.936589160 0.422094100 C10 C 0.279836300 1.138621730 0.168736820 C11 C 0.366334330 1.169393750 0.162538550 C12 C 0.410727090 1.128876240 0.121447790 C13 C 0.511045170 1.085225960 0.060839090 C14 C 0.144173540 1.046552250 0.148938230 C15 C 0.081490140 1.122268750 0.134019750 C16 C -0.006656270 1.125946710 0.092101460 C17 C -0.052705280 1.200923930 0.085064370 C18 C 0.163224470 1.034523390 0.220266180 C19 C 0.143808620 0.964404850 0.250887540 C20 C 0.166516050 0.965568100 0.316405340 C21 C 0.239061620 1.069606020 0.134966690 C22 C 0.283393160 1.029006930 0.093845830 C23 C 0.369858130 1.059700680 0.087599450 H1 H 0.250781000 1.227003300 0.237233700 H2 H 0.107782960 1.319633130 0.186871920 H3 H 0.258242080 1.158094750 0.345658990 H4 H 0.397818310 1.222698460 0.188617230 H5 H -0.068280430 1.391743730 0.116344950 H6 H 0.248606500 1.051555620 0.450721660 H7 H 0.542471420 1.187644240 0.119984660 H8 H 0.112499440 0.992946440 0.122707230 H9 H -0.038138790 1.072645150 0.066017720 H10 H 0.112319450 0.911105320 0.224804040 H11 H 0.251896280 0.975709390 0.067763000 H12 H -0.186817800 1.191105990 0.018170770 H13 H 0.130071040 0.850916860 0.352547840 H14 H 0.423934950 0.987005290 0.021811450 O1 O -0.224464230 1.348297820 0.031931350 O2 O 0.191756280 0.901479820 0.471112820 O3 O 0.577720530 1.080229630 0.036706610 N1 N -0.075642380 1.333728880 0.100974760 N2 N 0.220756540 1.015525760 0.413746010 N3 N 0.495646120 1.142805300 0.104396100 N4 N -0.139483160 1.225670870 0.048100820 N5 N 0.156915170 0.907467850 0.360872120 N6 N 0.431804840 1.034747360 0.051522020 #END data_T2_01721 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 24.4972 _cell_length_b 24.4972 _cell_length_c 14.6652 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.460227300 -0.063659150 0.191638990 C2 C 0.521491950 -0.051860230 0.187359910 C3 C 0.553639380 -0.052454780 0.109117900 C4 C 0.608811680 -0.040537360 0.119553890 C5 C 0.700591440 -0.024016120 0.100098090 C6 C 0.453219340 -0.110384800 0.259837080 C7 C 0.427951900 -0.160206690 0.242549600 C8 C 0.425692000 -0.197523250 0.313957140 C9 C 0.411473080 -0.271858830 0.407025470 C10 C 0.433966910 -0.013497780 0.235625160 C11 C 0.392527530 0.018159820 0.197963060 C12 C 0.374095420 0.062344500 0.248986600 C13 C 0.330031720 0.138428580 0.304432330 C14 C 0.501171690 -0.041391420 0.349431360 C15 C 0.543769740 -0.039744320 0.273214970 C16 C 0.598955490 -0.027809390 0.283758420 C17 C 0.631141270 -0.028393260 0.205608530 C18 C 0.475497300 -0.098268880 0.345692690 C19 C 0.473268590 -0.135561010 0.417191870 C20 C 0.448021680 -0.185379280 0.400011970 C21 C 0.456244900 -0.001381760 0.321480780 C22 C 0.437843930 0.042805230 0.372604420 C23 C 0.396424920 0.074488620 0.335041060 H1 H 0.442924920 -0.073070370 0.124950540 H2 H 0.536430190 -0.061807440 0.042812320 H3 H 0.410746430 -0.169561220 0.176242060 H4 H 0.375326300 0.008802900 0.131653320 H5 H 0.649627840 -0.044035540 -0.010296990 H6 H 0.384934260 -0.270933750 0.270698360 H7 H 0.310387200 0.104687040 0.176764460 H8 H 0.518477550 -0.031980750 0.416117510 H9 H 0.616157260 -0.018447490 0.350065740 H10 H 0.490473990 -0.126200970 0.483497290 H11 H 0.455053430 0.052162730 0.438907980 H12 H 0.714392890 -0.008812720 0.239296570 H13 H 0.449698160 -0.235710800 0.520292850 H14 H 0.375151470 0.139909170 0.426359080 O1 O 0.745109680 -0.018245560 0.065592890 O2 O 0.397446420 -0.316258540 0.434664910 O3 O 0.299539510 0.177097180 0.311283480 N1 N 0.651558820 -0.037590980 0.057370650 N2 N 0.403975160 -0.249831520 0.320206060 N3 N 0.334233510 0.101506600 0.232354530 N4 N 0.686439390 -0.018620880 0.191794900 N5 N 0.438856050 -0.230861610 0.454630230 N6 N 0.369114380 0.120476710 0.366778810 #END data_T2_01722 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 29.6514 _cell_length_b 7.1898 _cell_length_c 52.8327 _cell_angle_alpha 90.0 _cell_angle_beta 157.0141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264202770 0.295672110 0.834203030 C2 C 0.367339520 0.322938100 0.869782270 C3 C 0.446990350 0.187054260 0.904060430 C4 C 0.535055150 0.239845110 0.933152360 C5 C 0.693935970 0.254907980 0.989123210 C6 C 0.278079090 0.439234800 0.862523680 C7 C 0.282673810 0.401162540 0.890706380 C8 C 0.295652380 0.551789650 0.913693790 C9 C 0.315943140 0.747405730 0.958388930 C10 C 0.157380210 0.354410890 0.763968070 C11 C 0.060508360 0.244989800 0.709283710 C12 C -0.027998230 0.324243700 0.649385440 C13 C -0.195004030 0.388131070 0.541108130 C14 C 0.279123010 0.631379770 0.824951850 C15 C 0.375457410 0.505597050 0.864748590 C16 C 0.463503500 0.558606790 0.893821360 C17 C 0.543191920 0.422928660 0.928106960 C18 C 0.286197220 0.621894960 0.857490080 C19 C 0.299187330 0.772718860 0.880467290 C20 C 0.303789420 0.734873710 0.908648570 C21 C 0.165498260 0.537071090 0.758934380 C22 C 0.077021840 0.616544180 0.699044760 C23 C -0.019861570 0.507326850 0.644340010 H1 H 0.257900950 0.153791920 0.838114570 H2 H 0.440709120 0.045983620 0.907940850 H3 H 0.276401700 0.260090820 0.894591520 H4 H 0.054246870 0.103916930 0.713174420 H5 H 0.646452490 0.007026760 0.982957330 H6 H 0.300386980 0.457911060 0.954813810 H7 H -0.167362120 0.128982610 0.572801380 H8 H 0.285432330 0.773257700 0.821043690 H9 H 0.469761900 0.699673900 0.889926870 H10 H 0.305454660 0.913784940 0.876577420 H11 H 0.083299580 0.757609730 0.695160470 H12 H 0.670052780 0.538043900 0.968323800 H13 H 0.323984780 0.988929320 0.940179190 H14 H -0.143762890 0.660001560 0.558167760 O1 O 0.779428330 0.212673840 1.021425130 O2 O 0.324880090 0.804882610 0.984453260 O3 O -0.289467950 0.372848860 0.482707740 N1 N 0.626906800 0.141878660 0.970136360 N2 N 0.303218830 0.563627330 0.943819830 N3 N -0.134319840 0.255973990 0.586491710 N4 N 0.639617020 0.427869870 0.962255020 N5 N 0.315929830 0.849618630 0.935938900 N6 N -0.121609070 0.541965430 0.578610600 #END data_T2_01723 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 60.7395 _cell_length_b 19.8268 _cell_length_c 7.6549 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.562629620 0.288098310 0.316272320 C2 C 0.560462960 0.214669720 0.257401950 C3 C 0.561645100 0.158192010 0.364963970 C4 C 0.559251480 0.095438260 0.285911890 C5 C 0.556399580 -0.017646120 0.221483600 C6 C 0.581431520 0.318301510 0.208773740 C7 C 0.600251580 0.348976530 0.275436120 C8 C 0.615497930 0.373400580 0.155473110 C9 C 0.645198480 0.421211390 0.015548790 C10 C 0.541638530 0.323709950 0.255585650 C11 C 0.526994460 0.358908280 0.361619330 C12 C 0.508767860 0.387851150 0.281040980 C13 C 0.476690500 0.443998250 0.213805430 C14 C 0.556264270 0.276960220 -0.015759790 C15 C 0.556999560 0.208609610 0.076742920 C16 C 0.554600050 0.145864730 -0.002520500 C17 C 0.555779990 0.089364010 0.104832890 C18 C 0.577968120 0.312241300 0.028113530 C19 C 0.593206470 0.336648970 -0.092052180 C20 C 0.612026510 0.367326300 -0.025606350 C21 C 0.538175100 0.317649700 0.074925360 C22 C 0.519949430 0.346580840 -0.005866980 C23 C 0.505296390 0.381776960 0.099962370 H1 H 0.565319990 0.292803240 0.456598240 H2 H 0.564317920 0.162876520 0.504489930 H3 H 0.602925300 0.353656470 0.414962020 H4 H 0.529669310 0.363583010 0.501145180 H5 H 0.561691000 0.016527730 0.478066940 H6 H 0.642985440 0.418309010 0.289533280 H7 H 0.488715790 0.439153180 0.471041440 H8 H 0.553574270 0.272250760 -0.156085120 H9 H 0.551923220 0.141188200 -0.142043410 H10 H 0.590530510 0.331967990 -0.231575160 H11 H 0.517274660 0.341894940 -0.145390410 H12 H 0.551622350 -0.001090200 -0.047136180 H13 H 0.632916680 0.400692640 -0.235670360 H14 H 0.478647380 0.421536490 -0.054162660 O1 O 0.555783150 -0.078417830 0.235903000 O2 O 0.662556670 0.449302450 -0.011723720 O3 O 0.459932830 0.476671580 0.226678620 N1 N 0.559546300 0.030223640 0.352683390 N2 N 0.635589510 0.406035530 0.176331520 N3 N 0.491292360 0.425550640 0.346102510 N4 N 0.554123560 0.020735220 0.069823470 N5 N 0.630166860 0.396546740 -0.106528570 N6 N 0.485869640 0.416061880 0.063242230 #END data_T2_01724 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 12.2279 _cell_length_b 7.1674 _cell_length_c 42.3197 _cell_angle_alpha 90.0 _cell_angle_beta 48.3872 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106553020 0.904875400 0.320268760 C2 C -0.028762140 0.885176610 0.325236210 C3 C -0.094824970 1.027631220 0.320714790 C4 C -0.217595630 0.981142230 0.326517500 C5 C -0.419450020 0.977846490 0.332728470 C6 C 0.061360450 0.835696440 0.361711800 C7 C 0.071075640 0.936545660 0.387872780 C8 C 0.024115190 0.848431010 0.424361230 C9 C -0.037808430 0.768308920 0.487198090 C10 C 0.218118950 0.763834810 0.286409340 C11 C 0.359620330 0.804271000 0.249245120 C12 C 0.444472010 0.655733790 0.222391750 C13 C 0.625815770 0.464097650 0.168324590 C14 C 0.005715040 0.568672130 0.338630690 C15 C -0.083627930 0.702247940 0.335226930 C16 C -0.206429600 0.655530110 0.341037270 C17 C -0.272588970 0.797788290 0.336531430 C18 C 0.006494110 0.652766700 0.371702650 C19 C -0.040530370 0.564440720 0.408195460 C20 C -0.030878570 0.665076810 0.434375310 C21 C 0.163252670 0.580904890 0.296400140 C22 C 0.248014830 0.432168190 0.269567780 C23 C 0.389478890 0.472380190 0.232405630 H1 H 0.149165360 1.046966110 0.312508930 H2 H -0.052437410 1.168901770 0.312994990 H3 H 0.113452450 1.077821470 0.380154820 H4 H 0.401984590 0.945553100 0.241529410 H5 H -0.299509730 1.223375700 0.317928350 H6 H 0.049898400 1.031536670 0.459343290 H7 H 0.657420550 0.753043980 0.167414010 H8 H -0.036905990 0.426585740 0.346391340 H9 H -0.248789320 0.514246220 0.348749250 H10 H -0.082900640 0.423162010 0.415909280 H11 H 0.205632160 0.290895380 0.277283980 H12 H -0.459013310 0.691574480 0.346972910 H13 H -0.109602350 0.499733740 0.488387640 H14 H 0.497917960 0.221241770 0.196459040 O1 O -0.515735920 1.026653260 0.333393250 O2 O -0.056794870 0.774676980 0.519129670 O3 O 0.741135140 0.408901080 0.135698480 N1 N -0.308162750 1.086414640 0.324431490 N2 N 0.018648840 0.906980600 0.456712230 N3 N 0.586928650 0.646475770 0.183653640 N4 N -0.394066690 0.800001020 0.340074030 N5 N -0.067256050 0.620567290 0.472354950 N6 N 0.501023980 0.360062060 0.199296260 #END data_T2_01725 loop_ _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 18.3057 _cell_length_b 21.8339 _cell_length_c 14.3659 _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 0.394516010 0.738341980 0.356798540 C2 C 0.469065700 0.764897930 0.382969300 C3 C 0.514845330 0.798218910 0.324505320 C4 C 0.580723230 0.818503840 0.361661350 C5 C 0.693544790 0.861624440 0.388482610 C6 C 0.398920430 0.669638570 0.376883610 C7 C 0.385713950 0.622838860 0.313296890 C8 C 0.392584950 0.562987090 0.345334010 C9 C 0.396497880 0.458217530 0.362710390 C10 C 0.339987530 0.764631410 0.426896000 C11 C 0.277244890 0.797726950 0.405363250 C12 C 0.234571940 0.817794050 0.479463480 C13 C 0.147049720 0.860524890 0.574471530 C14 C 0.430244030 0.715143780 0.526938140 C15 C 0.488505210 0.752275750 0.475542480 C16 C 0.554388060 0.772543780 0.512811430 C17 C 0.600207960 0.805852360 0.454449740 C18 C 0.418360150 0.657016230 0.469457320 C19 C 0.425257220 0.597163520 0.501604970 C20 C 0.412069820 0.550335420 0.438122500 C21 C 0.359427240 0.752009160 0.519469810 C22 C 0.316787960 0.772051610 0.593670220 C23 C 0.254056560 0.805142590 0.572251700 H1 H 0.379418870 0.748146710 0.284892340 H2 H 0.499825330 0.807970210 0.253013510 H3 H 0.370699500 0.632589890 0.241803120 H4 H 0.262236880 0.807477470 0.333867050 H5 H 0.641528840 0.868575180 0.258432130 H6 H 0.369574220 0.499255410 0.234840120 H7 H 0.141220020 0.867576510 0.428705090 H8 H 0.445345960 0.705340130 0.598843040 H9 H 0.569395060 0.762798900 0.584309680 H10 H 0.440269660 0.587418360 0.573101270 H11 H 0.331806680 0.762305620 0.665164200 H12 H 0.698042670 0.831880670 0.527556320 H13 H 0.426086470 0.462560440 0.503964870 H14 H 0.197733060 0.830880810 0.697829420 O1 O 0.750468450 0.888930450 0.377673940 O2 O 0.393265470 0.403853620 0.346690550 O3 O 0.093344010 0.887624680 0.601318610 N1 N 0.637928810 0.852133630 0.323684020 N2 N 0.383556640 0.506677010 0.301612970 N3 N 0.169946510 0.851180840 0.482949250 N4 N 0.668365450 0.832371000 0.468626970 N5 N 0.413993750 0.486914290 0.446555790 N6 N 0.200383540 0.831418280 0.627892290 #END data_T2_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 12.4516 _cell_length_b 23.0768 _cell_length_c 23.3315 _cell_angle_alpha 90.0 _cell_angle_beta 148.7176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142855570 0.944412500 0.911772120 C2 C -0.030423820 0.986066580 0.815556310 C3 C -0.014157730 1.046075360 0.819084210 C4 C -0.190358730 1.076412290 0.722264230 C5 C -0.431544960 1.145361840 0.587386510 C6 C 0.061042750 0.909927200 0.925654960 C7 C 0.154222320 0.905904450 1.021779680 C8 C 0.054961030 0.872190490 1.017577290 C9 C -0.044211720 0.822928210 1.053630840 C10 C 0.163812590 0.901123830 0.872019690 C11 C 0.343381890 0.889716560 0.923019870 C12 C 0.330526990 0.848620780 0.873677480 C13 C 0.390820860 0.785737180 0.826417190 C14 C -0.199541170 0.891597450 0.733247140 C15 C -0.216722030 0.957329740 0.718420770 C16 C -0.393113350 0.987620970 0.621497450 C17 C -0.377090060 1.047608680 0.624902830 C18 C -0.125256790 0.881190220 0.828518820 C19 C -0.224737470 0.847449560 0.824190740 C20 C -0.131770880 0.843386860 0.920215750 C21 C -0.022487030 0.872386850 0.774883410 C22 C -0.035575820 0.831261970 0.725432120 C23 C 0.143796170 0.819817200 0.776316300 H1 H 0.287557930 0.966735350 0.987220010 H2 H 0.129732520 1.068265610 0.894103170 H3 H 0.298104150 0.928098280 1.096796450 H4 H 0.487254070 0.911914490 0.998034330 H5 H -0.126674540 1.167921150 0.748447830 H6 H 0.227941330 0.872727590 1.175298790 H7 H 0.626191160 0.838692120 0.967270400 H8 H -0.344250590 0.869278090 0.657796280 H9 H -0.536983080 0.965424190 0.546478780 H10 H -0.368615430 0.825256270 0.749169940 H11 H -0.179463460 0.809072520 0.650409210 H12 H -0.668272040 1.084379030 0.466059890 H13 H -0.313654070 0.789184220 0.892911780 H14 H 0.084594370 0.755149010 0.684883600 O1 O -0.513176330 1.191391170 0.539785520 O2 O -0.047399080 0.803668340 1.100429410 O3 O 0.475666920 0.758971260 0.827190500 N1 N -0.227767280 1.135194450 0.697205680 N2 N 0.103919620 0.859081270 1.096471510 N3 N 0.476450650 0.827232070 0.901905010 N4 N -0.519456550 1.090200880 0.545119360 N5 N -0.187770480 0.814087970 0.944384980 N6 N 0.184760490 0.782238670 0.749818270 #END data_T2_01727 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 16.4301 _cell_length_b 16.4301 _cell_length_c 16.4301 _cell_angle_alpha 90.2051 _cell_angle_beta 90.2051 _cell_angle_gamma 90.2051 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532609150 0.707756560 0.010765580 C2 C 0.574967990 0.781841920 -0.026337480 C3 C 0.656761450 0.802345950 -0.017194310 C4 C 0.683711830 0.872510420 -0.056009660 C5 C 0.757396670 0.980338150 -0.106696000 C6 C 0.461621680 0.740962810 0.060724860 C7 C 0.448089270 0.727095120 0.143097600 C8 C 0.379688150 0.762873020 0.177522930 C9 C 0.277397640 0.807228450 0.261998440 C10 C 0.494493870 0.660860350 -0.060453720 C11 C 0.508627650 0.579649760 -0.079992450 C12 C 0.467905700 0.548071030 -0.147506290 C13 C 0.416703150 0.468115610 -0.251171480 C14 C 0.435008060 0.796085510 -0.074567630 C15 C 0.521863030 0.829901660 -0.072767360 C16 C 0.548739070 0.900106020 -0.111638920 C17 C 0.630483450 0.920681880 -0.102547530 C18 C 0.408516390 0.789022960 0.014294760 C19 C 0.340065880 0.824856320 0.048651950 C20 C 0.326459630 0.811044740 0.130985160 C21 C 0.441388600 0.708920480 -0.106883960 C22 C 0.400604760 0.677410470 -0.174437410 C23 C 0.414677410 0.596242360 -0.194044080 H1 H 0.573859900 0.670428580 0.046829720 H2 H 0.697772940 0.765221920 0.018658700 H3 H 0.489104020 0.689976370 0.178952370 H4 H 0.549646060 0.542537160 -0.044135340 H5 H 0.811470780 0.891177490 -0.032887690 H6 H 0.372026090 0.732688080 0.304650780 H7 H 0.499576250 0.422242660 -0.165161940 H8 H 0.393761070 0.833417710 -0.110631660 H9 H 0.507724200 0.937216190 -0.147502520 H10 H 0.299054170 0.861971670 0.012790120 H11 H 0.359596330 0.714531940 -0.210296690 H12 H 0.657086830 1.030894650 -0.167866480 H13 H 0.217640740 0.872403900 0.169671990 H14 H 0.345190810 0.561959420 -0.300139760 O1 O 0.812785110 1.026583160 -0.121837010 O2 O 0.235598330 0.818409720 0.321494780 O3 O 0.403135460 0.410664910 -0.295577490 N1 N 0.759666680 0.909893440 -0.059610010 N2 N 0.348622590 0.761654430 0.256121520 N3 N 0.467910990 0.471262810 -0.183316910 N4 N 0.676519670 0.985141090 -0.132305930 N5 N 0.265475780 0.836902590 0.183425770 N6 N 0.384764140 0.546510890 -0.256012920 #END data_T2_01728 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 13.2089 _cell_length_b 13.6725 _cell_length_c 18.2158 _cell_angle_alpha 90.0 _cell_angle_beta 63.6447 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.780760650 0.341918550 0.147403710 C2 C 0.721513820 0.272165960 0.219662530 C3 C 0.614791370 0.285502830 0.284493270 C4 C 0.575645520 0.213277500 0.344496050 C5 C 0.473897740 0.117341760 0.457359780 C6 C 0.893870460 0.368031170 0.146578450 C7 C 0.932105640 0.461997670 0.149953250 C8 C 1.037953510 0.470417080 0.148476870 C9 C 1.203795100 0.523312290 0.147868110 C10 C 0.809134360 0.281452390 0.070062760 C11 C 0.776080740 0.302597770 0.009117770 C12 C 0.810613560 0.238174940 -0.056689210 C13 C 0.844831350 0.156629860 -0.176023160 C14 C 0.901021610 0.189689650 0.138777510 C15 C 0.786948050 0.189338090 0.214968830 C16 C 0.747893110 0.117019830 0.274945890 C17 C 0.641231820 0.130257020 0.339791450 C18 C 0.959305140 0.285202810 0.141884850 C19 C 1.065208610 0.293512810 0.140405910 C20 C 1.103540070 0.387396570 0.143772420 C21 C 0.874568970 0.198623890 0.065369120 C22 C 0.909183140 0.134114000 -0.000429490 C23 C 0.876199730 0.155154640 -0.061393850 H1 H 0.729932770 0.406253860 0.151052180 H2 H 0.564256460 0.349469060 0.288110220 H3 H 0.881567310 0.525963730 0.153576660 H4 H 0.725538700 0.366563960 0.012748700 H5 H 0.409794340 0.250282600 0.437625720 H6 H 1.078021820 0.621949960 0.154276730 H7 H 0.749368660 0.286242600 -0.142228460 H8 H 0.951844860 0.125353000 0.135134490 H9 H 0.798428410 0.053048400 0.271313320 H10 H 1.115740590 0.229541260 0.136779670 H11 H 0.959712010 0.070142740 -0.004048390 H12 H 0.600021310 0.009489290 0.423980720 H13 H 1.268250570 0.381157070 0.140629880 H14 H 0.939597880 0.045450280 -0.155874360 O1 O 0.399599750 0.087286030 0.520985730 O2 O 1.277277910 0.575446760 0.148815550 O3 O 0.845601620 0.134511710 -0.240617090 N1 N 0.475391730 0.203507810 0.415879500 N2 N 1.100435540 0.551159490 0.150850800 N3 N 0.793049540 0.237162130 -0.126506890 N4 N 0.577842820 0.073823160 0.408530500 N5 N 1.202886460 0.421474810 0.143502350 N6 N 0.895500430 0.107477190 -0.133855490 #END data_T2_01729 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 20.2846 _cell_length_b 7.2516 _cell_length_c 25.0878 _cell_angle_alpha 90.0 _cell_angle_beta 38.8052 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701619780 0.621839420 0.249963110 C2 C 0.801661880 0.725170760 0.202928590 C3 C 0.883388920 0.654890080 0.182255700 C4 C 0.968002930 0.771350050 0.139121430 C5 C 1.122903460 0.904774070 0.069332360 C6 C 0.609562840 0.739226210 0.327734060 C7 C 0.529728720 0.680775670 0.412033570 C8 C 0.452742130 0.809064080 0.473891190 C9 C 0.309402420 0.964303670 0.597861710 C10 C 0.697128920 0.628308600 0.191890660 C11 C 0.690968110 0.476592730 0.161939360 C12 C 0.687682110 0.511591920 0.109513380 C13 C 0.680369810 0.494658390 0.022559280 C14 C 0.706725270 0.954073420 0.210001900 C15 C 0.804439630 0.905939520 0.181185680 C16 C 0.889039480 1.022597920 0.138027630 C17 C 0.970787210 0.952539050 0.117327910 C18 C 0.612340600 0.919996240 0.305991110 C19 C 0.535379540 1.048487430 0.367804960 C20 C 0.455526290 0.990253670 0.452097850 C21 C 0.699906800 0.809078680 0.170147550 C22 C 0.696618720 0.844302530 0.117711200 C23 C 0.690466350 0.692780490 0.087719890 H1 H 0.699464830 0.481429950 0.266851260 H2 H 0.881242580 0.515273610 0.199043130 H3 H 0.527586500 0.541163580 0.428821850 H4 H 0.688830370 0.336985720 0.178728950 H5 H 1.083483750 0.632140640 0.114510930 H6 H 0.338715900 0.686634270 0.598379900 H7 H 0.678361520 0.256679930 0.071679810 H8 H 0.708885590 1.094485750 0.193112720 H9 H 0.891184440 1.162200090 0.121230230 H10 H 0.537528490 1.188093900 0.351008440 H11 H 0.698771560 0.983914410 0.100916340 H12 H 1.091559420 1.157663000 0.051300870 H13 H 0.346789630 1.212155970 0.535170270 H14 H 0.686434870 0.782202850 0.008471220 O1 O 1.207675970 0.928425920 0.036809870 O2 O 0.229466070 0.999993260 0.672338600 O3 O 0.675581600 0.435277340 -0.019454220 N1 N 1.060576540 0.746468600 0.109425650 N2 N 0.363939370 0.797449210 0.562030880 N3 N 0.681604010 0.395280640 0.069387620 N4 N 1.064925800 1.029500330 0.075382410 N5 N 0.368288890 1.080481480 0.527987750 N6 N 0.685953660 0.678312970 0.035344260 #END data_T2_01730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7475 _cell_length_b 10.0494 _cell_length_c 28.3301 _cell_angle_alpha 90.0 _cell_angle_beta 125.0832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362543800 0.927484160 0.692845290 C2 C 0.284746330 0.881352270 0.662824210 C3 C 0.260080220 0.789156940 0.684322230 C4 C 0.186973390 0.760425390 0.650286120 C5 C 0.073194300 0.679663900 0.611708820 C6 C 0.382555930 0.899376280 0.650669070 C7 C 0.440148670 0.822322530 0.661940630 C8 C 0.449321700 0.808751150 0.617677680 C9 C 0.487396650 0.755984750 0.560231550 C10 C 0.361405360 1.078987870 0.697481850 C11 C 0.401190860 1.152953470 0.748117630 C12 C 0.392547730 1.290434600 0.743229120 C13 C 0.397737900 1.516448290 0.758452110 C14 C 0.276377570 1.040445370 0.594044380 C15 C 0.237863280 0.942814770 0.609066560 C16 C 0.164713730 0.914179640 0.574971990 C17 C 0.139981320 0.822030790 0.596403520 C18 C 0.335672570 0.960838970 0.596911040 C19 C 0.344781050 0.947346420 0.552589240 C20 C 0.402329560 0.870356380 0.563794880 C21 C 0.314521930 1.140450750 0.643723820 C22 C 0.305823860 1.277976490 0.638766800 C23 C 0.345555800 1.352039990 0.689346630 H1 H 0.398958180 0.879740460 0.734600700 H2 H 0.296290550 0.741702060 0.725842520 H3 H 0.476355860 0.774858900 0.703459340 H4 H 0.437394570 1.105479400 0.789634470 H5 H 0.162151750 0.616038920 0.692531830 H6 H 0.541359320 0.685922380 0.645406380 H7 H 0.459262250 1.382111260 0.826875850 H8 H 0.239959750 1.088182720 0.552288030 H9 H 0.128507310 0.961660460 0.533457300 H10 H 0.308571570 0.994818630 0.511072980 H11 H 0.269611130 1.325438380 0.597248560 H12 H 0.025855450 0.794719480 0.536250180 H13 H 0.405064160 0.864605110 0.489124940 H14 H 0.322967030 1.560792180 0.670593940 O1 O 0.023336950 0.618054790 0.605283070 O2 O 0.521405900 0.709855660 0.543389240 O3 O 0.413569640 1.624248520 0.781737550 N1 N 0.145275940 0.675276620 0.658355590 N2 N 0.499975240 0.740628800 0.614272230 N3 N 0.423200220 1.391833110 0.784013140 N4 N 0.071870580 0.771509290 0.574186640 N5 N 0.426569610 0.836860750 0.530103090 N6 N 0.349794500 1.488065480 0.699844020 #END data_T2_01731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.2343 _cell_length_b 13.4887 _cell_length_c 20.0722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336329140 0.432310550 0.551470900 C2 C 0.274315840 0.465648810 0.539096560 C3 C 0.235595550 0.421848160 0.495136070 C4 C 0.180903270 0.463383990 0.491052250 C5 C 0.086936060 0.502798060 0.466092620 C6 C 0.374232640 0.522695590 0.537555630 C7 C 0.419544360 0.526880490 0.492291140 C8 C 0.448905250 0.616408800 0.486910120 C9 C 0.510062970 0.744384860 0.459563930 C10 C 0.341017970 0.412403130 0.626299960 C11 C 0.358378260 0.323837720 0.655655120 C12 C 0.359776060 0.320590550 0.724910670 C13 C 0.369322000 0.277339800 0.835312860 C14 C 0.307930140 0.584134490 0.622439930 C15 C 0.258864010 0.548256330 0.577710950 C16 C 0.204164330 0.589882880 0.573682820 C17 C 0.165415480 0.546183530 0.529756440 C18 C 0.358780710 0.605303730 0.576170190 C19 C 0.388112700 0.694916970 0.570838660 C20 C 0.433417470 0.699208700 0.525614240 C21 C 0.325565970 0.495011240 0.664914620 C22 C 0.326946860 0.491873390 0.734202130 C23 C 0.344288320 0.403389880 0.763614810 H1 H 0.348329680 0.368146240 0.521476100 H2 H 0.247530540 0.358044110 0.465319950 H3 H 0.431476650 0.463078970 0.462471120 H4 H 0.370307590 0.260039290 0.625830460 H5 H 0.129270080 0.383178970 0.420177540 H6 H 0.516647490 0.604348930 0.414205620 H7 H 0.387785230 0.176767900 0.758197830 H8 H 0.295926440 0.648299840 0.652432030 H9 H 0.192231760 0.653675750 0.603511040 H10 H 0.376177500 0.758712340 0.600663060 H11 H 0.315008970 0.555672150 0.764021890 H12 H 0.084349080 0.623331600 0.532435380 H13 H 0.471727600 0.844501410 0.526464370 H14 H 0.342865410 0.416921390 0.870455710 O1 O 0.039320640 0.501701410 0.441622400 O2 O 0.548119490 0.792189820 0.433784700 O3 O 0.378860240 0.230587890 0.885593950 N1 N 0.132820070 0.438900830 0.453232550 N2 N 0.495162170 0.645784570 0.447639530 N3 N 0.374644240 0.245843460 0.769402690 N4 N 0.108626910 0.568240340 0.513691630 N5 N 0.470968810 0.775124390 0.508098280 N6 N 0.350450810 0.375183210 0.829861670 #END data_T2_01732 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 17.8773 _cell_length_b 33.4469 _cell_length_c 10.028 _cell_angle_alpha 90.0 _cell_angle_beta 121.4259 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246212100 0.677948270 0.783231670 C2 C 0.303456630 0.652913040 0.743099010 C3 C 0.392132760 0.659016780 0.800026110 C4 C 0.432664630 0.632844330 0.749248870 C5 C 0.528491180 0.598636300 0.702531700 C6 C 0.169412530 0.692946450 0.627480610 C7 C 0.145355690 0.732721940 0.587154110 C8 C 0.073124510 0.740227010 0.439110080 C9 C -0.039158620 0.768170430 0.212901750 C10 C 0.207170740 0.648711900 0.848098420 C11 C 0.214893320 0.651284030 0.993300900 C12 C 0.174456500 0.621575300 1.030835730 C13 C 0.120857080 0.580835960 1.147132770 C14 C 0.160525410 0.620522180 0.591619150 C15 C 0.256834290 0.621667450 0.638842510 C16 C 0.297296910 0.595459080 0.587954490 C17 C 0.385933940 0.601526100 0.644750080 C18 C 0.122789900 0.661700700 0.523223270 C19 C 0.050518990 0.669163540 0.375080280 C20 C 0.026393680 0.708908770 0.334610680 C21 C 0.160548150 0.617466080 0.743841200 C22 C 0.120057050 0.587726050 0.781228010 C23 C 0.127725900 0.590257120 0.926337210 H1 H 0.282427880 0.702217900 0.864211190 H2 H 0.428137240 0.683146430 0.880555320 H3 H 0.181364080 0.756851890 0.667678320 H4 H 0.250906100 0.675414440 1.073818960 H5 H 0.568787690 0.648329300 0.852802230 H6 H 0.049097630 0.803537890 0.404551390 H7 H 0.195610990 0.632029740 1.259842820 H8 H 0.124314100 0.596252240 0.510637640 H9 H 0.261288270 0.571326150 0.507447530 H10 H 0.014514160 0.645030910 0.294568370 H11 H 0.084056140 0.563593970 0.700709400 H12 H 0.433249730 0.557493600 0.549712780 H13 H -0.086441980 0.712702280 0.101462290 H14 H 0.060071310 0.541194470 0.956751750 O1 O 0.594312880 0.588392900 0.705587000 O2 O -0.088271890 0.792248640 0.116846570 O3 O 0.104173690 0.566981860 1.240220300 N1 N 0.518282770 0.630363740 0.781992770 N2 N 0.032179540 0.775544010 0.362696500 N3 N 0.169202160 0.615125650 1.162699360 N4 N 0.445285660 0.581442130 0.618757310 N5 N -0.040817320 0.726622420 0.199460460 N6 N 0.096205280 0.566203940 0.999463550 #END data_T2_01733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.7814 _cell_length_b 11.5204 _cell_length_c 28.9695 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.458554670 0.736408460 0.136892170 C2 C 0.537111250 0.800300170 0.154533780 C3 C 0.537903930 0.888626430 0.187307630 C4 C 0.616258680 0.935838480 0.198782190 C5 C 0.727008870 1.040946390 0.229253560 C6 C 0.458428130 0.751494860 0.084430440 C7 C 0.393047530 0.798789560 0.058242620 C8 C 0.405212650 0.804947060 0.010742910 C9 C 0.393803660 0.834272320 -0.067621720 C10 C 0.474483610 0.607361720 0.145797350 C11 C 0.422621800 0.533475810 0.171225080 C12 C 0.448312360 0.418427830 0.175356760 C13 C 0.461868720 0.224059510 0.192284650 C14 C 0.596538410 0.663212040 0.098990930 C15 C 0.612188270 0.760473710 0.133911650 C16 C 0.690620690 0.807614360 0.145359540 C17 C 0.691510260 0.895919420 0.178112150 C18 C 0.533505650 0.711668330 0.063808150 C19 C 0.545765990 0.717776790 0.016294150 C20 C 0.480464360 0.765028190 -0.009927260 C21 C 0.549561210 0.567535050 0.125175110 C22 C 0.575339350 0.452463590 0.129276750 C23 C 0.523563750 0.378508790 0.154686770 H1 H 0.400240510 0.767346620 0.152910790 H2 H 0.479919510 0.919372920 0.203235940 H3 H 0.335065690 0.829544500 0.074171110 H4 H 0.364642770 0.564240740 0.187153670 H5 H 0.601024250 1.070009510 0.249824120 H6 H 0.295970520 0.880787700 -0.021966260 H7 H 0.358295870 0.322155880 0.215985030 H8 H 0.654855380 0.632280440 0.082973370 H9 H 0.748601830 0.776844660 0.129434770 H10 H 0.603749640 0.687015390 0.000369550 H11 H 0.633325700 0.421712030 0.113351990 H12 H 0.819284670 0.954228250 0.189872540 H13 H 0.514230050 0.765004230 -0.081918260 H14 H 0.576555510 0.206373950 0.156032550 O1 O 0.767390660 1.110012510 0.251788280 O2 O 0.366718800 0.861469070 -0.105190800 O3 O 0.448584750 0.127749980 0.207346820 N1 N 0.639579290 1.023105960 0.229409650 N2 N 0.354241370 0.846125980 -0.024818640 N3 N 0.412525590 0.323584470 0.197744190 N4 N 0.757128280 0.960749130 0.197121390 N5 N 0.471790610 0.783769850 -0.057106930 N6 N 0.530074960 0.261228020 0.165455970 #END data_T2_01734 loop_ _symmetry_equiv_pos_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 14.495 _cell_length_b 10.1303 _cell_length_c 15.3622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526304160 0.933693480 0.012598950 C2 C 0.545967450 0.847478250 -0.067015350 C3 C 0.484291580 0.819632480 -0.133977650 C4 C 0.515549450 0.738745120 -0.200953950 C5 C 0.532656980 0.612589160 -0.324556080 C6 C 0.545957290 0.847440810 0.092199170 C7 C 0.484267790 0.819546080 0.159141800 C8 C 0.515517540 0.738623160 0.226102620 C9 C 0.532613080 0.612421280 0.349685960 C10 C 0.600074780 1.041670890 0.012609500 C11 C 0.583889510 1.177090740 0.012593320 C12 C 0.660653130 1.259520460 0.012571370 C13 C 0.761748770 1.434799770 0.012526750 C14 C 0.691666730 0.839363180 0.012598260 C15 C 0.635941440 0.796153220 -0.067015610 C16 C 0.667310620 0.715230330 -0.133978360 C17 C 0.605732630 0.687300810 -0.200954260 C18 C 0.635931800 0.796115250 0.092198940 C19 C 0.667288720 0.715142720 0.159140920 C20 C 0.605700810 0.687178380 0.226102410 C21 C 0.690049410 0.990345440 0.012609160 C22 C 0.766909380 1.072687790 0.012592600 C23 C 0.750836140 1.208076340 0.012571070 H1 H 0.456416650 0.973556860 0.012597050 H2 H 0.414807650 0.859284740 -0.133977060 H3 H 0.414781440 0.859189680 0.159139270 H4 H 0.514400230 1.216724080 0.012587470 H5 H 0.408323300 0.710343990 -0.296066820 H6 H 0.408286210 0.710201770 0.321207690 H7 H 0.618056310 1.463075450 0.012518240 H8 H 0.761552560 0.799493760 0.012595910 H9 H 0.736801990 0.675604780 -0.133978770 H10 H 0.736777710 0.675508650 0.159137510 H11 H 0.836395540 1.033043350 0.012586340 H12 H 0.669891300 0.561134100 -0.296067830 H13 H 0.669854890 0.560993760 0.321208230 H14 H 0.879624500 1.313865450 0.012519160 O1 O 0.517203410 0.557126550 -0.392813280 O2 O 0.517158530 0.556952960 0.417940950 O3 O 0.792676360 1.545799000 0.012486740 N1 N 0.473189530 0.692137150 -0.276122860 N2 N 0.473150600 0.691988400 0.301260820 N3 N 0.669365280 1.396211590 0.012546290 N4 N 0.614062920 0.611777070 -0.276123320 N5 N 0.614023840 0.611627500 0.301260140 N6 N 0.810238740 1.315850970 0.012545500 #END data_T2_01735 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 22.9459 _cell_length_b 22.9459 _cell_length_c 22.9194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.120092100 0.621529690 0.129272940 C2 C -0.135137270 0.556663060 0.126088020 C3 C -0.097679130 0.512235960 0.108688500 C4 C -0.119753900 0.455768910 0.108793930 C5 C -0.134506520 0.356806680 0.101333310 C6 C -0.164858440 0.652854870 0.091032510 C7 C -0.152398280 0.689325220 0.044142510 C8 C -0.199476760 0.713777470 0.014756790 C9 C -0.260371530 0.764158270 -0.047123210 C10 C -0.132713800 0.640438520 0.192013740 C11 C -0.093218770 0.666446230 0.230040300 C12 C -0.113254020 0.680428370 0.285592390 C13 C -0.124237400 0.711482310 0.380473740 C14 C -0.226015640 0.600130310 0.160431410 C15 C -0.192770380 0.545019740 0.143041430 C16 C -0.214912530 0.488551760 0.143173960 C17 C -0.177520990 0.444098490 0.125786800 C18 C -0.222491950 0.641211460 0.107985950 C19 C -0.269632890 0.665640650 0.078628300 C20 C -0.257244020 0.702107050 0.031749500 C21 C -0.190347320 0.628795060 0.208967260 C22 C -0.210452770 0.642761850 0.264525790 C23 C -0.171020990 0.668758010 0.302585240 H1 H -0.075325850 0.630571730 0.116103670 H2 H -0.053167460 0.521230910 0.095600960 H3 H -0.107886790 0.698316690 0.031051910 H4 H -0.048707540 0.675433810 0.216945990 H5 H -0.053989360 0.395196080 0.080368660 H6 H -0.169218820 0.768132150 -0.055539700 H7 H -0.044585590 0.719892550 0.335923900 H8 H -0.270781620 0.591084590 0.173599020 H9 H -0.259421860 0.479561830 0.156272950 H10 H -0.314142420 0.656647330 0.091724300 H11 H -0.254962730 0.633764900 0.277617970 H12 H -0.221537520 0.361346990 0.129654750 H13 H -0.336767180 0.734284330 -0.006253080 H14 H -0.212134250 0.686044610 0.385209610 O1 O -0.126702960 0.305378850 0.092521470 O2 O -0.278049060 0.795211150 -0.085980530 O3 O -0.114349700 0.731844300 0.428181710 N1 N -0.094924120 0.402415660 0.094319670 N2 N -0.202708440 0.751248170 -0.032812420 N3 N -0.086134040 0.706142420 0.333348790 N4 N -0.185160940 0.384185560 0.120863900 N5 N -0.292945340 0.733017800 -0.006268470 N6 N -0.176370960 0.687912020 0.359892940 #END data_T2_01736 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 26.3825 _cell_length_b 26.3825 _cell_length_c 13.3036 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000350910 0.541210310 0.127114570 C2 C -0.034663010 0.516903570 0.205062630 C3 C -0.064661660 0.474159250 0.190235360 C4 C -0.093998040 0.457900630 0.270926130 C5 C -0.148441320 0.416333890 0.378142820 C6 C -0.016571730 0.596466760 0.117776110 C7 C -0.031362120 0.620639060 0.029536450 C8 C -0.045480760 0.671312560 0.036799740 C9 C -0.071831750 0.753269330 0.008502590 C10 C 0.053113530 0.542489650 0.174719300 C11 C 0.096912540 0.521257790 0.134380260 C12 C 0.141395760 0.526512180 0.189559010 C13 C 0.223198970 0.524641400 0.249697340 C14 C 0.001549400 0.588343480 0.297052930 C15 C -0.034010830 0.542548820 0.297526220 C16 C -0.063335120 0.526325020 0.378318700 C17 C -0.093344330 0.483605470 0.363604710 C18 C -0.015919630 0.622112200 0.210240250 C19 C -0.030035640 0.672805300 0.217621840 C20 C -0.044827190 0.697017520 0.129478430 C21 C 0.053765690 0.568135040 0.267183580 C22 C 0.098238950 0.573423840 0.322464490 C23 C 0.142049500 0.552216960 0.282237380 H1 H -0.000157110 0.521289720 0.055295080 H2 H -0.065159820 0.454352410 0.118825660 H3 H -0.031864140 0.600831300 -0.041872140 H4 H 0.096405950 0.501449120 0.062972710 H5 H -0.136764950 0.391599520 0.229708520 H6 H -0.066623580 0.700066020 -0.108699640 H7 H 0.203469190 0.490748100 0.112124480 H8 H 0.002054490 0.608262390 0.368874350 H9 H -0.062826110 0.546129990 0.449730120 H10 H -0.029530420 0.692609400 0.289034330 H11 H 0.098739660 0.593227290 0.393877900 H12 H -0.134869090 0.466154040 0.498514310 H13 H -0.064726740 0.774621180 0.160105570 H14 H 0.205365270 0.565303630 0.380929390 O1 O -0.178687100 0.386281780 0.411761490 O2 O -0.086555100 0.791433670 -0.032716950 O3 O 0.268191070 0.516503160 0.257326450 N1 N -0.127485010 0.417580380 0.281903530 N2 N -0.061882810 0.706113660 -0.034636240 N3 N 0.190759730 0.510335530 0.171903080 N4 N -0.126463830 0.457733400 0.426674900 N5 N -0.060861980 0.746266660 0.110135250 N6 N 0.191780690 0.550488480 0.316674790 #END data_T2_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 47.8037 _cell_length_b 10.0372 _cell_length_c 33.0581 _cell_angle_alpha 90.0 _cell_angle_beta 146.2948 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107995420 0.483916830 0.484613730 C2 C 0.086449730 0.385183920 0.489412390 C3 C 0.106630280 0.356632250 0.551571370 C4 C 0.081296330 0.263366290 0.544670920 C5 C 0.054417030 0.119461900 0.562092540 C6 C 0.116473860 0.404912600 0.455832360 C7 C 0.161909060 0.392936530 0.489753870 C8 C 0.161832460 0.316262940 0.454604480 C9 C 0.181564110 0.202999690 0.419888760 C10 C 0.065678370 0.582961250 0.424556280 C11 C 0.068395840 0.720689230 0.432187340 C12 C 0.025590440 0.793753630 0.370743870 C13 C -0.033538750 0.956843860 0.287501070 C14 C 0.027011250 0.368819700 0.361725300 C15 C 0.042386150 0.322559640 0.422548600 C16 C 0.016999090 0.229245920 0.415561600 C17 C 0.037130280 0.200596450 0.477651690 C18 C 0.072410040 0.342287740 0.388968190 C19 C 0.072276920 0.265548740 0.353742730 C20 C 0.117666410 0.253492630 0.387585170 C21 C 0.021614470 0.520336470 0.357692050 C22 C -0.021235740 0.593302000 0.296176980 C23 C -0.018575510 0.730984010 0.303724760 H1 H 0.142221650 0.532556650 0.536550880 H2 H 0.140658540 0.405010620 0.603207410 H3 H 0.195938350 0.441306140 0.541392720 H4 H 0.102426420 0.769048500 0.483829490 H5 H 0.119572060 0.236426620 0.647544740 H6 H 0.235974250 0.312917300 0.517353150 H7 H 0.039046210 1.003045740 0.396159750 H8 H -0.007214670 0.320173500 0.309790530 H9 H -0.017034070 0.180893410 0.363918890 H10 H 0.038244770 0.217187620 0.302102780 H11 H -0.055266560 0.544930460 0.244540130 H12 H -0.008527460 0.054368080 0.453161670 H13 H 0.107874590 0.130860760 0.322969180 H14 H -0.089053030 0.820987310 0.201776130 O1 O 0.051768270 0.057325150 0.590218340 O2 O 0.204653280 0.157804000 0.419215880 O3 O -0.053999920 1.064237090 0.260039810 N1 N 0.090789390 0.212590860 0.594476670 N2 N 0.199672010 0.284123190 0.472702400 N3 N 0.015474670 0.929659130 0.359334780 N4 N 0.021798480 0.114539410 0.489787240 N5 N 0.130681180 0.186070900 0.368013140 N6 N -0.053516310 0.831607090 0.254645370 #END data_T2_01738 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 19.9196 _cell_length_b 19.9196 _cell_length_c 28.9202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322644110 -0.004009490 0.624547070 C2 C 0.311513580 -0.030399990 0.575470680 C3 C 0.252739240 -0.059317740 0.558725570 C4 C 0.252664640 -0.080233720 0.512829430 C5 C 0.226901090 -0.122345090 0.440850600 C6 C 0.384001000 -0.041286690 0.643321620 C7 C 0.386191310 -0.079370070 0.683640620 C8 C 0.447096730 -0.109446010 0.694822600 C9 C 0.533872100 -0.168452560 0.728184960 C10 C 0.343844040 0.069418210 0.619388460 C11 C 0.312252480 0.124421670 0.639567670 C12 C 0.339363810 0.187454490 0.630601820 C13 C 0.363767000 0.300288580 0.626777210 C14 C 0.427094730 0.010249110 0.572693220 C15 C 0.368345320 -0.022641790 0.547257030 C16 C 0.368342470 -0.043536600 0.501335110 C17 C 0.309628480 -0.072457450 0.484550140 C18 C 0.440833110 -0.033528540 0.615107770 C19 C 0.501795670 -0.063588810 0.626249490 C20 C 0.504060740 -0.101669930 0.666543280 C21 C 0.400676150 0.077176470 0.591174560 C22 C 0.427856280 0.140202730 0.582176920 C23 C 0.396327520 0.195230790 0.602322620 H1 H 0.278499570 -0.010037100 0.646460790 H2 H 0.208847510 -0.065302200 0.580516070 H3 H 0.342298340 -0.085359010 0.705429370 H4 H 0.268358150 0.118427370 0.661354490 H5 H 0.156794830 -0.123019250 0.495192650 H6 H 0.437829210 -0.165224870 0.758250400 H7 H 0.282089180 0.263901620 0.665402220 H8 H 0.471237450 0.016273750 0.550777370 H9 H 0.412233740 -0.037537680 0.479546040 H10 H 0.545685770 -0.057594310 0.604458700 H11 H 0.471745300 0.146191830 0.560384360 H12 H 0.322013190 -0.100465050 0.413171110 H13 H 0.603048300 -0.142669700 0.676229570 H14 H 0.447308540 0.286455700 0.583381450 O1 O 0.196944970 -0.147747370 0.408909820 O2 O 0.566067090 -0.203174770 0.754421550 O3 O 0.361507790 0.360453100 0.632466790 N1 N 0.203665720 -0.110386700 0.485602590 N2 N 0.466538870 -0.149873280 0.731659620 N3 N 0.320875170 0.251521240 0.644823020 N4 N 0.292647800 -0.098239500 0.441428080 N5 N 0.555520910 -0.137726490 0.687484960 N6 N 0.409857240 0.263668250 0.600648310 #END data_T2_01739 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 27.9691 _cell_length_b 27.9691 _cell_length_c 13.5143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340459690 0.068060420 0.587671420 C2 C 0.372957330 0.054931800 0.674562770 C3 C 0.372785510 0.076392930 0.767476300 C4 C 0.405283460 0.059228120 0.836840160 C5 C 0.451006760 0.044419610 0.975140430 C6 C 0.373660750 0.080205640 0.501306530 C7 C 0.374085810 0.122927160 0.448508290 C8 C 0.407176980 0.127023850 0.372122770 C9 C 0.453988730 0.151450740 0.241435400 C10 C 0.314496970 0.022038260 0.558469920 C11 C 0.265175260 0.015844650 0.553776880 C12 C 0.248507880 -0.028986040 0.525517170 C13 C 0.203486020 -0.094859900 0.483656020 C14 C 0.398573870 -0.000670280 0.545738230 C15 C 0.404577260 0.017535330 0.651746730 C16 C 0.437104730 0.000323540 0.721065650 C17 C 0.436976890 0.021744690 0.813971130 C18 C 0.405280950 0.042808990 0.478490350 C19 C 0.438405720 0.046856970 0.402097360 C20 C 0.438870580 0.089540440 0.349253620 C21 C 0.346117150 -0.015358480 0.535653820 C22 C 0.329494870 -0.060225050 0.507366070 C23 C 0.280201220 -0.066469410 0.502648150 H1 H 0.315900020 0.097108240 0.605396330 H2 H 0.348361070 0.105271440 0.785094850 H3 H 0.349663980 0.151807210 0.466131540 H4 H 0.240756520 0.044726610 0.571405310 H5 H 0.398158220 0.097871390 0.973792900 H6 H 0.400884760 0.195856670 0.302077770 H7 H 0.171553670 -0.029640790 0.523854770 H8 H 0.423135360 -0.029717350 0.528018830 H9 H 0.461521070 -0.028561210 0.703442870 H10 H 0.462824630 0.017973750 0.384479130 H11 H 0.353916920 -0.089106320 0.489752480 H12 H 0.490082240 -0.010845820 0.907463520 H13 H 0.492808240 0.087139210 0.235746390 H14 H 0.263477760 -0.138357760 0.457523230 O1 O 0.467505520 0.046591540 1.057828980 O2 O 0.471082680 0.175286370 0.175568150 O3 O 0.169872500 -0.120890380 0.466870190 N1 N 0.414541870 0.072151300 0.934326990 N2 N 0.417096990 0.163808000 0.306023240 N3 N 0.202585300 -0.047113440 0.513439190 N4 N 0.464049540 0.013599160 0.898603710 N5 N 0.466604910 0.105255990 0.270300280 N6 N 0.252093160 -0.105665610 0.477716260 #END data_T2_01740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1352 _cell_length_b 14.3354 _cell_length_c 21.9018 _cell_angle_alpha 90.0 _cell_angle_beta 131.3528 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791323900 0.264137610 0.840830180 C2 C 0.816719040 0.158454070 0.852489050 C3 C 0.975336760 0.112496900 0.910849120 C4 C 0.970873320 0.015532270 0.911538050 C5 C 1.033848720 -0.141163440 0.937979890 C6 C 0.704611650 0.282939200 0.752518020 C7 C 0.768953160 0.341672240 0.726795070 C8 C 0.670180310 0.349427170 0.643383070 C9 C 0.559098140 0.386002640 0.514619460 C10 C 0.654182350 0.288984630 0.847316080 C11 C 0.676146600 0.352771480 0.901325430 C12 C 0.534994240 0.365575130 0.897669990 C13 C 0.345700300 0.411463990 0.916107210 C14 C 0.501124200 0.173417570 0.738214550 C15 C 0.658820900 0.109093350 0.796655740 C16 C 0.654151140 0.012090430 0.797276830 C17 C 0.812608110 -0.033943250 0.855574980 C18 C 0.546712600 0.233578110 0.696684300 C19 C 0.447764370 0.241264530 0.613221660 C20 C 0.511914890 0.299951520 0.587419740 C21 C 0.496283170 0.239623500 0.791482410 C22 C 0.354959590 0.252364400 0.787752520 C23 C 0.376729320 0.316099790 0.841707070 H1 H 0.913973290 0.302475520 0.884198930 H2 H 1.097275160 0.150623650 0.953972530 H3 H 0.890898510 0.379793510 0.769918430 H4 H 0.798100050 0.390886570 0.944448550 H5 H 1.230610670 -0.038998670 1.006594090 H6 H 0.795966200 0.443630580 0.619006580 H7 H 0.600621920 0.466919710 0.986578020 H8 H 0.378481110 0.135074220 0.694847060 H9 H 0.532197970 -0.026026810 0.754159470 H10 H 0.325817960 0.203141970 0.570104210 H11 H 0.233020760 0.214235930 0.744634440 H12 H 0.771577130 -0.182498030 0.844278320 H13 H 0.336930280 0.300133020 0.456690210 H14 H 0.141586670 0.323421760 0.824260920 O1 O 1.112325230 -0.214035000 0.968034370 O2 O 0.541437470 0.419875070 0.458963670 O3 O 0.284875960 0.450453970 0.941750610 N1 N 1.101768260 -0.050809200 0.960366720 N2 N 0.695220710 0.400624970 0.597823040 N3 N 0.512480390 0.422430720 0.941624910 N4 N 0.854545260 -0.128093860 0.872947930 N5 N 0.447998150 0.323339840 0.510404160 N6 N 0.265257510 0.345145550 0.854206100 #END data_T2_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 18.4644 _cell_length_b 15.4173 _cell_length_c 9.6247 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799739280 0.827889190 0.061054270 C2 C 0.741514960 0.866916090 -0.033150750 C3 C 0.730597280 0.954877280 -0.058019720 C4 C 0.674480190 0.977331890 -0.147511600 C5 C 0.590631350 1.047379700 -0.284445940 C6 C 0.759647980 0.771909240 0.167372640 C7 C 0.763972510 0.779971460 0.311159670 C8 C 0.723107360 0.722502770 0.390356170 C9 C 0.667416330 0.645045820 0.564734180 C10 C 0.843083480 0.765118210 -0.029692900 C11 C 0.917558780 0.767492150 -0.051652150 C12 C 0.946859940 0.704339600 -0.138250280 C13 C 1.020666120 0.616395620 -0.269867690 C14 C 0.719342280 0.711311360 -0.053915700 C15 C 0.697770960 0.803485840 -0.095705980 C16 C 0.641616070 0.825851890 -0.185265530 C17 C 0.630634520 0.913754210 -0.210212340 C18 C 0.715903630 0.708478640 0.104817140 C19 C 0.674990290 0.650944830 0.183912380 C20 C 0.679261440 0.658924980 0.327655610 C21 C 0.799339150 0.701687570 -0.092248640 C22 C 0.828576990 0.638466210 -0.178898430 C23 C 0.903014400 0.640762020 -0.200950900 H1 H 0.833715460 0.877160270 0.109642470 H2 H 0.764387610 1.003861000 -0.009714040 H3 H 0.797758350 0.828959440 0.359465770 H4 H 0.951339360 0.816485050 -0.003345060 H5 H 0.668490340 1.116107820 -0.169181830 H6 H 0.738793150 0.747764460 0.608244400 H7 H 1.062184400 0.721550970 -0.155852340 H8 H 0.685362750 0.662044490 -0.102506200 H9 H 0.607838490 0.776860600 -0.233584310 H10 H 0.641208310 0.601957710 0.135594050 H11 H 0.794789720 0.589483630 -0.227215230 H12 H 0.541319790 0.931706700 -0.351039560 H13 H 0.611623640 0.563361790 0.426387530 H14 H 0.935013980 0.537148550 -0.337707790 O1 O 0.556433850 1.103617200 -0.342753230 O2 O 0.648778780 0.619815790 0.678344240 O3 O 1.073528800 0.585393910 -0.325258060 N1 N 0.649148380 1.057128330 -0.194108150 N2 N 0.714900410 0.712593150 0.533085270 N3 N 1.017397370 0.688057250 -0.181600990 N4 N 0.580657960 0.957814860 -0.292051760 N5 N 0.646409570 0.613279970 0.435141760 N6 N 0.948906610 0.588743950 -0.279544920 #END data_T2_01742 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 17.3753 _cell_length_b 17.6814 _cell_length_c 17.1314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.020694820 0.880913010 0.824906610 C2 C -0.011832650 0.960486990 0.836708090 C3 C -0.063396230 0.982299430 0.894657520 C4 C -0.086186080 1.057719670 0.895564890 C5 C -0.140825530 1.173511340 0.922136240 C6 C 0.000643160 0.858487300 0.741099120 C7 C -0.040438220 0.794516230 0.718634710 C8 C -0.052734460 0.784131700 0.639110820 C9 C -0.087997470 0.741564580 0.517248520 C10 C 0.108311600 0.888976790 0.827509550 C11 C 0.157758560 0.850666430 0.877723870 C12 C 0.236010520 0.865953510 0.870901050 C13 C 0.367861750 0.870769270 0.883217990 C14 C 0.071917000 0.976273610 0.723409580 C15 C 0.016037510 1.012372690 0.781483430 C16 C -0.006704730 1.087842010 0.782323260 C17 C -0.058251100 1.109726040 0.840211880 C18 C 0.028513390 0.910373350 0.685874050 C19 C 0.016253800 0.900060040 0.606299360 C20 C -0.024799640 0.836138140 0.583757550 C21 C 0.136181940 0.940862930 0.772284530 C22 C 0.214450170 0.956209560 0.765389000 C23 C 0.263945490 0.917959750 0.815548160 H1 H -0.000955060 0.840612800 0.867802650 H2 H -0.084912650 0.942225980 0.937310460 H3 H -0.061959960 0.754445690 0.761287810 H4 H 0.136230500 0.810599060 0.920376930 H5 H -0.165523110 1.077396170 0.989906170 H6 H -0.117151880 0.681943870 0.619230230 H7 H 0.300177660 0.800245270 0.954284550 H8 H 0.093563010 1.016577180 0.680514880 H9 H 0.014827370 1.127912540 0.739675530 H10 H 0.037780670 0.940133380 0.563651730 H11 H 0.235970770 0.996285850 0.722741000 H12 H -0.084500470 1.228235990 0.829359790 H13 H -0.036127930 0.832782570 0.458683220 H14 H 0.381200510 0.951083960 0.793736890 O1 O -0.178712360 1.223095600 0.952093780 O2 O -0.115171710 0.703690630 0.465235030 O3 O 0.432959810 0.859079020 0.905312700 N1 N -0.135752640 1.097707620 0.944114960 N2 N -0.090516510 0.727812810 0.597390460 N3 N 0.299847390 0.838451920 0.910777210 N4 N -0.092115940 1.178945730 0.857649100 N5 N -0.046880240 0.809051160 0.510924530 N6 N 0.343483890 0.919690380 0.824311340 #END data_T2_01743 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 24.1183 _cell_length_b 18.5363 _cell_length_c 12.6418 _cell_angle_alpha 90.0 _cell_angle_beta 142.7292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166014900 0.705912360 0.560586710 C2 C 0.220671150 0.714350340 0.746039210 C3 C 0.227285820 0.776846440 0.816618200 C4 C 0.280638810 0.773518460 0.988650060 C5 C 0.358720020 0.796121770 1.261881530 C6 C 0.234197400 0.680206840 0.580342910 C7 C 0.252199560 0.713992130 0.511582110 C8 C 0.316934170 0.681941340 0.544228740 C9 C 0.416007320 0.651532110 0.560200190 C10 C 0.100014380 0.643074690 0.478759660 C11 C 0.005188260 0.645645710 0.324623720 C12 C -0.042932500 0.582375880 0.271883590 C13 C -0.152144000 0.494350170 0.130272480 C14 C 0.249147060 0.588778880 0.741028820 C15 C 0.265903330 0.650617830 0.844217650 C16 C 0.319294220 0.647206130 1.016326600 C17 C 0.325976130 0.709637780 1.087056770 C18 C 0.279430000 0.616473970 0.678522150 C19 C 0.344208980 0.584350510 0.711292880 C20 C 0.362271820 0.618060600 0.642635880 C21 C 0.145246920 0.579341760 0.576938940 C22 C 0.097197300 0.516004820 0.524333380 C23 C 0.002404650 0.518495310 0.370290000 H1 H 0.130882890 0.755417410 0.484332310 H2 H 0.192343800 0.826063750 0.740780940 H3 H 0.217262950 0.763212530 0.435756300 H4 H -0.029741900 0.694869730 0.248811080 H5 H 0.280198900 0.876189770 1.067534680 H6 H 0.332638390 0.743813530 0.425128310 H7 H -0.187496760 0.599921500 0.031563740 H8 H 0.284282680 0.539276410 0.817293380 H9 H 0.354218740 0.597981310 1.092138320 H10 H 0.379138840 0.535128730 0.787115830 H11 H 0.132133740 0.466786490 0.600169170 H12 H 0.411695850 0.690909810 1.352954780 H13 H 0.464134260 0.558532600 0.710545090 H14 H -0.055999540 0.414640990 0.316982050 O1 O 0.389320490 0.826242460 1.385597170 O2 O 0.458188060 0.652370160 0.541821220 O3 O -0.224973550 0.463381100 0.024915110 N1 N 0.301587840 0.824638630 1.097224760 N2 N 0.350648810 0.700821390 0.496348350 N3 N -0.135873040 0.566221830 0.128187120 N4 N 0.372408310 0.724851870 1.250943850 N5 N 0.421469810 0.601034830 0.650068450 N6 N -0.065052200 0.466435110 0.281907170 #END data_T2_01744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4089 _cell_length_b 15.4763 _cell_length_c 39.9429 _cell_angle_alpha 90.0 _cell_angle_beta 125.1649 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.468358120 1.450284070 0.148476990 C2 C 0.381509610 1.481910770 0.104128600 C3 C 0.379889850 1.565181820 0.090687940 C4 C 0.293433550 1.581118330 0.048897200 C5 C 0.170884610 1.639937880 -0.015855760 C6 C 0.374438930 1.413810570 0.158092710 C7 C 0.366857450 1.439813940 0.190036200 C8 C 0.274448960 1.398462340 0.193641360 C9 C 0.140932980 1.351549240 0.212670370 C10 C 0.545942960 1.373180130 0.148724380 C11 C 0.682568750 1.365035660 0.172777890 C12 C 0.734401840 1.289532660 0.168488590 C13 C 0.867096110 1.179592280 0.172945780 C14 C 0.317450340 1.330453440 0.098047740 C15 C 0.299400680 1.416710670 0.076690040 C16 C 0.212869200 1.432556310 0.034874190 C17 C 0.211133760 1.515766670 0.021394850 C18 C 0.292329310 1.348610150 0.130653970 C19 C 0.199834960 1.307187140 0.134221800 C20 C 0.192148690 1.333110640 0.166138950 C21 C 0.463833400 1.307979630 0.121285600 C22 C 0.515547050 1.232409610 0.116963830 C23 C 0.652102310 1.224181110 0.140986320 H1 H 0.532133160 1.500929820 0.169788720 H2 H 0.443314920 1.615531060 0.111880320 H3 H 0.430275170 1.490167830 0.211226740 H4 H 0.745977770 1.415394980 0.193966400 H5 H 0.308998700 1.713622030 0.035783700 H6 H 0.281587670 1.449595350 0.245002450 H7 H 0.946378870 1.292182550 0.208626420 H8 H 0.253670250 1.279811810 0.076734030 H9 H 0.149467220 1.382196740 0.013684290 H10 H 0.136425740 1.256832130 0.113030100 H11 H 0.452128930 1.182059750 0.095770220 H12 H 0.070295420 1.524075670 -0.043984440 H13 H 0.042885900 1.260047510 0.165234960 H14 H 0.707675310 1.102635230 0.128858870 O1 O 0.125933560 1.690464530 -0.044020660 O2 O 0.089942150 1.343675630 0.230777170 O3 O 0.963098750 1.136930690 0.182995670 N1 N 0.267071420 1.655122850 0.025610740 N2 N 0.241418180 1.408164600 0.221307440 N3 N 0.863249580 1.260912120 0.187291380 N4 N 0.138512630 1.553038280 -0.017350140 N5 N 0.112858660 1.306080370 0.178346400 N6 N 0.734690260 1.158827690 0.144330300 #END data_T2_01745 loop_ _symmetry_equiv_pos_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 21.9418 _cell_length_b 17.562 _cell_length_c 7.2341 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263309590 0.908929070 0.869387190 C2 C 0.238302580 0.986299100 0.930052130 C3 C 0.205739150 1.036912570 0.819775600 C4 C 0.186859550 1.104699410 0.901153380 C5 C 0.146049930 1.222321610 0.967656800 C6 C 0.331812500 0.911017040 0.908334860 C7 C 0.377898510 0.898324600 0.779785360 C8 C 0.437683890 0.902783310 0.842895140 C9 C 0.542048260 0.903521570 0.875687880 C10 C 0.236459450 0.850336430 1.002982020 C11 C 0.202347780 0.786639480 0.954021020 C12 C 0.181911890 0.740085850 1.096737080 C13 C 0.138217770 0.646679090 1.276451480 C14 C 0.287659780 0.939451220 1.210399830 C15 C 0.251551560 1.002906070 1.115597520 C16 C 0.232689290 1.070693590 1.197199560 C17 C 0.200139290 1.121345010 1.087130150 C18 C 0.345061620 0.927624220 1.093881340 C19 C 0.404848840 0.932106080 1.157213260 C20 C 0.450963810 0.919429070 1.028872130 C21 C 0.249708500 0.866943600 1.188528720 C22 C 0.229298100 0.820420800 1.331446720 C23 C 0.195191590 0.756731360 1.282713470 H1 H 0.253018060 0.896032210 0.725265100 H2 H 0.195503700 1.024079860 0.676483060 H3 H 0.367663390 0.885497720 0.636489530 H4 H 0.192113290 0.773819370 0.810721070 H5 H 0.137727840 1.172989230 0.704057530 H6 H 0.500264920 0.881119190 0.619863940 H7 H 0.130549680 0.645996450 0.986760230 H8 H 0.297950330 0.952353130 1.354519880 H9 H 0.242918160 1.083512720 1.340503570 H10 H 0.415078080 0.944930950 1.300514020 H11 H 0.239528280 0.833252240 1.474743530 H12 H 0.176244540 1.221268490 1.243466070 H13 H 0.538782050 0.929396760 1.159273370 H14 H 0.169067550 0.694274820 1.526168900 O1 O 0.119846650 1.282680250 0.953031230 O2 O 0.596014730 0.899319210 0.842453830 O3 O 0.110412700 0.590508170 1.324347200 N1 N 0.154267500 1.166485410 0.832785410 N2 N 0.493379870 0.893485180 0.754026250 N3 N 0.147571690 0.673543010 1.097209780 N4 N 0.175011520 1.192487130 1.123296090 N5 N 0.514123960 0.919487400 1.044536750 N6 N 0.168315640 0.699545130 1.387720710 #END data_T2_01746 loop_ _symmetry_equiv_pos_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 42.9651 _cell_length_b 12.4953 _cell_length_c 6.9531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159082580 0.973232860 0.073124920 C2 C 0.175510840 1.079917570 0.109694410 C3 C 0.189317240 1.144551140 -0.029216610 C4 C 0.203129610 1.239019110 0.033446650 C5 C 0.228626200 1.400339890 0.061093850 C6 C 0.175515470 0.890742330 0.200065670 C7 C 0.189330240 0.796272940 0.137159580 C8 C 0.203147340 0.731600180 0.275849400 C9 C 0.228647990 0.599220670 0.443801500 C10 C 0.126216960 0.985322690 0.154881530 C11 C 0.098579960 0.970423920 0.053963130 C12 C 0.070935770 0.985349990 0.154625230 C13 C 0.019916000 0.999883600 0.252391520 C14 C 0.159082300 1.026286380 0.431785990 C15 C 0.175510640 1.108783890 0.304842330 C16 C 0.189316890 1.203269320 0.367740140 C17 C 0.203129410 1.267952610 0.229048230 C18 C 0.175515330 0.919608830 0.395214850 C19 C 0.189329920 0.854991950 0.534120400 C20 C 0.203147240 0.760533620 0.471451450 C21 C 0.126216780 1.014189320 0.350030790 C22 C 0.098579690 1.029142400 0.450921830 C23 C 0.070935550 1.014283410 0.350226400 H1 H 0.159083480 0.950813630 -0.078456050 H2 H 0.189313960 1.122256970 -0.179930810 H3 H 0.189329150 0.773982470 -0.013556390 H4 H 0.098581490 0.948137370 -0.096754860 H5 H 0.222749490 1.324532270 -0.206398790 H6 H 0.222766530 0.591100550 0.143973270 H7 H 0.031675880 0.957931550 -0.031273630 H8 H 0.159082930 1.048710640 0.583364560 H9 H 0.189313400 1.225563280 0.518454420 H10 H 0.189328580 0.877289470 0.684832990 H11 H 0.098580970 1.051443330 0.601632930 H12 H 0.222748990 1.408451380 0.360925690 H13 H 0.222765530 0.675017880 0.711298910 H14 H 0.031675370 1.041848410 0.536052360 O1 O 0.242706240 1.481437680 0.022352830 O2 O 0.242725250 0.518117760 0.482546440 O3 O -0.008258700 0.999939010 0.252364470 N1 N 0.218632190 1.320197470 -0.064189240 N2 N 0.218652100 0.634163190 0.263540560 N3 N 0.039909700 0.977256960 0.099633410 N4 N 0.218631850 1.365393920 0.241356110 N5 N 0.218651970 0.679359890 0.569085950 N6 N 0.039909470 1.022453840 0.405179020 #END data_T2_01747 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 20.7574 _cell_length_b 20.7574 _cell_length_c 28.4486 _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 0.205044560 0.427568720 -0.136001960 C2 C 0.254193770 0.381676490 -0.157999990 C3 C 0.299440130 0.345065120 -0.133712920 C4 C 0.340032840 0.306077390 -0.160262470 C5 C 0.416995550 0.235166070 -0.187068220 C6 C 0.216365810 0.493264990 -0.158920780 C7 C 0.229806290 0.550506340 -0.135408520 C8 C 0.238578280 0.605391490 -0.162733520 C9 C 0.256805740 0.707722680 -0.190968660 C10 C 0.138885800 0.404875060 -0.152937780 C11 C 0.087187440 0.387769220 -0.124394860 C12 C 0.030807700 0.368284080 -0.146687560 C13 C -0.071206720 0.333354640 -0.165635290 C14 C 0.196737560 0.423350430 -0.226451030 C15 C 0.249673800 0.379381370 -0.207213420 C16 C 0.290246050 0.340396430 -0.233819580 C17 C 0.335502370 0.303776880 -0.209590310 C18 C 0.211845900 0.490969890 -0.208134530 C19 C 0.220612210 0.545837500 -0.235516240 C20 C 0.234047950 0.603091120 -0.212061460 C21 C 0.134365850 0.402579880 -0.202151550 C22 C 0.077993480 0.383100550 -0.224502030 C23 C 0.026277180 0.365983570 -0.196015290 H1 H 0.208557390 0.429350470 -0.097775850 H2 H 0.302924150 0.346835660 -0.095704590 H3 H 0.233295340 0.552276160 -0.097400420 H4 H 0.090682400 0.389538450 -0.086387000 H5 H 0.405303940 0.254581170 -0.115039090 H6 H 0.258643090 0.687208980 -0.118609600 H7 H -0.041640720 0.344463180 -0.095417280 H8 H 0.193228740 0.421566710 -0.264677290 H9 H 0.286748740 0.338621510 -0.271827150 H10 H 0.217119840 0.544061930 -0.273524040 H11 H 0.074506910 0.381324700 -0.262510140 H12 H 0.392163880 0.247908760 -0.258110000 H13 H 0.245501700 0.680537310 -0.261680530 H14 H -0.054781240 0.337792110 -0.238488300 O1 O 0.460747730 0.196641590 -0.188251050 O2 O 0.268110610 0.764870850 -0.192940400 O3 O -0.126287760 0.314689860 -0.162478740 N1 N 0.389482240 0.264296240 -0.147701590 N2 N 0.252306980 0.668968460 -0.151041870 N3 N -0.028579070 0.348390090 -0.129348330 N4 N 0.382405220 0.260702670 -0.224755640 N5 N 0.245230400 0.665374870 -0.228095970 N6 N -0.035655800 0.344796350 -0.206402490 #END data_T2_01748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9971 _cell_length_b 12.2409 _cell_length_c 18.5212 _cell_angle_alpha 90.0 _cell_angle_beta 124.2478 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094855320 0.552596760 0.524979510 C2 C 0.091633620 0.437466080 0.490377440 C3 C 0.043413230 0.369528950 0.449857570 C4 C 0.049258330 0.267268690 0.422878880 C5 C 0.036443120 0.093505570 0.367188650 C6 C 0.144827340 0.551106230 0.621541290 C7 C 0.141345000 0.578732370 0.691341620 C8 C 0.191939490 0.572067620 0.774704280 C9 C 0.261709110 0.574742720 0.922645140 C10 C 0.113890950 0.627497730 0.479488600 C11 C 0.084384160 0.719329530 0.429815880 C12 C 0.108944870 0.776879390 0.393670820 C13 C 0.130665260 0.898064050 0.321045390 C14 C 0.191057450 0.491574730 0.549075480 C15 C 0.143977320 0.404264140 0.503488100 C16 C 0.149887250 0.301991520 0.476526320 C17 C 0.101723710 0.233989550 0.436019970 C18 C 0.197171410 0.517903950 0.634652110 C19 C 0.247820090 0.511194040 0.718010570 C20 C 0.244405020 0.538788240 0.787845630 C21 C 0.166235010 0.594295450 0.492599310 C22 C 0.190858720 0.651791560 0.456484870 C23 C 0.161410150 0.743600380 0.406811860 H1 H 0.054197070 0.578382600 0.514795350 H2 H 0.002987560 0.395180610 0.439727090 H3 H 0.100918490 0.604375880 0.681211990 H4 H 0.043956730 0.744963630 0.419687570 H5 H -0.030642350 0.177983120 0.362481290 H6 H 0.175590350 0.618567820 0.871002060 H7 H 0.055613370 0.914544590 0.320226290 H8 H 0.231714430 0.465781730 0.559258530 H9 H 0.190312390 0.276358280 0.486646420 H10 H 0.288244420 0.485552810 0.728131540 H11 H 0.231282360 0.626141190 0.466607590 H12 H 0.121528690 0.081459710 0.400595840 H13 H 0.327761930 0.522046780 0.909117140 H14 H 0.207785160 0.818022490 0.358342470 O1 O 0.014879580 0.006736880 0.332806000 O2 O 0.285754020 0.585428350 1.000713290 O3 O 0.128168470 0.974163840 0.277298180 N1 N 0.010766070 0.181075330 0.381316350 N2 N 0.203671560 0.593176830 0.856980590 N3 N 0.091456580 0.870047300 0.341818450 N4 N 0.092721210 0.129090700 0.401843750 N5 N 0.285626700 0.541191500 0.877508150 N6 N 0.173411750 0.818062080 0.362345800 #END data_T2_01749 loop_ _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 23.1702 _cell_length_b 18.1202 _cell_length_c 12.5784 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812867750 0.036692960 0.916404200 C2 C 0.823338720 0.080927900 1.018171520 C3 C 0.781578380 0.118429920 1.076538450 C4 C 0.799893630 0.155563220 1.167272910 C5 C 0.807468640 0.224273900 1.320595370 C6 C 0.852818680 0.069797970 0.832145330 C7 C 0.835852090 0.097949900 0.734056580 C8 C 0.878967900 0.125722250 0.668299210 C9 C 0.932311490 0.177145940 0.532811220 C10 C 0.835542820 -0.041124280 0.938265230 C11 C 0.804043590 -0.106236730 0.929449170 C12 C 0.832621280 -0.171749610 0.952994790 C13 C 0.859132730 -0.292491480 0.982329640 C14 C 0.919760070 0.036009440 0.973968130 C15 C 0.881498960 0.080555880 1.049491980 C16 C 0.899884020 0.117673320 1.140248660 C17 C 0.858189080 0.155190320 1.198666280 C18 C 0.910979300 0.069426070 0.863465980 C19 C 0.954158950 0.097193350 0.797767640 C20 C 0.937263490 0.125349550 0.699692480 C21 C 0.893703470 -0.041496260 0.969586020 C22 C 0.922349820 -0.106993170 0.993159690 C23 C 0.890916590 -0.172122560 0.984388060 H1 H 0.767691820 0.036983860 0.892078480 H2 H 0.736660610 0.118709130 1.052349840 H3 H 0.790933880 0.098234500 0.709871010 H4 H 0.759124860 -0.105945720 0.905266780 H5 H 0.727900570 0.208933960 1.243347550 H6 H 0.842195120 0.165781030 0.522124990 H7 H 0.775196510 -0.264162380 0.933681850 H8 H 0.964935280 0.035722450 0.998298390 H9 H 0.944801470 0.117378090 1.164438880 H10 H 0.999075950 0.096903450 0.821960780 H11 H 0.967266470 -0.107276670 1.017355480 H12 H 0.896981190 0.207852590 1.334401210 H13 H 1.011276090 0.164698400 0.613177020 H14 H 0.944277610 -0.265243880 1.024733310 O1 O 0.795555490 0.262320990 1.396597030 O2 O 0.945674640 0.205634180 0.449314030 O3 O 0.857674250 -0.359064950 0.989879260 N1 N 0.770390610 0.197560060 1.242148670 N2 N 0.877299260 0.157205250 0.567533480 N3 N 0.814635080 -0.244957210 0.952463470 N4 N 0.861452780 0.196977520 1.291187600 N5 N 0.968361440 0.156623190 0.616572610 N6 N 0.905697320 -0.245539480 1.001502810 #END data_T2_01750 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 19.1008 _cell_length_b 19.1008 _cell_length_c 19.1008 _cell_angle_alpha 115.3644 _cell_angle_beta 115.3644 _cell_angle_gamma 115.3644 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.892812960 0.747372330 0.508134290 C2 C 0.960668210 0.735509910 0.571543020 C3 C 1.036346650 0.804360140 0.689479610 C4 C 1.089895300 0.779535500 0.730654880 C5 C 1.198411550 0.774635100 0.840174280 C6 C 0.927080240 0.764839100 0.453235700 C7 C 0.974526400 0.858367450 0.471681530 C8 C 0.999822340 0.858216330 0.413333030 C9 C 1.056180650 0.898842230 0.339169600 C10 C 0.763719030 0.627765410 0.406191960 C11 C 0.673813590 0.606030440 0.385109170 C12 C 0.561728340 0.490588730 0.287230010 C13 C 0.364538890 0.318434560 0.140113120 C14 C 0.853394000 0.580680460 0.371516680 C15 C 0.939220110 0.644812600 0.497209040 C16 C 0.992718580 0.619869820 0.538274650 C17 C 1.068397310 0.688627300 0.656148120 C18 C 0.905632180 0.674141340 0.378901350 C19 C 0.930898010 0.673875250 0.320475170 C20 C 0.978324620 0.767308170 0.338826220 C21 C 0.742270850 0.537067480 0.331857550 C22 C 0.630185590 0.421539400 0.233903640 C23 C 0.540230330 0.399680680 0.212723350 H1 H 0.909475840 0.817822310 0.565875880 H2 H 1.052898600 0.874398010 0.746880700 H3 H 0.991087030 0.928410210 0.529089670 H4 H 0.690384510 0.676079150 0.442525470 H5 H 1.202097620 0.897122600 0.914394220 H6 H 1.071873390 1.010828200 0.455713830 H7 H 0.438692310 0.479469720 0.273500000 H8 H 0.836737620 0.510233480 0.313781540 H9 H 0.976141830 0.549815150 0.480858820 H10 H 0.914329780 0.603825390 0.263066230 H11 H 0.613627540 0.351495470 0.176502420 H12 H 1.139745010 0.633451860 0.698294390 H13 H 1.009518610 0.747156370 0.239611700 H14 H 0.376339250 0.215799130 0.057398580 O1 O 1.264273490 0.797029910 0.921226910 O2 O 1.093219170 0.946367090 0.318769510 O3 O 0.261583690 0.248463550 0.079454180 N1 N 1.168456300 0.829738760 0.840847330 N2 N 1.046662200 0.936105970 0.411817250 N3 N 0.454391390 0.439088960 0.241357720 N4 N 1.134874650 0.687732810 0.724461730 N5 N 1.013081300 0.794100420 0.295432170 N6 N 0.420810160 0.297083030 0.124972430 #END data_T2_01751 loop_ _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 30.6574 _cell_length_b 10.679 _cell_length_c 17.0245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880116560 0.968100310 0.956844300 C2 C 0.873307070 1.069331510 1.019219590 C3 C 0.879408310 1.197389010 1.008731640 C4 C 0.871444330 1.274467220 1.073029350 C5 C 0.862895650 1.438986870 1.159053560 C6 C 0.913031690 0.875688710 0.991484660 C7 C 0.952547840 0.840892850 0.957675480 C8 C 0.978002410 0.755072150 0.998643570 C9 C 1.031123790 0.618950360 1.041605270 C10 C 0.836887480 0.897218920 0.950806450 C11 C 0.812369760 0.880571370 0.882800610 C12 C 0.773773720 0.812914030 0.889565010 C13 C 0.708682750 0.710320780 0.869402060 C14 C 0.855084840 0.877350250 1.089889030 C15 C 0.859687260 1.019954090 1.091609290 C16 C 0.851703830 1.096949080 1.155982010 C17 C 0.857792840 1.224975080 1.145587350 C18 C 0.899411850 0.826311030 1.063874880 C19 C 0.924843040 0.740452120 1.104927460 C20 C 0.964351010 0.705579900 1.071201790 C21 C 0.823267560 0.847841270 1.023196700 C22 C 0.784665210 0.780131070 1.030051800 C23 C 0.760122230 0.763421930 0.962122830 H1 H 0.890695990 1.006457570 0.900617310 H2 H 0.889923200 1.235517900 0.952820580 H3 H 0.963064450 0.879028890 0.901767400 H4 H 0.822888530 0.918715470 0.826895960 H5 H 0.883089850 1.467136580 1.042363620 H6 H 1.037100890 0.716381560 0.934835390 H7 H 0.741905030 0.800060970 0.777190880 H8 H 0.844506100 0.839000480 1.146118470 H9 H 0.841181240 1.058809620 1.211885530 H10 H 0.914322180 0.702319600 1.160833900 H11 H 0.774146630 0.742005990 1.085961680 H12 H 0.843495010 1.323589340 1.252811580 H13 H 0.997505850 0.572831640 1.145282640 H14 H 0.702310640 0.656511280 0.987638660 O1 O 0.861944070 1.543505600 1.186524510 O2 O 1.064224730 0.557427290 1.045288800 O3 O 0.676502930 0.667349680 0.838235990 N1 N 0.874229260 1.403473930 1.082886690 N2 N 1.018291980 0.701241830 0.982311860 N3 N 0.742178500 0.779480550 0.834849440 N4 N 0.852904520 1.326163180 1.196228070 N5 N 0.996967390 0.623931580 1.095653560 N6 N 0.720853770 0.702170220 0.948191150 #END data_T2_01752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2032 _cell_length_b 21.3715 _cell_length_c 16.3171 _cell_angle_alpha 90.0 _cell_angle_beta 112.4011 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272712180 0.458563670 0.633408700 C2 C 0.217923150 0.425659370 0.657252120 C3 C 0.227511040 0.398060430 0.738392260 C4 C 0.170952930 0.370385430 0.746966190 C5 C 0.095449290 0.319327460 0.794470040 C6 C 0.273825410 0.425352390 0.550925980 C7 C 0.330429180 0.397486260 0.542642350 C8 C 0.320897150 0.369551340 0.461769760 C9 C 0.332183270 0.318023060 0.344198700 C10 C 0.245911650 0.524610240 0.603746230 C11 C 0.279031180 0.580203390 0.639900030 C12 C 0.246007110 0.635746950 0.603481470 C13 C 0.213934460 0.738285430 0.567957560 C14 C 0.155031640 0.458450220 0.504280350 C15 C 0.153893080 0.425597740 0.586993180 C16 C 0.097265310 0.397934970 0.595476350 C17 C 0.106774000 0.370323680 0.676543950 C18 C 0.209794950 0.425290640 0.480666580 C19 C 0.200182010 0.397360740 0.399725040 C20 C 0.256718120 0.369489390 0.391347290 C21 C 0.181881090 0.524548580 0.533486840 C22 C 0.148784800 0.580077790 0.496983410 C23 C 0.181828310 0.635685230 0.533059370 H1 H 0.322446350 0.458610020 0.687983240 H2 H 0.276962140 0.398114920 0.792653560 H3 H 0.379879190 0.397536340 0.596905740 H4 H 0.328480070 0.580248220 0.694165710 H5 H 0.198528320 0.331178800 0.877531840 H6 H 0.415260410 0.329990450 0.465304510 H7 H 0.306996400 0.714733690 0.670169110 H8 H 0.105295980 0.458400780 0.449708640 H9 H 0.047814260 0.397894110 0.541214890 H10 H 0.150729920 0.397315530 0.345465590 H11 H 0.099331670 0.580027320 0.442725850 H12 H 0.012383120 0.330999510 0.673278610 H13 H 0.229115670 0.329812160 0.261050140 H14 H 0.120851740 0.714554390 0.465914440 O1 O 0.071474480 0.291148750 0.840148000 O2 O 0.356139400 0.289594700 0.298711220 O3 O 0.213938070 0.794927520 0.567794870 N1 N 0.162587260 0.339377280 0.817061010 N2 N 0.365313130 0.338257740 0.431473460 N3 N 0.264054850 0.698138880 0.623081500 N4 N 0.062334600 0.339280850 0.707055800 N5 N 0.265060370 0.338160910 0.321468320 N6 N 0.163801950 0.698042230 0.513076350 #END data_T2_01753 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 10.8961 _cell_length_b 12.431 _cell_length_c 51.8287 _cell_angle_alpha 90.0 _cell_angle_beta 154.4116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178635540 0.311542860 0.889451140 C2 C 0.137020760 0.208939840 0.865711090 C3 C -0.113304380 0.149873860 0.816308150 C4 C -0.107830750 0.058468860 0.801866570 C5 C -0.209402980 -0.096128850 0.759953960 C6 C 0.426803000 0.289093400 0.954791970 C7 C 0.420194090 0.297425970 0.980310870 C8 C 0.669446880 0.273446130 1.040808250 C9 C 1.017771590 0.243298660 1.137195320 C10 C 0.283342890 0.397289930 0.890391350 C11 C 0.156041730 0.496578670 0.861739480 C12 C 0.284556650 0.563571890 0.868048530 C13 C 0.410040110 0.701320200 0.864423440 C14 C 0.633805140 0.254049260 0.951664650 C15 C 0.384679220 0.177657720 0.899561560 C16 C 0.390465560 0.086241610 0.885164450 C17 C 0.140403350 0.027114020 0.835795710 C18 C 0.674463070 0.257810950 0.988642700 C19 C 0.923969010 0.233792890 1.049167800 C20 C 0.917681730 0.242091000 1.074737570 C21 C 0.531002960 0.366007500 0.924242020 C22 C 0.659814140 0.432945880 0.930596140 C23 C 0.532790270 0.532217180 0.901977600 H1 H -0.013735270 0.335837710 0.863157160 H2 H -0.304572330 0.174043810 0.790163970 H3 H 0.228920410 0.321587760 0.954165840 H4 H -0.035238230 0.520730920 0.835593620 H5 H -0.517374400 -0.018637460 0.724320150 H6 H 0.606114600 0.292120150 1.069686750 H7 H 0.049700050 0.711418160 0.819954240 H8 H 0.826168210 0.229747680 0.977956890 H9 H 0.581734010 0.062092130 0.911305990 H10 H 1.115231940 0.209635400 1.075308540 H11 H 0.851071980 0.408779050 0.956736360 H12 H 0.202605850 -0.109579640 0.822728500 H13 H 1.326098010 0.201180190 1.168095800 H14 H 0.769684350 0.620476880 0.918363760 O1 O -0.334036020 -0.172845060 0.727439970 O2 O 1.141601930 0.235327100 1.181057610 O3 O 0.410767530 0.786038880 0.853044650 N1 N -0.314847980 -0.017193890 0.756523410 N2 N 0.736036680 0.273469290 1.079572630 N3 N 0.215627210 0.665686220 0.845993120 N4 N 0.072913660 -0.066172610 0.809523450 N5 N 1.123798130 0.224489840 1.132572660 N6 N 0.603388820 0.616706930 0.898993100 #END data_T2_01754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.907 _cell_length_b 19.5165 _cell_length_c 14.8953 _cell_angle_alpha 90.0 _cell_angle_beta 82.6254 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193099280 0.998986330 0.554084690 C2 C 0.195226090 0.929982370 0.505119700 C3 C 0.163477660 0.869089750 0.540548480 C4 C 0.171556040 0.811591430 0.484945440 C5 C 0.169090160 0.703981810 0.422074260 C6 C 0.275139400 1.021359210 0.552384160 C7 C 0.310607800 1.037310950 0.627567300 C8 C 0.385914090 1.056681000 0.611724120 C9 C 0.507511290 1.090941500 0.622229920 C10 C 0.157378650 1.049772680 0.493985880 C11 C 0.093811560 1.089594010 0.520054310 C12 C 0.070054950 1.132834180 0.455083420 C13 C 0.008820370 1.211145950 0.374917800 C14 C 0.263955340 1.005055880 0.392117560 C15 C 0.233778920 0.933284950 0.416993220 C16 C 0.241899260 0.875807450 0.361287450 C17 C 0.210198450 0.814901670 0.396614040 C18 C 0.313692570 1.024661770 0.464257160 C19 C 0.389030170 1.044028600 0.448304360 C20 C 0.424556810 1.059991170 0.523392650 C21 C 0.195931760 1.053075210 0.405858760 C22 C 0.172233670 1.096311640 0.340792460 C23 C 0.108697260 1.136144460 0.366752200 H1 H 0.163153770 0.996418730 0.622536230 H2 H 0.133697750 0.866544500 0.608607010 H3 H 0.280829800 1.034760630 0.695626450 H4 H 0.064036010 1.087037840 0.588114390 H5 H 0.118071920 0.724366000 0.554483980 H6 H 0.427894830 1.078635360 0.737726270 H7 H -0.028661270 1.188665700 0.511308290 H8 H 0.293901140 1.007618730 0.323665840 H9 H 0.271668530 0.878362990 0.293224180 H10 H 0.418801380 1.046579160 0.380241720 H11 H 0.202007600 1.098856620 0.272730770 H12 H 0.230150830 0.733966870 0.298286890 H13 H 0.539973790 1.088237870 0.481529150 H14 H 0.083418700 1.198267690 0.255111580 O1 O 0.157058470 0.643642280 0.411744330 O2 O 0.563987600 1.108959570 0.652419920 O3 O -0.035672720 1.253469330 0.355032550 N1 N 0.147440750 0.744216450 0.498391840 N2 N 0.437247940 1.075585490 0.669794940 N3 N 0.010208140 1.178521450 0.458016330 N4 N 0.207803290 0.749387360 0.360411110 N5 N 0.497610740 1.080755980 0.531814240 N6 N 0.070570780 1.183692020 0.320035400 #END data_T2_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 18.8769 _cell_length_b 12.2908 _cell_length_c 28.0593 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449926580 0.911028740 0.808657290 C2 C 0.485826410 1.014176100 0.827293650 C3 C 0.539053970 1.072337110 0.804295280 C4 C 0.564903640 1.164490160 0.827237910 C5 C 0.624578980 1.319720960 0.849527990 C6 C 0.460087950 0.824540020 0.847258850 C7 C 0.491677910 0.723208980 0.841054520 C8 C 0.495876790 0.655833400 0.880793790 C9 C 0.515585720 0.516649490 0.934078720 C10 C 0.370527670 0.935716610 0.807311200 C11 C 0.326818340 0.927910970 0.767513210 C12 C 0.255702250 0.954092190 0.773649580 C13 C 0.136411670 0.987582090 0.764916970 C14 C 0.401188420 0.971483190 0.890393350 C15 C 0.459307810 1.047069300 0.871766310 C16 C 0.485111740 1.139246480 0.894758610 C17 C 0.538323380 1.197459900 0.871813960 C18 C 0.433569280 0.857433400 0.891731830 C19 C 0.437735210 0.790119260 0.931518800 C20 C 0.469296640 0.688803060 0.925370000 C21 C 0.344008930 0.968610150 0.851784180 C22 C 0.272876010 0.994820670 0.857977020 C23 C 0.229121990 0.987061860 0.818225520 H1 H 0.470526630 0.885481400 0.774113660 H2 H 0.559527330 1.046934080 0.769946630 H3 H 0.512156340 0.697808930 0.806706820 H4 H 0.347302760 0.902513980 0.733166640 H5 H 0.646307430 1.239928880 0.784882960 H6 H 0.546517150 0.504710850 0.862288090 H7 H 0.199393770 0.935872610 0.707420190 H8 H 0.380592250 0.997035070 0.924937390 H9 H 0.464624270 1.164651570 0.929103160 H10 H 0.417252710 0.815527190 0.965864280 H11 H 0.252399410 1.020231140 0.892323780 H12 H 0.569214010 1.335554740 0.914171750 H13 H 0.469422410 0.600335070 0.991576830 H14 H 0.122299970 1.031496230 0.836709310 O1 O 0.664872760 1.396341210 0.849529120 O2 O 0.533796960 0.430676190 0.951194270 O3 O 0.077877260 0.996991340 0.747784620 N1 N 0.616740930 1.239604320 0.814709490 N2 N 0.523407720 0.551897850 0.887114850 N3 N 0.198710970 0.955165250 0.742257860 N4 N 0.575220390 1.291105710 0.884340840 N5 N 0.481887610 0.603399440 0.956746320 N6 N 0.157190650 1.006667060 0.811889320 #END data_T2_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,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 23.3709 _cell_length_b 18.9698 _cell_length_c 13.6871 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697990190 0.626358910 0.391859720 C2 C 0.754730170 0.655576470 0.353596500 C3 C 0.807478290 0.650817550 0.400329330 C4 C 0.854260350 0.680892340 0.353290620 C5 C 0.943208440 0.721204550 0.307425760 C6 C 0.656639220 0.688810140 0.395536530 C7 C 0.626892230 0.712010440 0.477548210 C8 C 0.591157020 0.770044760 0.465790710 C9 C 0.527813920 0.861947340 0.485034750 C10 C 0.675326620 0.577053160 0.312341340 C11 C 0.661315510 0.506277020 0.324389490 C12 C 0.641325120 0.470311190 0.242650950 C13 C 0.607043820 0.388727340 0.132737160 C14 C 0.687353540 0.688320170 0.225011090 C15 C 0.748942650 0.689289580 0.262813960 C16 C 0.795705870 0.719394570 0.215665570 C17 C 0.848459420 0.714683820 0.262297000 C18 C 0.650851690 0.722523580 0.304753480 C19 C 0.615119810 0.780588220 0.292882500 C20 C 0.585356050 0.803836500 0.374797040 C21 C 0.669539130 0.610766530 0.221558150 C22 C 0.649543080 0.574854530 0.139724900 C23 C 0.635524180 0.504102540 0.151657500 H1 H 0.702487350 0.600173510 0.462374820 H2 H 0.811945680 0.624774090 0.470437240 H3 H 0.631362900 0.685970580 0.547658080 H4 H 0.665789840 0.480241490 0.394501840 H5 H 0.930450760 0.666802190 0.439469520 H6 H 0.550151650 0.795647820 0.602068510 H7 H 0.622701220 0.362417500 0.279538970 H8 H 0.682859940 0.714507650 0.154496800 H9 H 0.791234200 0.745424990 0.145549140 H10 H 0.610651320 0.806622180 0.222768010 H11 H 0.645077960 0.600892980 0.069612930 H12 H 0.913625800 0.764811400 0.175550900 H13 H 0.533325440 0.893656440 0.338149540 H14 H 0.605875030 0.460427180 0.015620670 O1 O 0.993930270 0.734135760 0.307222320 O2 O 0.494427390 0.903360550 0.520782260 O3 O 0.589723830 0.334340700 0.097159630 N1 N 0.911746590 0.685629900 0.378635310 N2 N 0.556026440 0.806156700 0.530731380 N3 N 0.623870930 0.400927320 0.229051000 N4 N 0.902685050 0.738414850 0.236495950 N5 N 0.546965120 0.858942010 0.388592150 N6 N 0.614809630 0.453712490 0.086911490 #END data_T2_01757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.028 _cell_length_b 14.3071 _cell_length_c 16.3737 _cell_angle_alpha 90.0 _cell_angle_beta 128.7118 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872447660 0.699257280 0.692961190 C2 C 0.867953180 0.650223580 0.607424480 C3 C 0.868669960 0.693931180 0.531900270 C4 C 0.864076040 0.636710230 0.460646450 C5 C 0.857891380 0.575168220 0.327255460 C6 C 0.767309760 0.666162470 0.679750840 C7 C 0.683367620 0.723275410 0.665041670 C8 C 0.594105980 0.679461360 0.654628910 C9 C 0.431679340 0.642664640 0.633536620 C10 C 0.975647410 0.658585620 0.796946740 C11 C 1.066905790 0.709323410 0.880762770 C12 C 1.152890400 0.659132800 0.968893910 C13 C 1.313899320 0.610566670 1.129670450 C14 C 0.863018300 0.519684550 0.700604170 C15 C 0.862822740 0.552517880 0.611583230 C16 C 0.858233910 0.495184760 0.540359480 C17 C 0.858933720 0.538777380 0.464814870 C18 C 0.762179100 0.568456150 0.683909460 C19 C 0.672931470 0.524526890 0.673500810 C20 C 0.588963290 0.581528320 0.658797110 C21 C 0.970516930 0.560879220 0.801105450 C22 C 1.056469450 0.510576010 0.889221790 C23 C 1.147748150 0.561200160 0.973062410 H1 H 0.876431590 0.775149290 0.689727600 H2 H 0.872643000 0.769390180 0.528699260 H3 H 0.687335570 0.798734090 0.661832420 H4 H 1.070867460 0.784781800 0.877543860 H5 H 0.866182680 0.720089380 0.352436820 H6 H 0.475991100 0.781883040 0.632848940 H7 H 1.283665100 0.752495100 1.087039450 H8 H 0.859032120 0.443792110 0.703831060 H9 H 0.854282510 0.419725820 0.543581650 H10 H 0.668975030 0.449067620 0.676714890 H11 H 1.052506380 0.435116390 0.892426410 H12 H 0.851267650 0.436044060 0.364526650 H13 H 0.461076700 0.497837740 0.644941010 H14 H 1.268748840 0.468449770 1.099130160 O1 O 0.855896190 0.568223480 0.252441760 O2 O 0.343413060 0.649385760 0.620757280 O3 O 1.404243210 0.610785780 1.217298400 N1 N 0.863334520 0.656585360 0.377095750 N2 N 0.498346000 0.714385490 0.639374110 N3 N 1.253810890 0.686899490 1.064227390 N4 N 0.855301850 0.503606380 0.383607220 N5 N 0.490312840 0.561406440 0.645884880 N6 N 1.245778080 0.533920270 1.070738400 #END data_T2_01758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.399 _cell_length_b 26.3517 _cell_length_c 12.3908 _cell_angle_alpha 90.0 _cell_angle_beta 75.9558 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248046490 0.564659860 0.987953170 C2 C 0.339089160 0.580665240 0.979164520 C3 C 0.409674230 0.549901370 0.945415380 C4 C 0.487379230 0.571685620 0.942950660 C5 C 0.627688330 0.588944980 0.924764250 C6 C 0.200244780 0.575629080 1.107851900 C7 C 0.154061990 0.540627400 1.182344870 C8 C 0.114967030 0.558175400 1.288139330 C9 C 0.039712360 0.567617690 1.469735970 C10 C 0.213443370 0.601626650 0.914887780 C11 C 0.178390890 0.588486020 0.827100400 C12 C 0.150436230 0.627899890 0.770569980 C13 C 0.095746720 0.677697910 0.652577720 C14 C 0.260680960 0.658159530 1.043606530 C15 C 0.345963440 0.631538520 1.009445550 C16 C 0.423657640 0.653384380 1.007010990 C17 C 0.494269530 0.622677170 0.973302010 C18 C 0.207119120 0.626502680 1.138133250 C19 C 0.168045710 0.644111500 1.243941070 C20 C 0.121857340 0.609167020 1.318491080 C21 C 0.220317760 0.652500300 0.945168970 C22 C 0.192374450 0.691969510 0.888696500 C23 C 0.157326470 0.678891360 0.800921220 H1 H 0.242709640 0.525144100 0.964432880 H2 H 0.404360940 0.510613120 0.922020450 H3 H 0.148753900 0.501338200 1.158953160 H4 H 0.173088680 0.549195640 0.803712810 H5 H 0.586150110 0.516895360 0.888437330 H6 H 0.047849630 0.497371360 1.387356140 H7 H 0.099170680 0.598148890 0.639240560 H8 H 0.266023260 0.697674690 1.067127400 H9 H 0.428963040 0.692675870 1.030388370 H10 H 0.173356220 0.683402040 1.267321660 H11 H 0.197690430 0.731258920 0.912081660 H12 H 0.606134950 0.664791690 0.976468810 H13 H 0.067832560 0.645267970 1.475387610 H14 H 0.119153850 0.746045280 0.727273680 O1 O 0.703269140 0.584396650 0.906340350 O2 O -0.003761120 0.558754700 1.561632450 O3 O 0.063656420 0.691119060 0.579025750 N1 N 0.568673250 0.552347590 0.914122620 N2 N 0.065164510 0.534083490 1.380809620 N3 N 0.113145250 0.628347850 0.681059310 N4 N 0.579436400 0.632000510 0.961533840 N5 N 0.075928070 0.613736350 1.428221220 N6 N 0.123908820 0.708000850 0.728470620 #END data_T2_01759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.6677 _cell_length_b 12.6202 _cell_length_c 45.8877 _cell_angle_alpha 90.0 _cell_angle_beta 100.3166 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015542480 0.066406920 0.588776510 C2 C 0.053125870 0.170500510 0.578600080 C3 C 0.010377850 0.233120920 0.555115490 C4 C 0.055962400 0.325378780 0.549368410 C5 C 0.101537490 0.482705950 0.531012240 C6 C 0.090880360 -0.016685230 0.587823700 C7 C 0.079890600 -0.111494960 0.572092990 C8 C 0.157237950 -0.176704260 0.574104780 C9 C 0.261424430 -0.309988320 0.570071080 C10 C 0.010085570 0.081451110 0.621497190 C11 C -0.068847380 0.069201520 0.634078170 C12 C -0.059461680 0.086581140 0.664407490 C13 C -0.080705270 0.105728610 0.712636000 C14 C 0.172698590 0.119111350 0.620345540 C15 C 0.138634630 0.199176910 0.595776850 C16 C 0.184314100 0.291452750 0.590055300 C17 C 0.141669940 0.354121910 0.566585130 C18 C 0.176389750 0.011991330 0.605000570 C19 C 0.253828670 -0.053162320 0.607033140 C20 C 0.242945810 -0.147961200 0.591321470 C21 C 0.095594950 0.110127810 0.638674080 C22 C 0.105089810 0.127533630 0.669018080 C23 C 0.026245650 0.115324190 0.681624190 H1 H -0.050875400 0.044135110 0.575433850 H2 H -0.055665510 0.210973750 0.541852390 H3 H 0.013849260 -0.133638670 0.558828020 H4 H -0.134886280 0.047061440 0.620810950 H5 H -0.023383570 0.408072980 0.512259740 H6 H 0.122990600 -0.317645360 0.548020680 H7 H -0.190229370 0.062967010 0.678535040 H8 H 0.239117400 0.141387990 0.633686740 H9 H 0.250348990 0.313600320 0.603323660 H10 H 0.319865560 -0.031011400 0.620299650 H11 H 0.171129380 0.149687670 0.682282420 H12 H 0.225203420 0.491439920 0.562195190 H13 H 0.371577460 -0.234280140 0.597956630 H14 H 0.058358260 0.146331730 0.728470640 O1 O 0.103040250 0.561650920 0.516121590 O2 O 0.295290110 -0.391537620 0.563094160 O3 O -0.116105200 0.108384310 0.734514680 N1 N 0.033525950 0.404240110 0.528133880 N2 N 0.170445910 -0.274579620 0.561580750 N3 N -0.122527440 0.081405290 0.683662860 N4 N 0.167407970 0.449139190 0.555027790 N5 N 0.304328210 -0.229680310 0.588474520 N6 N 0.011354820 0.126304800 0.710556700 #END data_T2_01760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.0337 _cell_length_b 12.7118 _cell_length_c 20.3413 _cell_angle_alpha 52.7332 _cell_angle_beta 64.1795 _cell_angle_gamma 68.2124 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431945970 0.669324310 0.210929910 C2 C 0.348600010 0.765469820 0.242881440 C3 C 0.449221060 0.829206090 0.246806880 C4 C 0.347008420 0.913325540 0.277975020 C5 C 0.246920810 1.059661850 0.323623810 C6 C 0.351567730 0.539509020 0.284704250 C7 C 0.454685250 0.413197600 0.323815420 C8 C 0.354966250 0.307229510 0.390168970 C9 C 0.259485300 0.102759580 0.500741050 C10 C 0.348878650 0.727793370 0.138324500 C11 C 0.449733280 0.759850430 0.054345250 C12 C 0.347752540 0.812299230 -0.002422440 C13 C 0.248096520 0.900209210 -0.119082560 C14 C 0.071058110 0.705572950 0.259379620 C15 C 0.152240570 0.785192650 0.269242890 C16 C 0.049799790 0.869325140 0.300429650 C17 C 0.150192470 0.933094300 0.304397710 C18 C 0.155207020 0.559231870 0.311065990 C19 C 0.055259780 0.453317260 0.377438780 C20 C 0.158149880 0.326998020 0.416591980 C21 C 0.152517800 0.747516430 0.164686140 C22 C 0.050310060 0.799969570 0.107968460 C23 C 0.150937020 0.832067970 0.024000150 H1 H 0.584466780 0.654006550 0.190455230 H2 H 0.600871050 0.813978680 0.226439090 H3 H 0.606335250 0.397971230 0.303452410 H4 H 0.601383440 0.744624760 0.033987990 H5 H 0.532731250 0.999543020 0.277828250 H6 H 0.544234240 0.123494990 0.439973240 H7 H 0.533807120 0.853583510 -0.127471670 H8 H -0.081462750 0.720894370 0.279857110 H9 H -0.101850390 0.884562670 0.320780230 H10 H -0.096390400 0.468555740 0.397794070 H11 H -0.101340240 0.815208100 0.128329700 H12 H -0.038115480 1.056880540 0.354465050 H13 H -0.026612750 0.180831120 0.516609220 H14 H -0.037040000 0.910918330 -0.050834300 O1 O 0.245993090 1.135015400 0.341536640 O2 O 0.261101250 -0.015617610 0.554496100 O3 O 0.247406230 0.943319420 -0.190805680 N1 N 0.401299890 0.990758650 0.290267530 N2 N 0.412059360 0.171318440 0.441944190 N3 N 0.402306800 0.854189760 -0.088825350 N4 N 0.093857580 1.021639060 0.331541860 N5 N 0.104616900 0.202198850 0.483218980 N6 N 0.094864060 0.885070500 -0.047550780 #END data_T2_01761 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 17.8819 _cell_length_b 13.2478 _cell_length_c 12.2174 _cell_angle_alpha 90.0 _cell_angle_beta 122.7501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.736295720 0.346425640 0.219230520 C2 C 0.790768930 0.330251860 0.158091680 C3 C 0.835613130 0.404727250 0.135220080 C4 C 0.881634260 0.374552950 0.078459300 C5 C 0.966045550 0.364558070 -0.011531690 C6 C 0.643256680 0.305524870 0.121214750 C7 C 0.564032590 0.359207990 0.067310550 C8 C 0.485960000 0.308231610 -0.020476300 C9 C 0.341357730 0.259844250 -0.167707370 C10 C 0.776295150 0.276158940 0.337195370 C11 C 0.808968580 0.305155420 0.464903060 C12 C 0.842827170 0.229489030 0.558772150 C13 C 0.904808650 0.135534580 0.746803910 C14 C 0.738380440 0.160216620 0.158971890 C15 C 0.791903190 0.228935290 0.125305070 C16 C 0.837920450 0.198635930 0.068527580 C17 C 0.882771210 0.273000850 0.045596510 C18 C 0.644390850 0.204207690 0.088427720 C19 C 0.566340070 0.153114550 0.000617290 C20 C 0.487096730 0.206679340 -0.053339550 C21 C 0.777429450 0.174841670 0.304408490 C22 C 0.811275830 0.099063170 0.398209940 C23 C 0.843964130 0.127937110 0.525909510 H1 H 0.735415740 0.425123530 0.244694750 H2 H 0.834740910 0.482971950 0.160555110 H3 H 0.563160610 0.437455020 0.092637490 H4 H 0.808096530 0.383405270 0.490220310 H5 H 0.945072350 0.502429520 0.053081970 H6 H 0.373168640 0.406560720 -0.089886590 H7 H 0.889022490 0.292761080 0.747339140 H8 H 0.739262520 0.081520690 0.133502510 H9 H 0.838800660 0.120385490 0.043219680 H10 H 0.567220460 0.074866390 -0.024698580 H11 H 0.812155700 0.020817600 0.372884180 H12 H 0.948369940 0.207886970 -0.042233880 H13 H 0.376465400 0.112017370 -0.185200860 H14 H 0.892318280 -0.001781980 0.652022780 O1 O 1.012346510 0.387078660 -0.052153420 O2 O 0.261188260 0.261157570 -0.239920840 O3 O 0.938737180 0.111692080 0.859718460 N1 N 0.932308120 0.427891450 0.042973070 N2 N 0.397358430 0.338221320 -0.090772220 N3 N 0.879852440 0.231771270 0.692345810 N4 N 0.934084130 0.269258890 -0.008361180 N5 N 0.399134390 0.179588880 -0.142107250 N6 N 0.881628620 0.073138630 0.641011130 #END data_T2_01762 loop_ _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 19.3993 _cell_length_b 39.0071 _cell_length_c 9.779 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134760620 0.355744320 0.779248380 C2 C 0.092311860 0.336284080 0.885794100 C3 C 0.099937180 0.338560110 1.027017220 C4 C 0.056071200 0.318692740 1.106927580 C5 C -0.002398970 0.291686840 1.281188350 C6 C 0.166372520 0.328515020 0.685762920 C7 C 0.236289730 0.324253130 0.658761590 C8 C 0.254726350 0.297849080 0.570399070 C9 C 0.311234520 0.258784120 0.434099040 C10 C 0.082942330 0.375501160 0.691548360 C11 C 0.082691150 0.410748440 0.669458040 C12 C 0.030939700 0.423863260 0.586019000 C13 C -0.042092970 0.457733960 0.458812320 C14 C 0.043146700 0.316354440 0.670107540 C15 C 0.042464630 0.314852050 0.826410230 C16 C -0.001458750 0.294964460 0.906222830 C17 C 0.006108050 0.297210890 1.047405700 C18 C 0.116525030 0.307082790 0.626378740 C19 C 0.134892690 0.280657000 0.537966200 C20 C 0.204763230 0.276367090 0.510877100 C21 C 0.033094720 0.354068970 0.632164180 C22 C -0.018705220 0.367152510 0.548663210 C23 C -0.019023350 0.402381470 0.526497190 H1 H 0.173478850 0.372390940 0.825378470 H2 H 0.138431570 0.355115230 1.072872860 H3 H 0.274784750 0.340806490 0.704625340 H4 H 0.121187110 0.427299680 0.715331010 H5 H 0.077776220 0.326589080 1.320482030 H6 H 0.364907740 0.296468900 0.544958800 H7 H 0.041430200 0.478605380 0.567615740 H8 H 0.004427940 0.299706680 0.623985710 H9 H -0.039959450 0.278415260 0.860354010 H10 H 0.096392620 0.264106050 0.492105290 H11 H -0.057204170 0.350599380 0.502810850 H12 H -0.067137280 0.264282860 1.147844520 H13 H 0.219994410 0.234163010 0.372318340 H14 H -0.103482520 0.416299010 0.394975670 O1 O -0.020892630 0.282704850 1.393855830 O2 O 0.356234700 0.243146660 0.375244590 O3 O -0.068635720 0.482370590 0.405018850 N1 N 0.049743410 0.314841350 1.247725650 N2 N 0.318322970 0.286664170 0.522327490 N3 N 0.015761340 0.457029690 0.543485890 N4 N -0.028303040 0.281284980 1.154747650 N5 N 0.240276580 0.253107610 0.429350060 N6 N -0.062285270 0.423473210 0.450508370 #END data_T2_01763 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 15.4006 _cell_length_b 9.932 _cell_length_c 24.423 _cell_angle_alpha 90.0 _cell_angle_beta 125.7261 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812680530 0.700290720 0.515946450 C2 C 0.817863320 0.546480210 0.516029550 C3 C 0.906205180 0.467868220 0.561980980 C4 C 0.894759550 0.328949680 0.553432690 C5 C 0.917212700 0.098882250 0.561443330 C6 C 0.779728750 0.745575920 0.446374510 C7 C 0.836005540 0.834402330 0.433740310 C8 C 0.792479610 0.862968050 0.366594200 C9 C 0.755722190 0.942008380 0.266465440 C10 C 0.719014050 0.735478130 0.519127570 C11 C 0.724248360 0.815767090 0.567682480 C12 C 0.629671120 0.835783230 0.561743780 C13 C 0.498695100 0.899037470 0.574580790 C14 C 0.635112040 0.593041510 0.418976610 C15 C 0.721248010 0.488126020 0.463268150 C16 C 0.709676910 0.349167720 0.454657330 C17 C 0.797919630 0.270459780 0.500548670 C18 C 0.683112900 0.687221300 0.393612720 C19 C 0.639475290 0.715700330 0.326415570 C20 C 0.695639590 0.804478010 0.313709940 C21 C 0.622398080 0.677123410 0.466365830 C22 C 0.527719240 0.697065870 0.460358230 C23 C 0.532831370 0.777293510 0.508859880 H1 H 0.887727530 0.745612950 0.556928820 H2 H 0.980816380 0.512942340 0.602731530 H3 H 0.910621040 0.879468580 0.474490520 H4 H 0.798868940 0.860824490 0.608432160 H5 H 1.041314420 0.229992340 0.630195280 H6 H 0.893463830 1.001887040 0.360142710 H7 H 0.658165790 0.962515460 0.642228350 H8 H 0.560068540 0.547711200 0.377994910 H9 H 0.635054700 0.304106100 0.413911920 H10 H 0.564857300 0.670631040 0.285669820 H11 H 0.453106100 0.651988210 0.419611670 H12 H 0.760439210 0.060347450 0.476809960 H13 H 0.612587320 0.832244880 0.206757020 H14 H 0.377289920 0.792872860 0.488842080 O1 O 0.956350980 -0.012018610 0.580469280 O2 O 0.762152230 1.001826280 0.225773440 O3 O 0.453108310 0.950098900 0.596278480 N1 N 0.965071640 0.223262860 0.589250290 N2 N 0.826782070 0.945267220 0.336646520 N3 N 0.606682510 0.908474260 0.600491890 N4 N 0.813799870 0.131896990 0.506641210 N5 N 0.675510600 0.853900710 0.254037330 N6 N 0.455410790 0.817107670 0.517882760 #END data_T2_01764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.509 _cell_length_b 15.1849 _cell_length_c 23.1696 _cell_angle_alpha 90.0 _cell_angle_beta 141.4017 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416296730 0.331330240 0.293123510 C2 C 0.231661460 0.380767650 0.215503540 C3 C 0.056459930 0.348081470 0.161688590 C4 C -0.095088050 0.403640540 0.094262040 C5 C -0.385131140 0.467647470 -0.024256400 C6 C 0.505436550 0.331847960 0.267764480 C7 C 0.560473680 0.258015510 0.257890310 C8 C 0.639232800 0.272422270 0.234425050 C9 C 0.774245070 0.260482250 0.197052080 C10 C 0.540636060 0.388748290 0.379578230 C11 C 0.625206130 0.362771410 0.463708340 C12 C 0.733490060 0.425046580 0.534266290 C13 C 0.922983560 0.501453830 0.670419430 C14 C 0.458461590 0.488338680 0.268943780 C15 C 0.254603770 0.466196100 0.202347510 C16 C 0.103127140 0.521854340 0.134927250 C17 C -0.072092490 0.489267620 0.081075420 C18 C 0.528378860 0.417276920 0.254608220 C19 C 0.607140990 0.431790240 0.231128550 C20 C 0.662228310 0.358049450 0.221238170 C21 C 0.563578320 0.474177370 0.366422030 C22 C 0.671873310 0.536545080 0.436946670 C23 C 0.756485680 0.510673470 0.521079760 H1 H 0.398470230 0.264974440 0.303339560 H2 H 0.038754000 0.282106490 0.171858830 H3 H 0.542754740 0.192040030 0.268053380 H4 H 0.607472350 0.296795170 0.473863010 H5 H -0.348976690 0.338586100 0.020665220 H6 H 0.712452540 0.148926360 0.223283200 H7 H 0.848575760 0.369539940 0.656634610 H8 H 0.476275460 0.554694780 0.258722040 H9 H 0.120857020 0.587833730 0.124776040 H10 H 0.624858160 0.497769130 0.220970300 H11 H 0.689576430 0.602523190 0.426780120 H12 H -0.282280570 0.586939600 -0.017581650 H13 H 0.779153050 0.397279840 0.185038200 H14 H 0.915275250 0.617893030 0.618388340 O1 O -0.551651870 0.479351300 -0.086064990 O2 O 0.842485570 0.230246580 0.180071390 O3 O 1.021251990 0.520010430 0.749243460 N1 N -0.284922090 0.392467030 0.029909800 N2 N 0.707899330 0.215061390 0.219422630 N3 N 0.835273500 0.421410400 0.624779990 N4 N -0.249001070 0.526223400 0.009311290 N5 N 0.743819340 0.348817750 0.198823500 N6 N 0.871193670 0.555166990 0.604181050 #END data_T2_01765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 21.1334 _cell_length_b 21.685 _cell_length_c 12.5599 _cell_angle_alpha 122.4087 _cell_angle_beta 84.6448 _cell_angle_gamma 47.3794 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.929585360 0.849298230 0.303296250 C2 C 0.888578380 0.810726830 0.257608160 C3 C 0.766188290 0.905297260 0.376107080 C4 C 0.748222760 0.848976640 0.308145520 C5 C 0.669473110 0.810903030 0.264139250 C6 C 1.035000430 0.742724550 0.271668080 C7 C 1.035753360 0.780099910 0.402002300 C8 C 1.140964430 0.666570500 0.345867650 C9 C 1.289541860 0.522922880 0.323682080 C10 C 0.992252220 0.810853740 0.153717470 C11 C 0.957027410 0.905529390 0.184870730 C12 C 1.026243660 0.849318460 0.029533200 C13 C 1.108384860 0.811458820 -0.175740990 C14 C 1.115409830 0.580825350 -0.028482450 C15 C 0.989685810 0.664650450 0.077086930 C16 C 0.971854060 0.608158490 0.008902950 C17 C 0.849565190 0.702560680 0.127204590 C18 C 1.136108490 0.596647180 0.091145810 C19 C 1.241421100 0.482958080 0.034794370 C20 C 1.242307130 0.520154130 0.164926550 C21 C 1.093360280 0.664776340 -0.026805020 C22 C 1.162694130 0.608389120 -0.182335040 C23 C 1.127585900 0.702902830 -0.151407390 H1 H 0.851048470 0.962762410 0.443516390 H2 H 0.688104620 1.018115500 0.515517490 H3 H 0.957665470 0.892917980 0.541417400 H4 H 0.878934790 1.018347150 0.324291550 H5 H 0.552336080 1.015138230 0.515830390 H6 H 1.120016170 0.751491990 0.570335990 H7 H 0.954146420 1.015652550 0.113119850 H8 H 1.193941870 0.467361920 -0.168699500 H9 H 1.049942050 0.495344860 -0.130522710 H10 H 1.319505010 0.370144230 -0.104626690 H11 H 1.240773870 0.495574570 -0.321750570 H12 H 0.846270420 0.590472080 -0.008972120 H13 H 1.413952390 0.326825310 0.045532240 H14 H 1.248082760 0.590985270 -0.411682860 O1 O 0.598002680 0.830305370 0.289797990 O2 O 1.343619720 0.484023490 0.361380070 O3 O 1.125749780 0.830985320 -0.239141350 N1 N 0.641035860 0.911494730 0.387246800 N2 N 1.172027790 0.664883470 0.438238740 N3 N 1.016901630 0.911962490 0.010570500 N4 N 0.799340910 0.682781260 0.104602500 N5 N 1.330332590 0.436169840 0.155594720 N6 N 1.175206530 0.683248770 -0.272073990 #END data_T2_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 22.4309 _cell_length_b 15.4698 _cell_length_c 17.0349 _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 0.194748580 0.190370640 0.747124080 C2 C 0.153678720 0.189045880 0.818800000 C3 C 0.118862060 0.119609470 0.843235400 C4 C 0.084382150 0.131337190 0.910277610 C5 C 0.020586120 0.117549670 1.015403520 C6 C 0.174294830 0.266590700 0.696653650 C7 C 0.156808610 0.262373240 0.618357850 C8 C 0.139670160 0.339335940 0.582646350 C9 C 0.107887200 0.445938600 0.498137740 C10 C 0.256705730 0.214232600 0.777753490 C11 C 0.308508430 0.165973070 0.767677860 C12 C 0.360673720 0.198878660 0.800208390 C13 C 0.456796080 0.224167760 0.841650710 C14 C 0.195371400 0.334789200 0.822917300 C15 C 0.154017710 0.267624200 0.860039090 C16 C 0.119551470 0.279448170 0.927121330 C17 C 0.084721920 0.210098150 0.951612610 C18 C 0.174633720 0.345169550 0.737892980 C19 C 0.157497960 0.422213540 0.702244800 C20 C 0.140009780 0.418097160 0.623981330 C21 C 0.257044680 0.292811440 0.818992950 C22 C 0.309197710 0.325812560 0.851564190 C23 C 0.361013550 0.277639460 0.841543310 H1 H 0.194483570 0.129334680 0.715093210 H2 H 0.118606740 0.058922000 0.811387190 H3 H 0.156548760 0.201684880 0.586511140 H4 H 0.308243230 0.105283740 0.735832590 H5 H 0.034837350 0.015584680 0.935992770 H6 H 0.114767710 0.316226780 0.462432540 H7 H 0.434184620 0.113186860 0.776932840 H8 H 0.195632980 0.395823530 0.854950810 H9 H 0.119819550 0.340133840 0.958972160 H10 H 0.157761590 0.482898360 0.734097060 H11 H 0.309456040 0.386496780 0.883417580 H12 H 0.035822690 0.244023680 1.055881250 H13 H 0.115754190 0.544666500 0.582320110 H14 H 0.435170210 0.341626980 0.896819920 O1 O -0.014737840 0.088188530 1.062044390 O2 O 0.090252380 0.483063620 0.440051970 O3 O 0.509782080 0.216378850 0.853135240 N1 N 0.045391920 0.076867000 0.950025900 N2 N 0.120149360 0.358081540 0.507067550 N3 N 0.418929180 0.168175300 0.801223760 N4 N 0.045922720 0.199897960 1.014594510 N5 N 0.120679780 0.481112530 0.571636270 N6 N 0.419459750 0.291206320 0.865792660 #END data_T2_01767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.1156 _cell_length_b 20.8877 _cell_length_c 22.763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655551390 0.614537200 0.074381970 C2 C 0.752112110 0.606072290 0.037502020 C3 C 0.761890050 0.619832320 -0.022055580 C4 C 0.856551870 0.608802250 -0.047704260 C5 C 0.994198670 0.599255610 -0.109852590 C6 C 0.632894260 0.549023870 0.101430040 C7 C 0.542406390 0.514796940 0.095632960 C8 C 0.536779120 0.455773910 0.123762430 C9 C 0.489336340 0.357662900 0.160868020 C10 C 0.684915660 0.658367250 0.125490240 C11 C 0.638197400 0.716092960 0.139908980 C12 C 0.676355460 0.749047010 0.188255160 C13 C 0.709726710 0.820689520 0.262670370 C14 C 0.806559610 0.570439080 0.134735930 C15 C 0.834275740 0.582078490 0.070340770 C16 C 0.929021960 0.571025720 0.044742660 C17 C 0.938906550 0.584752700 -0.014789180 C18 C 0.715058400 0.525029830 0.134268950 C19 C 0.709540180 0.465989840 0.162431820 C20 C 0.619133900 0.431724120 0.156677520 C21 C 0.767079930 0.634373290 0.158329170 C22 C 0.805330140 0.667286010 0.206707450 C23 C 0.758709950 0.724997540 0.221170200 H1 H 0.591733050 0.633173720 0.048873020 H2 H 0.698433570 0.638368410 -0.047413170 H3 H 0.478952570 0.533330540 0.070271620 H4 H 0.574746410 0.734623480 0.114543310 H5 H 0.852532440 0.633561700 -0.139468090 H6 H 0.390326030 0.412386220 0.108382290 H7 H 0.592109250 0.836288570 0.201570340 H8 H 0.870381360 0.551801550 0.160241450 H9 H 0.992477280 0.552500670 0.070108030 H10 H 0.772998080 0.447462320 0.187793520 H11 H 0.868790640 0.648755190 0.232065060 H12 H 1.091394770 0.563808080 -0.044001050 H13 H 0.629187250 0.342632840 0.203850550 H14 H 0.830970310 0.766534200 0.297038230 O1 O 1.047472430 0.600624240 -0.153261290 O2 O 0.440390760 0.310128610 0.172279660 O3 O 0.705427850 0.866898680 0.294670370 N1 N 0.892074690 0.617073750 -0.104755290 N2 N 0.459738690 0.410185020 0.127073490 N3 N 0.648462040 0.806685050 0.214250740 N4 N 1.020719310 0.579506460 -0.053339280 N5 N 0.588383550 0.372617440 0.178489220 N6 N 0.777107100 0.769117640 0.265666570 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.0393 _cell_length_b 9.9479 _cell_length_c 32.3638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396702030 0.393267970 0.401540380 C2 C 0.464184180 0.497839050 0.382996310 C3 C 0.450993330 0.636489850 0.383494480 C4 C 0.520922170 0.714911980 0.364879920 C5 C 0.613685930 0.885951660 0.338860800 C6 C 0.370861740 0.297436220 0.366316970 C7 C 0.279179810 0.267549300 0.352782050 C8 C 0.270602930 0.177385790 0.320134950 C9 C 0.218483480 0.037288140 0.268224210 C10 C 0.456194670 0.311209750 0.432065310 C11 C 0.436285690 0.292950590 0.473817480 C12 C 0.499502550 0.214428850 0.496471280 C13 C 0.579888130 0.095823780 0.546623610 C14 C 0.544585530 0.286057600 0.367544590 C15 C 0.544647720 0.439505540 0.364499220 C16 C 0.614666950 0.517832070 0.345868880 C17 C 0.601572810 0.656442930 0.346339840 C18 C 0.451325740 0.239102410 0.347819690 C19 C 0.442855240 0.148890530 0.315156040 C20 C 0.351253610 0.118916620 0.301594710 C21 C 0.536658820 0.252875970 0.413568070 C22 C 0.599960060 0.174292350 0.436191610 C23 C 0.580153020 0.155959860 0.477931260 H1 H 0.334203160 0.438582070 0.415907210 H2 H 0.388853120 0.681534830 0.397783900 H3 H 0.217039690 0.312602030 0.367069230 H4 H 0.374145420 0.338012120 0.488101980 H5 H 0.484639820 0.924582320 0.369608540 H6 H 0.122830720 0.147618380 0.304943520 H7 H 0.453705970 0.201239170 0.559816200 H8 H 0.607085670 0.240751540 0.353176420 H9 H 0.676812380 0.472775000 0.331587340 H10 H 0.505000730 0.103841030 0.300872290 H11 H 0.662105240 0.129251010 0.421905100 H12 H 0.718559650 0.754998410 0.315834630 H13 H 0.356750160 -0.021968420 0.251170000 H14 H 0.687624830 0.031652700 0.506042050 O1 O 0.642644340 0.996549630 0.329611490 O2 O 0.167431850 -0.023953380 0.244681640 O3 O 0.602020080 0.046489720 0.579440080 N1 N 0.530149440 0.853135650 0.359908340 N2 N 0.191718930 0.126389230 0.299417590 N3 N 0.501196860 0.176510550 0.537817590 N4 N 0.656132230 0.761802230 0.330947250 N5 N 0.317701740 0.035056370 0.270456300 N6 N 0.627179930 0.085177610 0.508856380 #END data_T2_01769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.1109 _cell_length_b 19.829 _cell_length_c 25.5501 _cell_angle_alpha 90.0 _cell_angle_beta 119.9667 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397377300 0.567461800 0.648286090 C2 C 0.356418570 0.496607030 0.625223850 C3 C 0.400317500 0.436403760 0.654874090 C4 C 0.351115410 0.376922610 0.626259240 C5 C 0.300966930 0.266822880 0.598879920 C6 C 0.411764180 0.600939480 0.599103100 C7 C 0.502217500 0.628478220 0.606781640 C8 C 0.499574070 0.656764430 0.556191590 C9 C 0.535346310 0.708647700 0.488261200 C10 C 0.310658710 0.605739940 0.649645760 C11 C 0.316085850 0.637290670 0.699827960 C12 C 0.228394530 0.669584150 0.691753280 C13 C 0.107201350 0.728859600 0.702289370 C14 C 0.231721250 0.568775130 0.544623300 C15 C 0.266284910 0.497321750 0.568820840 C16 C 0.216973650 0.437857400 0.540142860 C17 C 0.260772160 0.377638970 0.569725130 C18 C 0.321630030 0.601654150 0.542699710 C19 C 0.318871700 0.629931750 0.492049210 C20 C 0.409230810 0.657480750 0.499657270 C21 C 0.220524400 0.606454590 0.593242360 C22 C 0.132741200 0.638744240 0.585096120 C23 C 0.138051460 0.670300540 0.635219300 H1 H 0.467388400 0.566904400 0.692096480 H2 H 0.469923520 0.435855980 0.698437160 H3 H 0.571825720 0.627925870 0.650343550 H4 H 0.385696880 0.636733120 0.743388460 H5 H 0.433129710 0.291243640 0.680661560 H6 H 0.647701850 0.695741490 0.579391400 H7 H 0.255733090 0.714228230 0.775334740 H8 H 0.161710970 0.569327980 0.500812430 H9 H 0.147357580 0.438413120 0.496584920 H10 H 0.249257810 0.630483000 0.448490130 H11 H 0.063130170 0.639290590 0.541535460 H12 H 0.171097480 0.293321200 0.516689470 H13 H 0.385669280 0.697820630 0.415419350 H14 H -0.006298650 0.716307070 0.611362210 O1 O 0.298218330 0.205824400 0.599370180 O2 O 0.580041220 0.737112720 0.466360200 O3 O 0.065214080 0.761385490 0.723720020 N1 N 0.373473670 0.309549820 0.642690010 N2 N 0.574185080 0.687902750 0.547961260 N3 N 0.207554940 0.705212890 0.731238340 N4 N 0.232350270 0.310668850 0.554379190 N5 N 0.433061830 0.689021420 0.459650280 N6 N 0.066431390 0.706331590 0.642927380 #END data_T2_01770 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 18.908 _cell_length_b 39.9219 _cell_length_c 15.0767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.444596060 0.671687910 0.297174810 C2 C 0.410979890 0.645525600 0.358147020 C3 C 0.339895540 0.643873150 0.381705770 C4 C 0.319668980 0.618034490 0.438184350 C5 C 0.260133250 0.580909140 0.528067420 C6 C 0.504023910 0.687998550 0.350787610 C7 C 0.511190610 0.722068700 0.368168740 C8 C 0.569236460 0.731959730 0.418459040 C9 C 0.654156150 0.760773920 0.496908100 C10 C 0.480677390 0.652111910 0.222611990 C11 C 0.468192110 0.655997330 0.132220840 C12 C 0.506575980 0.635694630 0.074714170 C13 C 0.555204760 0.608782150 -0.045784960 C14 C 0.535103100 0.628658260 0.355716520 C15 C 0.460224950 0.622113140 0.389999480 C16 C 0.440066430 0.596249050 0.446498070 C17 C 0.369028510 0.594567580 0.470110860 C18 C 0.553269280 0.664585950 0.382640420 C19 C 0.611362450 0.674444050 0.432961810 C20 C 0.618596120 0.708492830 0.450385840 C21 C 0.529922760 0.628699250 0.254464730 C22 C 0.568363450 0.608373010 0.197013670 C23 C 0.555935410 0.612227770 0.106640550 H1 H 0.406343730 0.689873050 0.272435740 H2 H 0.301865000 0.661953880 0.357096650 H3 H 0.473157220 0.740149250 0.343565650 H4 H 0.430155500 0.674077800 0.107624870 H5 H 0.207962690 0.620793380 0.464728970 H6 H 0.568695450 0.785460340 0.436194560 H7 H 0.478092110 0.646307470 -0.060630630 H8 H 0.573352240 0.610472450 0.380459890 H9 H 0.478100270 0.578166340 0.471089060 H10 H 0.649393520 0.656361190 0.457558710 H11 H 0.606391650 0.590290150 0.221617750 H12 H 0.351125390 0.552729760 0.557329110 H13 H 0.711859340 0.717396930 0.528793360 H14 H 0.621256040 0.578244300 0.031969500 O1 O 0.213626680 0.566886820 0.568888210 O2 O 0.687429840 0.783166270 0.531400940 O3 O 0.568421330 0.600395590 -0.121143030 N1 N 0.254582640 0.609186430 0.474157290 N2 N 0.592001530 0.763213070 0.447477570 N3 N 0.507268960 0.633059590 -0.017244180 N4 N 0.331686180 0.572529220 0.524029000 N5 N 0.669104920 0.726555860 0.497349840 N6 N 0.584372390 0.596402290 0.032627900 #END data_T2_01771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7383 _cell_length_b 28.7438 _cell_length_c 11.9253 _cell_angle_alpha 90.0 _cell_angle_beta 110.7215 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.533134120 0.870227410 0.975690020 C2 C 0.528533460 0.897927660 1.083829600 C3 C 0.627147790 0.932460410 1.144249430 C4 C 0.603979050 0.953655330 1.240928360 C5 C 0.614410100 0.998591510 1.403551600 C6 C 0.538607460 0.818912340 1.011009610 C7 C 0.645708150 0.786988750 1.010200740 C8 C 0.631014770 0.741712530 1.045624240 C9 C 0.657076030 0.663976150 1.095181400 C10 C 0.384051060 0.877611680 0.876301100 C11 C 0.361192740 0.895062790 0.762242210 C12 C 0.216511020 0.899177020 0.684393270 C13 C 0.002666780 0.912597610 0.524898970 C14 C 0.316422340 0.846488530 1.040154450 C15 C 0.410620220 0.885011280 1.118904560 C16 C 0.387296690 0.906186840 1.215596800 C17 C 0.485791650 0.940708940 1.276084850 C18 C 0.420693610 0.805995840 1.046084950 C19 C 0.405854600 0.760714980 1.081549040 C20 C 0.512827410 0.728766030 1.080781060 C21 C 0.266137020 0.864695240 0.911376380 C22 C 0.121340690 0.868789080 0.833590210 C23 C 0.098323810 0.886230670 0.719549600 H1 H 0.624724580 0.880260860 0.948449380 H2 H 0.718202830 0.942436990 1.117148670 H3 H 0.736769650 0.796966010 0.983109030 H4 H 0.452262050 0.905040700 0.735161080 H5 H 0.769780360 1.005517270 1.319135250 H6 H 0.808832690 0.699175110 1.036809510 H7 H 0.209730060 0.926796700 0.514737360 H8 H 0.224836270 0.836456590 1.067402350 H9 H 0.296221100 0.896212810 1.242673950 H10 H 0.314785380 0.750741590 1.108635060 H11 H 0.030279170 0.858816080 0.860686660 H12 H 0.426988830 0.967967490 1.421103780 H13 H 0.466039600 0.661624730 1.138775670 H14 H -0.133061590 0.889245930 0.616705080 O1 O 0.652803640 1.026981530 1.483650060 O2 O 0.704086220 0.624620190 1.112819940 O3 O -0.082792860 0.923591210 0.427121080 N1 N 0.679465820 0.988559880 1.319245900 N2 N 0.716006330 0.702013270 1.055179060 N3 N 0.155619500 0.914912360 0.566830500 N4 N 0.494847570 0.968336590 1.374163090 N5 N 0.531388570 0.681789980 1.110097060 N6 N -0.028998710 0.894689180 0.621748290 #END data_T2_01772 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 40.7485 _cell_length_b 40.7485 _cell_length_c 7.9711 _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 -0.138513560 0.326738240 0.444727460 C2 C -0.116801610 0.296142390 0.451380500 C3 C -0.099879640 0.282432310 0.316881440 C4 C -0.081358300 0.254441870 0.348836510 C5 C -0.047877560 0.209011450 0.335127720 C6 C -0.172190730 0.316204030 0.510216510 C7 C -0.201854730 0.319362540 0.425191670 C8 C -0.229929090 0.308247740 0.506642580 C9 C -0.282440400 0.293966460 0.584285130 C10 C -0.124602310 0.350505330 0.575140590 C11 C -0.114239490 0.382500680 0.544693160 C12 C -0.102274830 0.400228430 0.680729360 C13 C -0.080888810 0.439177800 0.859112360 C14 C -0.135671940 0.301343000 0.740917700 C15 C -0.115255510 0.282324850 0.612538050 C16 C -0.096734610 0.254325570 0.644697190 C17 C -0.079808580 0.240592220 0.510368730 C18 C -0.170644650 0.302386390 0.671375000 C19 C -0.198709620 0.291255450 0.753010750 C20 C -0.228379430 0.294398000 0.668174990 C21 C -0.123056180 0.336687700 0.736299230 C22 C -0.111094470 0.354393740 0.872510370 C23 C -0.100725110 0.386378830 0.842261260 H1 H -0.139714060 0.337469960 0.319547220 H2 H -0.101072460 0.293106820 0.192424780 H3 H -0.203047370 0.330034680 0.300729640 H4 H -0.115432010 0.393170070 0.420224790 H5 H -0.057663170 0.237971650 0.122649010 H6 H -0.272406330 0.315751310 0.350760210 H7 H -0.087880220 0.448686590 0.602350750 H8 H -0.134470580 0.290609370 0.866093420 H9 H -0.095539120 0.243657170 0.769166880 H10 H -0.197513960 0.280584720 0.877475190 H11 H -0.109898870 0.343720290 0.996968850 H12 H -0.053168340 0.197801920 0.591158250 H13 H -0.267911840 0.275582210 0.819271200 H14 H -0.083386060 0.408517090 1.070861060 O1 O -0.029816230 0.187747440 0.282955810 O2 O -0.311867550 0.289909530 0.582573300 O3 O -0.069501280 0.464508990 0.913014460 N1 N -0.061902270 0.234919880 0.245990830 N2 N -0.262769440 0.307669520 0.459353150 N3 N -0.090176930 0.432018030 0.694695890 N4 N -0.059481480 0.213285660 0.498317140 N5 N -0.260348650 0.286035080 0.711679130 N6 N -0.087756060 0.410383620 0.947022230 #END data_T2_01773 loop_ _symmetry_equiv_pos_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 14.9731 _cell_length_b 14.3998 _cell_length_c 13.0559 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649950610 0.604845940 0.456979190 C2 C 0.693006770 0.634534190 0.355900920 C3 C 0.781359350 0.619242990 0.327404500 C4 C 0.807761260 0.651763420 0.231745030 C5 C 0.883546120 0.690927150 0.084522200 C6 C 0.611992220 0.693290980 0.505112290 C7 C 0.632216420 0.727426970 0.602108120 C8 C 0.590466400 0.809378480 0.631969830 C9 C 0.540468140 0.939756540 0.716401870 C10 C 0.569449690 0.544862630 0.428218000 C11 C 0.553921360 0.454181780 0.460523380 C12 C 0.476415540 0.411284190 0.425672320 C13 C 0.360429380 0.311240570 0.390666000 C14 C 0.539695320 0.689896530 0.337502810 C15 C 0.633016610 0.680810230 0.290893810 C16 C 0.659331570 0.713374660 0.195171200 C17 C 0.747631650 0.698146990 0.166586730 C18 C 0.552001760 0.739567450 0.440104770 C19 C 0.510187480 0.821559630 0.469873260 C20 C 0.530336760 0.855762420 0.566811490 C21 C 0.509459170 0.591138980 0.363210350 C22 C 0.431893110 0.548314080 0.328289420 C23 C 0.416286010 0.457667630 0.360514180 H1 H 0.696549890 0.568902410 0.507471100 H2 H 0.827684300 0.583495480 0.377610250 H3 H 0.678546650 0.691683610 0.652311070 H4 H 0.600257750 0.418443490 0.510723390 H5 H 0.946348690 0.619979370 0.205439050 H6 H 0.632252940 0.847777830 0.783930360 H7 H 0.467443490 0.272372520 0.485700250 H8 H 0.493100780 0.725842200 0.287007010 H9 H 0.612995120 0.749105860 0.144965280 H10 H 0.463856190 0.857294950 0.419664650 H11 H 0.385567660 0.584054730 0.278078210 H12 H 0.771948440 0.754510870 0.016453250 H13 H 0.457850980 0.982308770 0.594945890 H14 H 0.293042110 0.406904830 0.296716130 O1 O 0.941999690 0.699747200 0.021212020 O2 O 0.529447390 0.998939150 0.781026500 O3 O 0.312988490 0.243180530 0.389310880 N1 N 0.889027220 0.648433030 0.180335950 N2 N 0.595236250 0.861519840 0.721442840 N3 N 0.441062850 0.323307190 0.442510150 N4 N 0.795099890 0.720887860 0.078553470 N5 N 0.501309330 0.933975110 0.619660140 N6 N 0.347135740 0.395762270 0.340727240 #END data_T2_01774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.6988 _cell_length_b 17.4338 _cell_length_c 11.6402 _cell_angle_alpha 90.0 _cell_angle_beta 111.5248 _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 0.174075840 0.619700850 0.516763000 C2 C 0.176808920 0.652225550 0.398237300 C3 C 0.177117530 0.729618340 0.369293620 C4 C 0.179801400 0.747564320 0.256310080 C5 C 0.183709680 0.806643700 0.084460880 C6 C 0.139379740 0.566527180 0.476078790 C7 C 0.108204500 0.571848510 0.512590290 C8 C 0.079400750 0.517701700 0.465086370 C9 C 0.025202320 0.443728810 0.414096910 C10 C 0.208937770 0.568002700 0.573759180 C11 C 0.236257920 0.574584420 0.692384820 C12 C 0.265965000 0.521703420 0.727010460 C13 C 0.319754680 0.450069470 0.827595250 C14 C 0.178307550 0.513909060 0.367278730 C15 C 0.179111420 0.594664050 0.316902930 C16 C 0.181801110 0.612530680 0.203848460 C17 C 0.182109280 0.689869010 0.174786630 C18 C 0.141682200 0.508965310 0.394743780 C19 C 0.112888140 0.454759740 0.347143240 C20 C 0.081708500 0.460006280 0.383562550 C21 C 0.211240290 0.510440810 0.492424160 C22 C 0.240941460 0.457496250 0.526938650 C23 C 0.268272890 0.464008200 0.645487260 H1 H 0.172287080 0.664413120 0.579935780 H2 H 0.175342720 0.774070520 0.432118520 H3 H 0.106428170 0.616304210 0.575407590 H4 H 0.234479660 0.619044130 0.755193290 H5 H 0.179728280 0.870047280 0.232901530 H6 H 0.034616390 0.537793130 0.534694330 H7 H 0.304280230 0.543611670 0.913232360 H8 H 0.180095690 0.469200350 0.304099630 H9 H 0.183582860 0.568072720 0.141042430 H10 H 0.114668370 0.410305210 0.284329750 H11 H 0.242719640 0.413045420 0.464116420 H12 H 0.186422000 0.702707390 -0.003550080 H13 H 0.041310250 0.370451910 0.298244710 H14 H 0.310973490 0.376270610 0.676781500 O1 O 0.185230830 0.855199860 0.012070130 O2 O -0.005361720 0.418800420 0.408466670 O3 O 0.348825460 0.426449600 0.905643430 N1 N 0.180831350 0.817249290 0.199509440 N2 N 0.045093100 0.506470040 0.481788010 N3 N 0.297324860 0.511897880 0.835878520 N4 N 0.184436460 0.727124540 0.072163310 N5 N 0.048698040 0.416345530 0.354441170 N6 N 0.300929930 0.421773270 0.708531770 #END data_T2_01775 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 18.1381 _cell_length_b 9.9702 _cell_length_c 23.7031 _cell_angle_alpha 90.0 _cell_angle_beta 44.1484 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.806157380 0.626615320 0.300246430 C2 C 0.796725080 0.778750430 0.312093870 C3 C 0.801388310 0.849315670 0.360134160 C4 C 0.791115220 0.988075210 0.362919960 C5 C 0.778653480 1.214403700 0.387835160 C6 C 0.705870140 0.581172550 0.324613880 C7 C 0.634108010 0.485574840 0.383193930 C8 C 0.547401710 0.458126870 0.396513200 C9 C 0.393894140 0.377704930 0.440858950 C10 C 0.897730710 0.602861090 0.208944600 C11 C 0.987312260 0.525546400 0.170263040 C12 C 1.061991770 0.516395690 0.086298080 C13 C 1.206338740 0.469749940 -0.048903250 C14 C 0.779600760 0.747901590 0.219705910 C15 C 0.782275670 0.844742200 0.268271590 C16 C 0.771996260 0.983552040 0.270993910 C17 C 0.776632290 1.054220460 0.318995780 C18 C 0.691420480 0.647164790 0.280791430 C19 C 0.604715650 0.619812850 0.294052790 C20 C 0.532918390 0.524272250 0.352589140 C21 C 0.883281200 0.668853460 0.165122040 C22 C 0.957919830 0.659783540 0.081122520 C23 C 1.047508910 0.582540730 0.042373940 H1 H 0.817379800 0.575360450 0.334286580 H2 H 0.812557680 0.798343830 0.393970900 H3 H 0.645272610 0.434610290 0.417035300 H4 H 0.998471000 0.474590010 0.204110000 H5 H 0.800860860 1.073935880 0.440728820 H6 H 0.448618930 0.307926210 0.489266160 H7 H 1.192413130 0.392224100 0.040894920 H8 H 0.768376200 0.799164120 0.185668810 H9 H 0.760846930 1.034513070 0.237142150 H10 H 0.593561610 0.670780980 0.260205580 H11 H 0.946759610 0.710759350 0.047280890 H12 H 0.758854210 1.265784390 0.313330930 H13 H 0.406612850 0.499772130 0.361867220 H14 H 1.150405330 0.584070330 -0.086502900 O1 O 0.775770940 1.321126040 0.413722150 O2 O 0.313131630 0.315011660 0.477465580 O3 O 1.290059490 0.425746370 -0.111438950 N1 N 0.792020830 1.087009760 0.403765470 N2 N 0.462530420 0.370509120 0.449174880 N3 N 1.158245110 0.449325500 0.029779520 N4 N 0.769397360 1.190333900 0.335152340 N5 N 0.439906460 0.473833850 0.380562150 N6 N 1.135621470 0.552650320 -0.038833480 #END data_T2_01776 loop_ _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 22.9143 _cell_length_b 45.3885 _cell_length_c 7.3185 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254130040 0.902253100 0.184787680 C2 C 0.297719320 0.919363420 0.067313110 C3 C 0.342661840 0.937166560 0.131910790 C4 C 0.377777810 0.950909860 0.002369490 C5 C 0.446874000 0.978053450 -0.151955370 C6 C 0.193460660 0.912438340 0.124666760 C7 C 0.150716820 0.924421420 0.237498510 C8 C 0.098126190 0.932339810 0.156201870 C9 C 0.005358410 0.948729050 0.090921540 C10 C 0.259248390 0.870006360 0.126182730 C11 C 0.271845340 0.846312860 0.240274640 C12 C 0.274613910 0.818546880 0.160237120 C13 C 0.284019880 0.769077760 0.097277950 C14 C 0.236633480 0.895018480 -0.160615140 C15 C 0.288199360 0.915427010 -0.120620840 C16 C 0.323297100 0.929159430 -0.250371990 C17 C 0.368235780 0.946964300 -0.186001380 C18 C 0.183940620 0.908501950 -0.063268410 C19 C 0.131351980 0.916414250 -0.144788360 C20 C 0.088584030 0.928394320 -0.032169420 C21 C 0.249728420 0.866069940 -0.061752610 C22 C 0.252480480 0.838305770 -0.142010060 C23 C 0.265071880 0.814601300 -0.028133330 H1 H 0.261525750 0.905311480 0.330762860 H2 H 0.350014880 0.940203480 0.277056040 H3 H 0.158071290 0.927460510 0.382641270 H4 H 0.279201260 0.849354540 0.385414780 H5 H 0.443686470 0.977064040 0.135082490 H6 H 0.039475880 0.950214610 0.357440380 H7 H 0.294602700 0.785747970 0.363249850 H8 H 0.229240120 0.891961730 -0.306592770 H9 H 0.315945820 0.926116200 -0.395513000 H10 H 0.124002060 0.913373160 -0.289931790 H11 H 0.245131710 0.835267250 -0.287156240 H12 H 0.416010690 0.965620370 -0.411270160 H13 H 0.011799200 0.938770400 -0.188911670 H14 H 0.266925620 0.774304190 -0.183102500 O1 O 0.487666000 0.994132400 -0.185166490 O2 O -0.043240220 0.958864070 0.106889490 O3 O 0.291858930 0.742849420 0.114515770 N1 N 0.425383060 0.969722790 0.018737170 N2 N 0.047293110 0.944612170 0.226722720 N3 N 0.285915710 0.790772140 0.232166930 N4 N 0.410477610 0.963559490 -0.275513230 N5 N 0.032387740 0.938449050 -0.067528050 N6 N 0.271010420 0.784608950 -0.062084070 #END data_T2_01777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 9.9214 _cell_length_b 20.5773 _cell_length_c 11.4811 _cell_angle_alpha 90.0 _cell_angle_beta 94.6519 _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 0.097372260 0.758460430 0.146537130 C2 C 0.179254640 0.720177180 0.062444590 C3 C 0.199720140 0.653260400 0.063784910 C4 C 0.277664300 0.627587610 -0.020521030 C5 C 0.396451770 0.562196490 -0.138711740 C6 C 0.193213510 0.809892890 0.202651970 C7 C 0.225436600 0.818427260 0.321917330 C8 C 0.315127640 0.868226700 0.355558830 C9 C 0.455574340 0.942124070 0.455040120 C10 C -0.010461580 0.795508410 0.070304570 C11 C -0.149497990 0.791927080 0.078254720 C12 C -0.231107090 0.829602840 0.000548610 C13 C -0.406809890 0.881121980 -0.105476830 C14 C 0.199598730 0.831863420 -0.005839770 C15 C 0.234875990 0.760115920 -0.020463780 C16 C 0.312861560 0.734500970 -0.104861890 C17 C 0.333414930 0.667619160 -0.103622230 C18 C 0.248835420 0.849831860 0.119743150 C19 C 0.338579300 0.899668570 0.153268660 C20 C 0.370878760 0.908258350 0.272457670 C21 C 0.045160210 0.835447370 -0.012604460 C22 C -0.036355720 0.873168000 -0.090392820 C23 C -0.175356670 0.869634340 -0.082552420 H1 H 0.054171590 0.727436650 0.210934770 H2 H 0.156749660 0.622417710 0.127811770 H3 H 0.182474610 0.787581460 0.385944250 H4 H -0.192449860 0.761077770 0.142282070 H5 H 0.294646530 0.523828040 -0.000533790 H6 H 0.348762150 0.871656840 0.543047660 H7 H -0.440738380 0.815795970 0.029880820 H8 H 0.242805140 0.862883870 -0.070239200 H9 H 0.355805000 0.765347940 -0.168897170 H10 H 0.381531120 0.930512520 0.089233470 H11 H 0.006606360 0.904008760 -0.154427260 H12 H 0.456346450 0.639935810 -0.241561210 H13 H 0.510460310 0.987765850 0.302020850 H14 H -0.279038150 0.931904920 -0.211145080 O1 O 0.446656200 0.515032000 -0.181035190 O2 O 0.517720520 0.971887070 0.532923090 O3 O -0.519233350 0.898510590 -0.141095840 N1 N 0.317271250 0.564398740 -0.043779550 N2 N 0.367905590 0.889747000 0.464678310 N3 N -0.370575210 0.837511270 -0.015303480 N4 N 0.404358110 0.626931270 -0.173590310 N5 N 0.454993280 0.952279320 0.334867570 N6 N -0.283487810 0.900043630 -0.145114550 #END data_T2_01778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9501 _cell_length_b 9.6856 _cell_length_c 20.0333 _cell_angle_alpha 90.0 _cell_angle_beta 137.2066 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329050320 0.195494910 0.348412180 C2 C 0.247042100 0.284572780 0.326103860 C3 C 0.238005000 0.305576140 0.388311670 C4 C 0.157771890 0.390672010 0.354330030 C5 C 0.040759730 0.519723890 0.333602040 C6 C 0.269291410 0.089763810 0.265186680 C7 C 0.278955450 -0.053083360 0.276157490 C8 C 0.217436140 -0.131868780 0.190927980 C9 C 0.134974500 -0.305257050 0.075626450 C10 C 0.384223840 0.290138600 0.336915170 C11 C 0.490521180 0.315818910 0.408211330 C12 C 0.525656790 0.405609630 0.383325170 C13 C 0.621579200 0.543350140 0.379394250 C14 C 0.202407430 0.309523420 0.177268770 C15 C 0.178135720 0.346615760 0.232984550 C16 C 0.097840080 0.431779960 0.198894620 C17 C 0.088705330 0.452859330 0.260994270 C18 C 0.200384460 0.151807060 0.172066730 C19 C 0.138788980 0.073121940 0.086738480 C20 C 0.148369220 -0.069681660 0.097591900 C21 C 0.315316930 0.352182100 0.243795210 C22 C 0.350355390 0.442023210 0.218793280 C23 C 0.456590440 0.467796840 0.289989610 H1 H 0.382570640 0.147304430 0.420742120 H2 H 0.291230780 0.257666510 0.460231230 H3 H 0.332175210 -0.100993790 0.348076400 H4 H 0.543733830 0.267907040 0.480129370 H5 H 0.159931570 0.406962030 0.462979390 H6 H 0.246193500 -0.348309260 0.226802970 H7 H 0.691668220 0.428608190 0.504907010 H8 H 0.148882600 0.357715880 0.104939170 H9 H 0.044631630 0.479703560 0.126980670 H10 H 0.085574590 0.121044690 0.014823870 H11 H 0.297133830 0.489944000 0.146877490 H12 H -0.040389910 0.587330600 0.192267460 H13 H 0.045873380 -0.167941450 -0.043909260 H14 H 0.491346840 0.608974520 0.234194150 O1 O -0.004787700 0.573819990 0.347926920 O2 O 0.108520860 -0.418177850 0.037725620 O3 O 0.693618550 0.602263080 0.403000510 N1 N 0.127031150 0.432775650 0.396339330 N2 N 0.207708220 -0.273695090 0.175422190 N3 N 0.624400370 0.452984400 0.435544790 N4 N 0.019143680 0.529917250 0.250541380 N5 N 0.099820160 -0.176553620 0.029624070 N6 N 0.516512430 0.550126290 0.289746680 #END data_T2_01779 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 50.3611 _cell_length_b 28.5721 _cell_length_c 8.0732 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426126860 0.459912210 0.105000110 C2 C 0.442694080 0.415245800 0.089801400 C3 C 0.453035810 0.396857350 -0.056219770 C4 C 0.467652570 0.355687920 -0.043937910 C5 C 0.492759170 0.289643530 -0.090395330 C6 C 0.400154440 0.445559470 0.189095120 C7 C 0.374717100 0.452660390 0.126575020 C8 C 0.353547670 0.436990560 0.222387200 C9 C 0.312611400 0.418012860 0.330092670 C10 C 0.440734570 0.491230360 0.228743640 C11 C 0.449428280 0.536725620 0.199538930 C12 C 0.462400020 0.559457540 0.328667400 C13 C 0.484475670 0.611352440 0.497858090 C14 C 0.433730940 0.419397640 0.386692630 C15 C 0.446831450 0.393201870 0.243070750 C16 C 0.461451790 0.352016950 0.255550300 C17 C 0.471799570 0.333592740 0.109687740 C18 C 0.404291800 0.423515330 0.342365390 C19 C 0.383133210 0.407819450 0.438348200 C20 C 0.357694610 0.414895230 0.376013100 C21 C 0.444871980 0.469186230 0.382014030 C22 C 0.457844280 0.491884910 0.511310400 C23 C 0.466547010 0.537362430 0.482292780 H1 H 0.422913470 0.477033360 -0.014053480 H2 H 0.449841730 0.413886370 -0.174584550 H3 H 0.371522980 0.469686110 0.008204300 H4 H 0.446234020 0.553747490 0.081161320 H5 H 0.481436430 0.334362570 -0.284770980 H6 H 0.316510710 0.451889420 0.100194580 H7 H 0.473856480 0.628883600 0.253765250 H8 H 0.436944870 0.402273810 0.505740800 H9 H 0.464648490 0.334996330 0.373927490 H10 H 0.386329850 0.390795590 0.556719600 H11 H 0.461040660 0.474857240 0.629675370 H12 H 0.493464430 0.270277370 0.160806030 H13 H 0.328538490 0.387805100 0.545773670 H14 H 0.485883970 0.564798730 0.699343810 O1 O 0.505478870 0.259272530 -0.158469040 O2 O 0.288859830 0.413641360 0.347167220 O3 O 0.495525650 0.646108270 0.548863090 N1 N 0.480496090 0.328455210 -0.162073900 N2 N 0.326227000 0.438382050 0.198006600 N3 N 0.473397770 0.603944180 0.341670490 N4 N 0.486974040 0.293940790 0.077901760 N5 N 0.332704930 0.403867330 0.437981890 N6 N 0.479875780 0.569429510 0.581646080 #END data_T2_01780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4336 _cell_length_b 15.2417 _cell_length_c 16.7642 _cell_angle_alpha 90.0 _cell_angle_beta 88.2849 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087099190 0.073243640 0.248486820 C2 C 0.111502840 0.089625990 0.159758980 C3 C 0.104491740 0.027911870 0.098946860 C4 C 0.130167870 0.055896240 0.021716170 C5 C 0.163307660 0.068376090 -0.113656750 C6 C 0.188733350 0.099231540 0.291956480 C7 C 0.246689220 0.045591730 0.342322720 C8 C 0.337337500 0.081657160 0.376300390 C9 C 0.490370630 0.109053180 0.446171190 C10 C 0.000803570 0.140022820 0.273790880 C11 C -0.099275840 0.120679870 0.308851860 C12 C -0.166703640 0.191048740 0.327513820 C13 C -0.305416080 0.281754690 0.369113500 C14 C 0.145236040 0.232849520 0.219305130 C15 C 0.143135080 0.176467760 0.143881320 C16 C 0.168835990 0.204559550 0.066649390 C17 C 0.161873590 0.142939900 0.005801570 C18 C 0.220365950 0.186073830 0.276078710 C19 C 0.311034150 0.222241230 0.310024750 C20 C 0.369043620 0.168700950 0.360385770 C21 C 0.032436030 0.226865200 0.257913030 C22 C -0.034931050 0.297328360 0.276554170 C23 C -0.134998040 0.278092250 0.311599290 H1 H 0.062530340 0.005789070 0.260817210 H2 H 0.080051700 -0.039153590 0.111212950 H3 H 0.222254340 -0.021475950 0.354584100 H4 H -0.123704430 0.053609510 0.321107950 H5 H 0.113342490 -0.050699910 -0.061209220 H6 H 0.412762700 -0.013457060 0.451321020 H7 H -0.315779210 0.144646920 0.380754510 H8 H 0.169807480 0.300302420 0.206969730 H9 H 0.193255580 0.271631290 0.054390030 H10 H 0.335458830 0.289310780 0.297760800 H11 H -0.010499770 0.364395370 0.264285300 H12 H 0.205302260 0.201762250 -0.107368230 H13 H 0.504721770 0.239005780 0.405163740 H14 H -0.223818440 0.397109380 0.334597060 O1 O 0.172853830 0.051233820 -0.184019900 O2 O 0.566114700 0.100153380 0.489162050 O3 O -0.390779330 0.307810680 0.396467550 N1 N 0.131760170 0.012558370 -0.051296180 N2 N 0.411842680 0.047390870 0.428108330 N3 N -0.269607720 0.195279730 0.362124650 N4 N 0.181287010 0.148527600 -0.076156050 N5 N 0.461370040 0.183359960 0.403248110 N6 N -0.220080640 0.331249030 0.337264400 #END data_T2_01781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.8065 _cell_length_b 13.0912 _cell_length_c 21.0414 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331607480 0.683222070 0.621892930 C2 C 0.311918580 0.721602810 0.563615030 C3 C 0.297803720 0.818591470 0.556125700 C4 C 0.280791750 0.838712770 0.499290150 C5 C 0.250651520 0.909406770 0.415941210 C6 C 0.312680680 0.587345320 0.644441600 C7 C 0.299201850 0.571419600 0.704930890 C8 C 0.282830000 0.478597590 0.716089010 C9 C 0.253876410 0.340851910 0.758225250 C10 C 0.366711210 0.647179030 0.597587010 C11 C 0.398662790 0.681594380 0.618660300 C12 C 0.427731800 0.639132930 0.590389410 C13 C 0.482643180 0.594336390 0.559753080 C14 C 0.326465000 0.546435240 0.534105450 C15 C 0.309120610 0.647176850 0.515849830 C16 C 0.292112200 0.667199320 0.458964830 C17 C 0.277987270 0.764113840 0.451413870 C18 C 0.309882620 0.512918880 0.596676100 C19 C 0.293510230 0.420026010 0.607768910 C20 C 0.280025420 0.403998400 0.668212710 C21 C 0.363913200 0.572752610 0.549821440 C22 C 0.392971170 0.530201510 0.521498940 C23 C 0.424927360 0.564534140 0.542513260 H1 H 0.333779940 0.741033780 0.658993250 H2 H 0.299968410 0.876070450 0.593014930 H3 H 0.301364080 0.628901520 0.741818820 H4 H 0.400822140 0.739079540 0.655546910 H5 H 0.261342700 0.992699190 0.499065050 H6 H 0.264298310 0.472181850 0.812428730 H7 H 0.473730350 0.704264300 0.630717580 H8 H 0.324290820 0.488627320 0.497003170 H9 H 0.289955000 0.609719200 0.422074800 H10 H 0.291350630 0.362548750 0.570877640 H11 H 0.390808640 0.472726980 0.484606540 H12 H 0.253208490 0.776331860 0.360204220 H13 H 0.256164660 0.255813050 0.673568560 H14 H 0.465596140 0.487895170 0.491857630 O1 O 0.234781530 0.969044330 0.383132520 O2 O 0.238667280 0.285374450 0.794717020 O3 O 0.513741280 0.590208990 0.556046100 N1 N 0.264106540 0.925354130 0.476613940 N2 N 0.266866760 0.438475280 0.769727220 N3 N 0.462765470 0.655537530 0.599772220 N4 N 0.259725740 0.808824590 0.401827340 N5 N 0.262485760 0.321945880 0.694940520 N6 N 0.458384550 0.539008110 0.524985370 #END data_T2_01782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8037 _cell_length_b 19.8762 _cell_length_c 12.6212 _cell_angle_alpha 115.9796 _cell_angle_beta 94.3777 _cell_angle_gamma 51.4007 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991738930 0.332155750 0.823228590 C2 C 0.942809350 0.291263150 0.708383470 C3 C 0.854055750 0.337046910 0.639293490 C4 C 0.821898700 0.287558860 0.537503800 C5 C 0.737799930 0.237828600 0.363924460 C6 C 0.904077010 0.337263530 0.924871520 C7 C 0.782723250 0.421741010 1.037857330 C8 C 0.717979310 0.410949830 1.118185250 C9 C 0.573765060 0.432632250 1.280708910 C10 C 1.197254300 0.252010720 0.796658090 C11 C 1.322422800 0.264793620 0.801787110 C12 C 1.504259380 0.182289770 0.774222060 C13 C 1.815132310 0.071618290 0.737612400 C14 C 1.092491920 0.162638430 0.765076800 C15 C 0.997629390 0.199028590 0.676743160 C16 C 0.965566790 0.149429500 0.574932650 C17 C 0.876846260 0.195109830 0.505789860 C18 C 0.958897110 0.245028430 0.893231070 C19 C 0.894235340 0.234121620 0.973495610 C20 C 0.772926450 0.318500760 1.086471410 C21 C 1.252074680 0.159775480 0.765017460 C22 C 1.433933970 0.077175400 0.737425990 C23 C 1.559206920 0.089840910 0.742508200 H1 H 0.949154150 0.403798670 0.847802450 H2 H 0.811736700 0.408276250 0.663728700 H3 H 0.740392750 0.492972220 1.062289220 H4 H 1.280078540 0.336027250 0.826215570 H5 H 0.683832700 0.372706210 0.446269180 H6 H 0.533673390 0.551047080 1.285592250 H7 H 1.670130790 0.220537160 0.788361270 H8 H 1.135069220 0.090996220 0.740497820 H9 H 1.007923450 0.078191660 0.550494920 H10 H 0.936580720 0.162885640 0.949054680 H11 H 1.476265500 0.005941840 0.712982230 H12 H 0.843202620 0.104566290 0.354285670 H13 H 0.693045760 0.282906840 1.193610590 H14 H 1.829500340 -0.047602390 0.696380340 O1 O 0.676186380 0.235892410 0.276824760 O2 O 0.478979680 0.470128390 1.379225440 O3 O 1.971638350 0.036023790 0.726130960 N1 N 0.738621830 0.311404370 0.450495860 N2 N 0.598144450 0.478225010 1.235579960 N3 N 1.661157430 0.169080650 0.770517350 N4 N 0.824454410 0.166991540 0.400956130 N5 N 0.683976020 0.333812300 1.186040020 N6 N 1.746989610 0.024667670 0.720977170 #END data_T2_01783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.5038 _cell_length_b 14.3842 _cell_length_c 24.4217 _cell_angle_alpha 90.0 _cell_angle_beta 68.4527 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191906650 0.577972910 0.551400050 C2 C 0.227588080 0.484034790 0.549649700 C3 C 0.278368750 0.444129280 0.500483350 C4 C 0.304488440 0.357774490 0.507985310 C5 C 0.363454470 0.218662700 0.497085100 C6 C 0.113080720 0.558445200 0.574281170 C7 C 0.067553650 0.581111180 0.545827260 C8 C -0.002655410 0.557350560 0.574050320 C9 C -0.121463480 0.533770300 0.601393820 C10 C 0.205044190 0.634956420 0.599229620 C11 C 0.236869630 0.721937850 0.591747710 C12 C 0.244037230 0.762503860 0.640945780 C13 C 0.268038320 0.857641240 0.706999790 C14 C 0.148019300 0.495365360 0.652238080 C15 C 0.203708880 0.439088090 0.604515820 C16 C 0.229795370 0.352701510 0.612088280 C17 C 0.280553770 0.312723280 0.562979000 C18 C 0.089201310 0.513498090 0.629147620 C19 C 0.018979860 0.489682320 0.657433320 C20 C -0.026590280 0.512299100 0.629044070 C21 C 0.181164870 0.590009330 0.654096120 C22 C 0.188295960 0.630509450 0.703353160 C23 C 0.220102610 0.717452820 0.695939350 H1 H 0.210455620 0.612882220 0.508782280 H2 H 0.296813010 0.478850080 0.458112420 H3 H 0.085998590 0.615825460 0.503454190 H4 H 0.255315130 0.756644580 0.549372110 H5 H 0.381815540 0.310868620 0.426183340 H6 H -0.062129030 0.599359120 0.521681050 H7 H 0.294471900 0.895845380 0.618357670 H8 H 0.129472290 0.460450530 0.694854040 H9 H 0.211355780 0.317996420 0.654464370 H10 H 0.000540900 0.454970840 0.699807310 H11 H 0.169857180 0.595790560 0.745724750 H12 H 0.312395220 0.180201480 0.585687420 H13 H -0.131550150 0.468693790 0.681185810 H14 H 0.225050130 0.765179070 0.777862160 O1 O 0.402626320 0.154280040 0.475881060 O2 O -0.180466750 0.533203300 0.601314380 O3 O 0.287912270 0.922611080 0.728290140 N1 N 0.354355790 0.299541130 0.469181170 N2 N -0.060902070 0.569378980 0.558504490 N3 N 0.272635650 0.846719250 0.648938050 N4 N 0.316967910 0.229167600 0.555085730 N5 N -0.098289960 0.499004850 0.644408900 N6 N 0.235247870 0.776345220 0.734842610 #END data_T2_01784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.2961 _cell_length_b 8.1172 _cell_length_c 19.5949 _cell_angle_alpha 90.0 _cell_angle_beta 134.1311 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376113450 1.222142880 0.695079300 C2 C 0.421893250 1.145148790 0.770699080 C3 C 0.457220220 1.211205210 0.859857780 C4 C 0.496319810 1.121818680 0.918665660 C5 C 0.566841150 1.024728400 1.040451400 C6 C 0.367495230 1.239352390 0.605541470 C7 C 0.357076230 1.384646630 0.555798420 C8 C 0.350415120 1.374507080 0.475669460 C9 C 0.336478620 1.423663900 0.341041750 C10 C 0.343525290 1.092781510 0.672051070 C11 C 0.312964330 1.114811340 0.678269890 C12 C 0.286159540 0.981375350 0.654124820 C13 C 0.235047990 0.802974170 0.622825810 C14 C 0.382806220 0.945566270 0.641049460 C15 C 0.425534700 0.994663150 0.741301260 C16 C 0.464627530 0.905097370 0.800058910 C17 C 0.499969730 0.970983130 0.889199550 C18 C 0.371136760 1.088865910 0.576143450 C19 C 0.364483710 1.078535520 0.495999100 C20 C 0.354065110 1.223671460 0.446203190 C21 C 0.347166820 0.942294780 0.642653120 C22 C 0.320371760 0.808702150 0.618470740 C23 C 0.289809430 0.830540110 0.624658740 H1 H 0.373286480 1.339031830 0.717916260 H2 H 0.454404200 1.327419860 0.882560450 H3 H 0.354263550 1.500863880 0.578505040 H4 H 0.310155500 1.231032010 0.700980820 H5 H 0.545713960 1.248465350 1.051717200 H6 H 0.334812030 1.613688570 0.411400590 H7 H 0.241962820 1.045441890 0.669395920 H8 H 0.385636230 0.828677900 0.618217370 H9 H 0.467436450 0.788869130 0.777353840 H10 H 0.367295900 0.962309880 0.473297850 H11 H 0.323187650 0.692480000 0.595773290 H12 H 0.556300380 0.810980740 0.966253550 H13 H 0.345397410 1.176203640 0.325935150 H14 H 0.252548570 0.607958100 0.583930210 O1 O 0.604777520 1.012759790 1.115841650 O2 O 0.327766570 1.492452260 0.274821850 O3 O 0.205820060 0.746093710 0.613693470 N1 N 0.537068480 1.151022360 1.009970100 N2 N 0.339800020 1.492651160 0.411034670 N3 N 0.252941320 0.961140940 0.652329940 N4 N 0.542769930 0.915405110 0.963941640 N5 N 0.345501760 1.257034080 0.365006470 N6 N 0.258643010 0.725523380 0.606301780 #END data_T2_01785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3999 _cell_length_b 27.0847 _cell_length_c 14.6839 _cell_angle_alpha 90.0 _cell_angle_beta 80.2096 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234775150 0.569990850 0.523891640 C2 C 0.234916860 0.579083110 0.626686560 C3 C 0.210227170 0.544391590 0.697066460 C4 C 0.215042220 0.559998580 0.786548810 C5 C 0.211023720 0.566844780 0.943367230 C6 C 0.156279240 0.608037910 0.494413160 C7 C 0.065438610 0.597699120 0.453554390 C8 C 0.004098640 0.637664830 0.431765240 C9 C -0.121997300 0.689463820 0.383219620 C10 C 0.349058110 0.584050820 0.473785660 C11 C 0.420330710 0.553536430 0.415613650 C12 C 0.521145200 0.573319880 0.376514250 C13 C 0.694322130 0.587869950 0.296025690 C14 C 0.287292890 0.659485830 0.557840010 C15 C 0.263491920 0.627777450 0.645157730 C16 C 0.268352560 0.643442320 0.734639510 C17 C 0.243683770 0.608806100 0.805062950 C18 C 0.184854300 0.656732560 0.512884510 C19 C 0.123564620 0.696750850 0.491128010 C20 C 0.032739900 0.686472490 0.450279470 C21 C 0.377633350 0.632745490 0.492257040 C22 C 0.478456160 0.652587640 0.453187020 C23 C 0.549786730 0.622127300 0.395028290 H1 H 0.212578350 0.532167630 0.509547360 H2 H 0.188168900 0.506783950 0.682794680 H3 H 0.043375030 0.560091340 0.439289060 H4 H 0.398260600 0.515928510 0.401355670 H5 H 0.173715630 0.500110660 0.882506240 H6 H -0.131159040 0.612368860 0.369681060 H7 H 0.616180600 0.519356790 0.289877980 H8 H 0.309487000 0.697308580 0.572190500 H9 H 0.290431850 0.681048680 0.748899230 H10 H 0.145638670 0.734357090 0.505394030 H11 H 0.500523460 0.690193900 0.467460030 H12 H 0.256787580 0.641672420 0.936205030 H13 H -0.048086270 0.753930890 0.423377720 H14 H 0.699251640 0.660919010 0.343575200 O1 O 0.200896490 0.557148930 1.024855440 O2 O -0.199528140 0.704592980 0.351283440 O3 O 0.782055330 0.582425830 0.246478210 N1 N 0.195850270 0.535603390 0.871079630 N2 N -0.089334460 0.640607840 0.391402360 N3 N 0.609698630 0.553611110 0.316733290 N4 N 0.240590700 0.611844670 0.900000150 N5 N -0.044594530 0.716849150 0.420323400 N6 N 0.654438940 0.629852450 0.345654300 #END data_T2_01786 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.8858 _cell_length_b 25.4081 _cell_length_c 24.9727 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101295220 0.127857960 0.926404500 C2 C 0.179631030 0.092373910 0.890590730 C3 C 0.137584260 0.063064430 0.847222580 C4 C 0.223779410 0.033129370 0.819581500 C5 C 0.326868930 -0.021857140 0.761704540 C6 C 0.119942910 0.108017410 0.983663200 C7 C 0.027695150 0.091857200 1.018573360 C8 C 0.063680140 0.075080620 1.069228730 C9 C 0.074103120 0.044386380 1.155848890 C10 C 0.160343460 0.182442320 0.924099800 C11 C 0.102080480 0.228857290 0.908905440 C12 C 0.172060100 0.274669440 0.909439620 C13 C 0.245225640 0.359487580 0.903553650 C14 C 0.329460490 0.126765490 0.954397890 C15 C 0.303775950 0.091779590 0.905822020 C16 C 0.390111650 0.061855380 0.878204960 C17 C 0.348212990 0.032533670 0.834848170 C18 C 0.244088600 0.107422990 0.998894610 C19 C 0.280225250 0.090648080 1.049555970 C20 C 0.188113910 0.074484780 1.084495520 C21 C 0.284489310 0.181847950 0.939331150 C22 C 0.354609080 0.227648110 0.939887980 C23 C 0.296493400 0.274073790 0.924706260 H1 H 0.004867130 0.128318140 0.914572680 H2 H 0.041706660 0.063529180 0.835458630 H3 H -0.068181760 0.092317980 1.006808180 H4 H 0.006204150 0.229313370 0.897139010 H5 H 0.136994220 -0.008387630 0.754664030 H6 H -0.094414560 0.052263720 1.115505870 H7 H 0.062255190 0.340731080 0.884518720 H8 H 0.425889860 0.126302340 0.966227640 H9 H 0.485990640 0.061401960 0.889967210 H10 H 0.376104900 0.090190740 1.061317040 H11 H 0.450489320 0.227186120 0.951648080 H12 H 0.497902470 -0.010115550 0.798943560 H13 H 0.266493390 0.050536790 1.159786190 H14 H 0.423162960 0.339003340 0.928799420 O1 O 0.349440340 -0.052057910 0.725527530 O2 O 0.045499230 0.027609760 1.199471450 O3 O 0.251278190 0.406489820 0.896078890 N1 N 0.213666300 0.000043320 0.775449740 N2 N -0.002788590 0.056768510 1.112973560 N3 N 0.143746730 0.326597850 0.896928790 N4 N 0.408041530 -0.000887180 0.799297500 N5 N 0.191586770 0.055837670 1.136821260 N6 N 0.338122320 0.325667150 0.920776430 #END data_T2_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 20.7386 _cell_length_b 20.7386 _cell_length_c 20.7386 _cell_angle_alpha 116.1729 _cell_angle_beta 116.1729 _cell_angle_gamma 116.1729 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.282947280 0.662319960 0.124133930 C2 C 0.336767520 0.666740040 0.091563460 C3 C 0.379871960 0.733953080 0.084980900 C4 C 0.425577130 0.725753470 0.053703240 C5 C 0.508776440 0.743528680 0.006732900 C6 C 0.160914710 0.533721690 0.022315150 C7 C 0.056111280 0.489053300 -0.042523140 C8 C -0.046119170 0.368951060 -0.132058290 C9 C -0.235930060 0.180216910 -0.286527920 C10 C 0.354334130 0.694753330 0.228511110 C11 C 0.412205130 0.785516210 0.337065080 C12 C 0.472695940 0.800884220 0.420966000 C13 C 0.583207260 0.862176430 0.586589910 C14 C 0.287571160 0.528144040 0.080223050 C15 C 0.339283340 0.593734790 0.067671620 C16 C 0.384989580 0.585450740 0.036381620 C17 C 0.428098890 0.652578560 0.029755920 C18 C 0.163430410 0.460715850 -0.001577040 C19 C 0.061229070 0.340549470 -0.091122960 C20 C -0.043597730 0.295775710 -0.156006040 C21 C 0.356850030 0.621747600 0.204619090 C22 C 0.417322620 0.637012990 0.288465310 C23 C 0.475217720 0.727709480 0.397018790 H1 H 0.280993820 0.719026570 0.142690020 H2 H 0.377935870 0.790341920 0.103444520 H3 H 0.054173920 0.545440520 -0.024065810 H4 H 0.410265850 0.841901240 0.355514780 H5 H 0.486234220 0.837117900 0.049528840 H6 H -0.195544920 0.321406640 -0.218943900 H7 H 0.554390150 0.945750630 0.580392090 H8 H 0.289526010 0.471438030 0.061663460 H9 H 0.386939980 0.529074760 0.017941500 H10 H 0.063178180 0.284171850 -0.109569280 H11 H 0.419269240 0.580632670 0.270011060 H12 H 0.493548270 0.624880640 -0.019928450 H13 H -0.188231520 0.109168950 -0.288400180 H14 H 0.561702060 0.733511600 0.510933900 O1 O 0.554025830 0.773549700 -0.012593120 O2 O -0.341444250 0.096199310 -0.365204780 O3 O 0.643555920 0.916241320 0.684671580 N1 N 0.474706830 0.779385850 0.039161820 N2 N -0.163021420 0.296994290 -0.211974980 N3 N 0.538422650 0.880970420 0.535696160 N4 N 0.478646040 0.665080770 0.001754220 N5 N -0.159082420 0.182688950 -0.249383190 N6 N 0.542361980 0.766665260 0.498288290 #END data_T2_01788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9609 _cell_length_b 8.3344 _cell_length_c 31.8576 _cell_angle_alpha 90.0 _cell_angle_beta 68.5788 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451576760 0.824875430 0.116652920 C2 C 0.350921640 0.820734120 0.166173620 C3 C 0.248960760 0.702721170 0.186453380 C4 C 0.167581210 0.720755340 0.232127920 C5 C 0.008371730 0.694655180 0.305338500 C6 C 0.424043270 0.985408810 0.097944130 C7 C 0.383560450 1.005898930 0.060841900 C8 C 0.363690120 1.162466660 0.049119930 C9 C 0.318018180 1.392025130 0.016401240 C10 C 0.604865000 0.834011950 0.116729870 C11 C 0.716405900 0.727164980 0.095439360 C12 C 0.848590140 0.756356230 0.099536220 C13 C 1.083545580 0.750825260 0.096014970 C14 C 0.488254920 1.066944500 0.161822330 C15 C 0.370878530 0.952444200 0.190750280 C16 C 0.289555400 0.970636890 0.236445670 C17 C 0.187584500 0.852771540 0.256761750 C18 C 0.444000060 1.117119820 0.122520960 C19 C 0.424155320 1.273817330 0.110834800 C20 C 0.383693100 1.294483390 0.073753770 C21 C 0.624821930 0.965722900 0.141306740 C22 C 0.757000430 0.995082120 0.145431920 C23 C 0.868593490 0.888372140 0.124169960 H1 H 0.436071100 0.722569440 0.097564310 H2 H 0.233563160 0.600995950 0.167471390 H3 H 0.368151740 0.904173570 0.041861930 H4 H 0.700984120 0.625439770 0.076461600 H5 H 0.018365450 0.524434150 0.255579050 H6 H 0.301862260 1.162878290 -0.008946460 H7 H 1.002677990 0.575844070 0.063949700 H8 H 0.503751880 1.169248250 0.180913240 H9 H 0.304982970 1.072352810 0.255425490 H10 H 0.439571980 1.375533170 0.129816560 H11 H 0.772404200 1.096798770 0.164415750 H12 H 0.076382760 0.907335160 0.327027260 H13 H 0.359882500 1.545780380 0.062500960 H14 H 1.060696240 0.958747350 0.135397120 O1 O -0.085071930 0.643789860 0.338966030 O2 O 0.287299570 1.482344600 -0.008473880 O3 O 1.207765210 0.711303640 0.087275350 N1 N 0.059068050 0.627632860 0.262236510 N2 N 0.324226640 1.224823830 0.014806990 N3 N 0.979768370 0.675751890 0.082980810 N4 N 0.090314900 0.833852770 0.300716490 N5 N 0.355472520 1.431043910 0.053287140 N6 N 1.011014640 0.881971900 0.121461020 #END data_T2_01789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.021 _cell_length_b 30.16 _cell_length_c 9.1882 _cell_angle_alpha 90.0 _cell_angle_beta 98.2962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.671299520 0.132740650 0.756438130 C2 C 0.737390590 0.146441620 0.910387460 C3 C 0.827035650 0.181472320 0.943518980 C4 C 0.876190550 0.188582760 1.091131830 C5 C 0.984617180 0.213891650 1.313590230 C6 C 0.708103080 0.084002490 0.738875390 C7 C 0.773134880 0.066518080 0.627765010 C8 C 0.797654920 0.021101710 0.631098350 C9 C 0.860598650 -0.050527000 0.587275210 C10 C 0.519088850 0.133805870 0.759312980 C11 C 0.425198020 0.158212190 0.665427940 C12 C 0.290760840 0.154699790 0.685998790 C13 C 0.060336170 0.160410530 0.673995270 C14 C 0.599208670 0.083058670 0.960086360 C15 C 0.698165670 0.119409580 1.021192490 C16 C 0.747247170 0.126485590 1.168911410 C17 C 0.836874410 0.161487900 1.202194500 C18 C 0.668878120 0.056970240 0.849681170 C19 C 0.693345720 0.011530840 0.853160040 C20 C 0.758339050 -0.005993290 0.742161260 C21 C 0.479863720 0.106773660 0.870118900 C22 C 0.345409470 0.103225170 0.890821590 C23 C 0.251444700 0.127604980 0.797061180 H1 H 0.701770710 0.153738130 0.670374360 H2 H 0.857315170 0.202350540 0.857938370 H3 H 0.803424060 0.087396700 0.542190650 H4 H 0.455498640 0.179091130 0.579860550 H5 H 1.012110270 0.244228930 1.114051540 H6 H 0.898558270 0.002152450 0.449099810 H7 H 0.165935990 0.195272300 0.528518630 H8 H 0.568744590 0.062062270 1.046156730 H9 H 0.716939620 0.105609860 1.254482880 H10 H 0.663047650 -0.009344530 0.938737590 H11 H 0.315122740 0.082349900 0.976405770 H12 H 0.898077770 0.165642750 1.436178900 H13 H 0.784523380 -0.076434190 0.771225020 H14 H 0.051903040 0.116685320 0.850644160 O1 O 1.055349450 0.235349440 1.405772980 O2 O 0.906191490 -0.082602720 0.532393190 O3 O -0.056053210 0.171051450 0.636717450 N1 N 0.965121120 0.219829370 1.161431670 N2 N 0.858923690 -0.006604650 0.539457300 N3 N 0.173638310 0.174025100 0.613714340 N4 N 0.903706070 0.177505020 1.334920450 N5 N 0.797509460 -0.048929020 0.712946620 N6 N 0.112223700 0.131700780 0.787203840 #END data_T2_01790 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 41.8899 _cell_length_b 29.0144 _cell_length_c 7.5932 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276215470 0.144792080 0.176500790 C2 C 0.294288980 0.099567130 0.204408960 C3 C 0.314321730 0.078292840 0.082863020 C4 C 0.328621780 0.037107590 0.133630300 C5 C 0.357513040 -0.030218830 0.152078430 C6 C 0.240956960 0.133867810 0.208226020 C7 C 0.216133940 0.141436180 0.089879090 C8 C 0.185568740 0.129104610 0.143857860 C9 C 0.131661570 0.115034810 0.168240400 C10 C 0.286425330 0.176732460 0.326552970 C11 C 0.299846030 0.220334680 0.307699210 C12 C 0.307536240 0.244043570 0.461192280 C13 C 0.324234580 0.296488290 0.669237500 C14 C 0.266011700 0.109384350 0.483113050 C15 C 0.288737090 0.080301830 0.371237130 C16 C 0.303028470 0.039104560 0.422213590 C17 C 0.323057010 0.017797510 0.300846320 C18 C 0.235405010 0.114602330 0.375055120 C19 C 0.204840620 0.102247410 0.429233160 C20 C 0.180003880 0.109794390 0.311074030 C21 C 0.280873410 0.157466980 0.493382290 C22 C 0.288552700 0.181146090 0.647051250 C23 C 0.301971480 0.224733540 0.628407990 H1 H 0.280528270 0.159754900 0.046916280 H2 H 0.318610680 0.093175860 -0.045971440 H3 H 0.220423100 0.156315850 -0.038960800 H4 H 0.304135300 0.235210460 0.178852740 H5 H 0.358282820 0.011077720 -0.075399590 H6 H 0.151514920 0.144062230 -0.060596230 H7 H 0.327820940 0.310174260 0.398057990 H8 H 0.261699740 0.094418760 0.612693710 H9 H 0.298742050 0.024229830 0.551064570 H10 H 0.200554370 0.087369410 0.558078810 H11 H 0.284266400 0.166264280 0.775890550 H12 H 0.342142690 -0.044929570 0.409595040 H13 H 0.135374470 0.088055860 0.424399880 H14 H 0.311680150 0.254167350 0.883053030 O1 O 0.375004330 -0.062066820 0.116095320 O2 O 0.103427990 0.112604720 0.135547140 O3 O 0.334997610 0.330778360 0.737955990 N1 N 0.349449440 0.007465550 0.047017050 N2 N 0.156042220 0.131851210 0.060854270 N3 N 0.320946180 0.287235060 0.489870770 N4 N 0.340756810 -0.022698340 0.308221940 N5 N 0.147349580 0.101687020 0.322058820 N6 N 0.312253610 0.257070920 0.751075760 #END data_T2_01791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.188 _cell_length_b 11.0508 _cell_length_c 18.379 _cell_angle_alpha 90.0 _cell_angle_beta 90.297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138752500 0.937698920 0.699076160 C2 C 0.107822250 1.030035430 0.668620580 C3 C 0.104654180 1.066542210 0.596329950 C4 C 0.074333830 1.151922470 0.579488620 C5 C 0.030233420 1.288187180 0.524196160 C6 C 0.162636410 1.002500060 0.759787530 C7 C 0.205571040 1.015864510 0.764169350 C8 C 0.221362360 1.078084710 0.824021450 C9 C 0.262361090 1.171588820 0.910270130 C10 C 0.112761440 0.839982280 0.736299550 C11 C 0.113746640 0.716703280 0.720910880 C12 C 0.087576170 0.642249620 0.760982580 C13 C 0.051128810 0.483511500 0.810721810 C14 C 0.090445640 1.024612960 0.797752060 C15 C 0.081538450 1.077325250 0.722310320 C16 C 0.051189410 1.162736240 0.705541910 C17 C 0.047988910 1.199322220 0.633303160 C18 C 0.136352480 1.049790380 0.813477610 C19 C 0.152105660 1.112059680 0.873382350 C20 C 0.195017470 1.125484860 0.877836120 C21 C 0.086477450 0.887272500 0.789989630 C22 C 0.060281650 0.812898030 0.830123350 C23 C 0.061231300 0.689649180 0.814797010 H1 H 0.159167870 0.900969940 0.657371480 H2 H 0.124951950 1.030007560 0.554866650 H3 H 0.225868740 0.979338250 0.722703280 H4 H 0.134044410 0.680186910 0.679441720 H5 H 0.075567310 1.193501860 0.465100300 H6 H 0.288080940 1.086744620 0.818555680 H7 H 0.094692360 0.456825890 0.727406180 H8 H 0.070029510 1.061348150 0.839453620 H9 H 0.030888610 1.199246630 0.747008340 H10 H 0.131804820 1.148578320 0.914846100 H11 H 0.039980990 0.849426590 0.871584330 H12 H -0.000843730 1.330980820 0.621184380 H13 H 0.211670170 1.224221620 0.974640910 H14 H 0.018281930 0.594304620 0.883491460 O1 O 0.013153880 1.350348980 0.478802770 O2 O 0.292276620 1.210117550 0.943047440 O3 O 0.038270240 0.382766280 0.823321730 N1 N 0.062927300 1.207045890 0.514376060 N2 N 0.261709190 1.107202020 0.844987960 N3 N 0.080826830 0.517983690 0.759744200 N4 N 0.021774410 1.281088030 0.598438710 N5 N 0.220556300 1.181244920 0.929050450 N6 N 0.039673840 0.592026380 0.843806730 #END data_T2_01792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.2671 _cell_length_b 16.6052 _cell_length_c 16.1698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267336800 0.044149980 0.580917630 C2 C 0.214155140 0.028730350 0.515684620 C3 C 0.147895830 0.049870410 0.522005700 C4 C 0.107217360 0.030505750 0.455619900 C5 C 0.020965030 0.012435150 0.364846290 C6 C 0.297477880 -0.038016220 0.600980190 C7 C 0.301289860 -0.073021050 0.679039820 C8 C 0.330704800 -0.148537620 0.684407080 C9 C 0.373817880 -0.270228300 0.726055890 C10 C 0.321524790 0.092470400 0.537626580 C11 C 0.345536830 0.167198280 0.562396110 C12 C 0.395151790 0.201443620 0.514457090 C13 C 0.475542920 0.282330180 0.457721340 C14 C 0.312878270 -0.027905960 0.451563660 C15 C 0.238934420 -0.010475310 0.445303030 C16 C 0.198300020 -0.029879160 0.378840100 C17 C 0.132054240 -0.008791020 0.385074650 C18 C 0.322257250 -0.077222250 0.530598170 C19 C 0.351694450 -0.152771440 0.535872630 C20 C 0.355541660 -0.187834710 0.613861790 C21 C 0.346304180 0.053264450 0.467244450 C22 C 0.395941170 0.087448180 0.419229840 C23 C 0.419988640 0.162146980 0.443912000 H1 H 0.248087570 0.074602090 0.635585240 H2 H 0.128763340 0.080155870 0.576360780 H3 H 0.282152810 -0.042738620 0.733394150 H4 H 0.326394550 0.197476990 0.616749820 H5 H 0.007689380 0.069060460 0.479943500 H6 H 0.330733100 -0.189714670 0.810632910 H7 H 0.423847220 0.316154150 0.564963120 H8 H 0.332123250 -0.058359320 0.396894420 H9 H 0.217441620 -0.060151320 0.324482270 H10 H 0.370831610 -0.183046620 0.481514100 H11 H 0.415073360 0.057168990 0.364870840 H12 H 0.079726300 -0.044916380 0.275333420 H13 H 0.402771520 -0.303691230 0.606023340 H14 H 0.495885210 0.202176420 0.360353920 O1 O -0.033524160 0.013306600 0.334196660 O2 O 0.390779540 -0.326572890 0.768536480 O3 O 0.513071640 0.337855110 0.445860150 N1 N 0.040234750 0.042515900 0.441691340 N2 N 0.342396800 -0.199543990 0.751011810 N3 N 0.429508240 0.273624220 0.521231970 N4 N 0.079031970 -0.018868790 0.331494000 N5 N 0.381193660 -0.260929000 0.640814390 N6 N 0.468305190 0.212239380 0.411034350 #END data_T2_01793 loop_ _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 22.1756 _cell_length_b 27.6115 _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 0.103087730 0.190467820 0.630430330 C2 C 0.171549520 0.184684210 0.622682780 C3 C 0.214087840 0.220694760 0.641876980 C4 C 0.274501430 0.208138680 0.630553670 C5 C 0.378200810 0.206172880 0.622957500 C6 C 0.077842100 0.175597030 0.522282970 C7 C 0.041573130 0.203967630 0.457025130 C8 C 0.023157580 0.183766870 0.361239070 C9 C -0.018629380 0.167691010 0.197777700 C10 C 0.081602520 0.152022830 0.709218040 C11 C 0.048517470 0.160573320 0.801164550 C12 C 0.033291430 0.120548820 0.862624650 C13 C -0.002605700 0.067886700 0.989377980 C14 C 0.134868130 0.104048920 0.576147590 C15 C 0.188841150 0.137663540 0.593147530 C16 C 0.249261500 0.125048540 0.581798360 C17 C 0.291833300 0.161008720 0.600949840 C18 C 0.095133880 0.128576130 0.492747390 C19 C 0.076747280 0.108320430 0.396945900 C20 C 0.040489500 0.136636850 0.331634840 C21 C 0.098894350 0.105001850 0.679682600 C22 C 0.083691350 0.064926680 0.741085430 C23 C 0.050623220 0.073418950 0.833020910 H1 H 0.089658470 0.226991330 0.653370840 H2 H 0.200730150 0.257007240 0.664696550 H3 H 0.028219190 0.240281540 0.479840580 H4 H 0.035167750 0.196888940 0.823974840 H5 H 0.331161700 0.269542420 0.664229150 H6 H -0.032142370 0.234310300 0.274981380 H7 H -0.017457720 0.142942500 0.999694460 H8 H 0.148301220 0.067526520 0.553205510 H9 H 0.262613170 0.088732190 0.558997470 H10 H 0.090102600 0.072005490 0.374140930 H11 H 0.097050660 0.028613350 0.718274930 H12 H 0.381431310 0.132846310 0.578365740 H13 H 0.018125930 0.097613750 0.189118330 H14 H 0.032810790 0.006246170 0.913829760 O1 O 0.430681430 0.218100590 0.626937000 O2 O -0.046500290 0.171823260 0.115691980 O3 O -0.027205690 0.051819020 1.067558940 N1 N 0.327422480 0.234517750 0.643265110 N2 N -0.012399890 0.201564690 0.279161080 N3 N 0.001319660 0.116099560 0.957026060 N4 N 0.354496210 0.160896950 0.597021570 N5 N 0.014674150 0.127943970 0.232917120 N6 N 0.028393710 0.042478720 0.910782360 #END data_T2_01794 loop_ _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 10.4299 _cell_length_b 17.637 _cell_length_c 34.9403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.520290270 0.652851080 0.363563420 C2 C 0.421466130 0.589725510 0.357984790 C3 C 0.289786630 0.596250640 0.363529150 C4 C 0.215794260 0.531948020 0.356901320 C5 C 0.054041800 0.444186950 0.349991100 C6 C 0.618006530 0.622518720 0.392398470 C7 C 0.651617650 0.656619340 0.426890480 C8 C 0.742961920 0.619901640 0.449213360 C9 C 0.886349310 0.583056230 0.495728260 C10 C 0.591620950 0.660147190 0.325487950 C11 C 0.603000590 0.725878960 0.303711330 C12 C 0.672097150 0.720798550 0.269750910 C13 C 0.774417920 0.742341130 0.212388870 C14 C 0.622974860 0.526849070 0.341900500 C15 C 0.477337130 0.521167770 0.346197950 C16 C 0.403435360 0.456794960 0.339553160 C17 C 0.271795080 0.463230890 0.345087060 C18 C 0.673877830 0.553960490 0.380611620 C19 C 0.765267340 0.517162130 0.402914230 C20 C 0.798962870 0.551184300 0.437399190 C21 C 0.647492220 0.591588930 0.313701030 C22 C 0.716649770 0.586422520 0.279735290 C23 C 0.728097910 0.652081600 0.257936660 H1 H 0.476889190 0.706101550 0.372719070 H2 H 0.246642450 0.649202200 0.372628860 H3 H 0.608466430 0.709567850 0.435991720 H4 H 0.559841410 0.778823970 0.312814510 H5 H 0.016565440 0.556149810 0.367355080 H6 H 0.778554460 0.683289110 0.500775800 H7 H 0.676051370 0.829106310 0.241377710 H8 H 0.666368470 0.473596020 0.332745470 H9 H 0.446589640 0.403850870 0.330446660 H10 H 0.808414760 0.464215050 0.393809250 H11 H 0.759789880 0.533471920 0.270632340 H12 H 0.178990490 0.356841930 0.333088950 H13 H 0.940982220 0.483982000 0.466509500 H14 H 0.838478930 0.629798680 0.207111970 O1 O -0.050745970 0.414696310 0.349437070 O2 O 0.950087330 0.581690000 0.524674020 O3 O 0.815441140 0.773208080 0.183970430 N1 N 0.084661850 0.518787010 0.359608150 N2 N 0.797402260 0.637705600 0.484410670 N3 N 0.701556740 0.774105870 0.241780780 N4 N 0.172139690 0.411445360 0.341153300 N5 N 0.884879600 0.530363650 0.465955970 N6 N 0.789034140 0.666763900 0.223325950 #END data_T2_01795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8827 _cell_length_b 16.5712 _cell_length_c 18.4722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669654630 0.555860030 0.419242720 C2 C 0.740204590 0.584612100 0.439875270 C3 C 0.795890390 0.535506820 0.451855730 C4 C 0.855921910 0.573475890 0.470200660 C5 C 0.964820590 0.605533910 0.501295880 C6 C 0.622169380 0.589709060 0.476889770 C7 C 0.578586150 0.544889240 0.520010630 C8 C 0.539322660 0.587147120 0.569495470 C9 C 0.464966180 0.627119420 0.658049860 C10 C 0.651860410 0.599207180 0.348683970 C11 C 0.633270000 0.562372990 0.283996660 C12 C 0.619011390 0.612617260 0.225646470 C13 C 0.590807660 0.667329300 0.115180790 C14 C 0.677362180 0.710788860 0.430547960 C15 C 0.744398170 0.668909050 0.446026370 C16 C 0.804420860 0.706978020 0.464367980 C17 C 0.860125270 0.657968800 0.476366050 C18 C 0.626363000 0.674006530 0.483041040 C19 C 0.587116850 0.716362220 0.532523030 C20 C 0.543526010 0.671640200 0.575661090 C21 C 0.656054090 0.683504740 0.354835130 C22 C 0.641800560 0.733845010 0.296509130 C23 C 0.623214720 0.697110020 0.231811800 H1 H 0.666399290 0.490382720 0.414466100 H2 H 0.792649320 0.470404430 0.447097650 H3 H 0.575348710 0.479786200 0.515256700 H4 H 0.630036570 0.497269150 0.279247770 H5 H 0.934109210 0.485350320 0.485897550 H6 H 0.476486380 0.505112680 0.629400750 H7 H 0.591711300 0.541923500 0.132407170 H8 H 0.680621580 0.776265660 0.435327020 H9 H 0.807657760 0.772082090 0.469111020 H10 H 0.590357260 0.781465670 0.537270190 H11 H 0.645044650 0.798947780 0.301261470 H12 H 0.946300810 0.730414300 0.503779830 H13 H 0.488676550 0.750176960 0.647282290 H14 H 0.603901480 0.786987750 0.150289910 O1 O 1.023797450 0.599907590 0.516765120 O2 O 0.422734450 0.625865250 0.705240740 O3 O 0.574083490 0.674213030 0.052472180 N1 N 0.919687570 0.543534730 0.485496340 N2 N 0.491640600 0.562019110 0.619734600 N3 N 0.599399330 0.596451990 0.154863040 N4 N 0.926253540 0.675519470 0.495127110 N5 N 0.498206830 0.694003860 0.629365780 N6 N 0.605965610 0.728436870 0.164494000 #END data_T2_01796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.393 _cell_length_b 23.6028 _cell_length_c 17.4142 _cell_angle_alpha 90.0 _cell_angle_beta 147.258 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358412590 0.062601430 0.560146000 C2 C 0.176455490 0.086043090 0.493671640 C3 C -0.010443540 0.060547770 0.386051200 C4 C -0.157104730 0.088760350 0.339892370 C5 C -0.445377600 0.117387040 0.227839960 C6 C 0.422548210 0.108683060 0.541917750 C7 C 0.442601100 0.102232140 0.474855510 C8 C 0.502958920 0.149491740 0.469280540 C9 C 0.596767160 0.213265380 0.432144770 C10 C 0.525266770 0.058418220 0.719682190 C11 C 0.631631390 0.009698010 0.802079070 C12 C 0.778307150 0.014676900 0.945994440 C13 C 1.031414310 0.000417280 1.184754550 C14 C 0.430092420 0.158155070 0.669552440 C15 C 0.215456960 0.138033900 0.553200030 C16 C 0.068890110 0.166304020 0.507139600 C17 C -0.118012650 0.140872020 0.399559170 C18 C 0.461549720 0.160674250 0.601446300 C19 C 0.521935200 0.207989510 0.595945010 C20 C 0.542050850 0.201603600 0.528947130 C21 C 0.564268320 0.110409410 0.779210920 C22 C 0.710965070 0.115454840 0.923167760 C23 C 0.817399290 0.066788450 1.005661200 H1 H 0.328111770 0.022218230 0.513904000 H2 H -0.040548430 0.020392160 0.340091060 H3 H 0.412481360 0.062077830 0.428885430 H4 H 0.601494490 -0.030454750 0.756097230 H5 H -0.431119010 0.041221680 0.174015220 H6 H 0.522986940 0.128996800 0.361069910 H7 H 0.920859300 -0.065865660 1.050063910 H8 H 0.460379650 0.198538890 0.715786860 H9 H 0.099026290 0.206454290 0.553127550 H10 H 0.552056840 0.248141050 0.641923200 H11 H 0.741070320 0.155608110 0.969134360 H12 H -0.317736500 0.192366880 0.347072970 H13 H 0.636374130 0.280141920 0.534130230 H14 H 1.034244870 0.085279930 1.223122360 O1 O -0.615365150 0.118806720 0.149486230 O2 O 0.637813080 0.234091660 0.395185600 O3 O 1.160370480 -0.021848200 1.300126110 N1 N -0.355276840 0.075675710 0.236849130 N2 N 0.537152670 0.157781670 0.411799390 N3 N 0.909357010 -0.024484980 1.056278950 N4 N -0.294211760 0.157078320 0.330053540 N5 N 0.598216570 0.239184430 0.505002970 N6 N 0.970421180 0.056917770 1.149482950 #END data_T2_01797 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 12.5402 _cell_length_b 46.1016 _cell_length_c 20.7622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372317540 0.666572080 0.622892730 C2 C 0.480541450 0.663143340 0.656021060 C3 C 0.545580010 0.638706280 0.653553540 C4 C 0.641509040 0.639879070 0.687107890 C5 C 0.805066050 0.630859150 0.733321570 C6 C 0.292673750 0.674177030 0.676082400 C7 C 0.199709500 0.659017390 0.690494860 C8 C 0.137597840 0.669472080 0.740927510 C9 C 0.009484190 0.677583980 0.818281720 C10 C 0.381305190 0.693562720 0.580384530 C11 C 0.362909200 0.694700760 0.514326640 C12 C 0.375392790 0.721456040 0.484269050 C13 C 0.384957700 0.759651830 0.413070990 C14 C 0.427249070 0.712145110 0.686968060 C15 C 0.510429620 0.687939700 0.690884440 C16 C 0.606376730 0.689145350 0.724470370 C17 C 0.671466750 0.664733090 0.722052300 C18 C 0.322562090 0.698973530 0.710946100 C19 C 0.260507070 0.709456960 0.761412450 C20 C 0.167555490 0.694326090 0.775872160 C21 C 0.411193650 0.718359260 0.615248170 C22 C 0.423706230 0.745140020 0.585243940 C23 C 0.405350400 0.746310010 0.519213350 H1 H 0.349104680 0.647311140 0.595813890 H2 H 0.522496320 0.619557590 0.626622350 H3 H 0.176629710 0.639867360 0.663567090 H4 H 0.339833580 0.675549170 0.487402970 H5 H 0.727375690 0.599759180 0.676019920 H6 H -0.000986820 0.642537620 0.753796600 H7 H 0.342783440 0.717667630 0.382829750 H8 H 0.450467110 0.731404980 0.714049020 H9 H 0.629459510 0.708297470 0.751389810 H10 H 0.283593620 0.728607770 0.788335270 H11 H 0.446796440 0.764289350 0.612170990 H12 H 0.814265410 0.671845930 0.777373130 H13 H 0.085901090 0.714624760 0.855149200 H14 H 0.429670960 0.789754560 0.484183290 O1 O 0.887115950 0.619015500 0.749193460 O2 O -0.069546230 0.675204230 0.851342800 O3 O 0.381986300 0.773881200 0.364102630 N1 N 0.723447710 0.619852810 0.694760490 N2 N 0.042155500 0.659864730 0.767517880 N3 N 0.363678940 0.730141730 0.420526260 N4 N 0.770244040 0.658676780 0.749346440 N5 N 0.088952110 0.698688600 0.822104150 N6 N 0.410475720 0.768965680 0.475112410 #END data_T2_01798 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 14.9922 _cell_length_b 39.0025 _cell_length_c 9.7316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.491275940 0.878134410 0.882608990 C2 C 0.435123220 0.901140070 0.789213120 C3 C 0.344510910 0.897327860 0.762138250 C4 C 0.305434670 0.921040040 0.673930580 C5 C 0.210813450 0.952782870 0.537796310 C6 C 0.568331990 0.864955840 0.794142920 C7 C 0.589749940 0.830709700 0.771196290 C8 C 0.662734030 0.823982450 0.687131500 C9 C 0.774925740 0.799549440 0.558663320 C10 C 0.533096200 0.901798110 0.990137170 C11 C 0.524855870 0.898538760 1.131987340 C12 C 0.568167240 0.922807120 1.212757500 C13 C 0.625591000 0.955580540 1.388506070 C14 C 0.582997680 0.927105280 0.773884260 C15 C 0.485029250 0.927785160 0.730056080 C16 C 0.446026250 0.951527560 0.641804730 C17 C 0.355456680 0.947747100 0.614636050 C18 C 0.618238330 0.891601090 0.734985280 C19 C 0.691266160 0.884909990 0.650861400 C20 C 0.712756180 0.850689500 0.627836480 C21 C 0.583002510 0.928443420 0.930979650 C22 C 0.626371650 0.952738700 1.011652930 C23 C 0.618189170 0.949514140 1.153463180 H1 H 0.452509540 0.857438210 0.928555710 H2 H 0.305970570 0.876750850 0.807839540 H3 H 0.551205580 0.810132550 0.816888640 H4 H 0.486307040 0.877961350 1.177669090 H5 H 0.165845340 0.909813790 0.648330780 H6 H 0.682296910 0.769528320 0.667446440 H7 H 0.545561940 0.912378100 1.427152710 H8 H 0.621759560 0.947801860 0.727931240 H9 H 0.484571060 0.972107130 0.596130730 H10 H 0.729807080 0.905489410 0.605178600 H11 H 0.664908540 0.973317780 0.965959430 H12 H 0.310929490 0.987275150 0.476352040 H13 H 0.827382740 0.846989570 0.495469640 H14 H 0.690647820 0.989839100 1.255173880 O1 O 0.144748580 0.962938120 0.478990920 O2 O 0.823079930 0.778682620 0.504111720 O3 O 0.643477630 0.966308420 1.501931500 N1 N 0.218623890 0.924719110 0.625847850 N2 N 0.701697750 0.793497990 0.643712110 N3 N 0.573821490 0.927110580 1.354327230 N4 N 0.296762320 0.966437690 0.533225100 N5 N 0.779835920 0.835216550 0.551088500 N6 N 0.651959670 0.968829250 1.261703890 #END data_T2_01799 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 25.2173 _cell_length_b 11.5903 _cell_length_c 16.9723 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.544253980 0.287634250 0.298338560 C2 C 0.585056240 0.384534980 0.306642080 C3 C 0.577482380 0.499476260 0.285747310 C4 C 0.619675340 0.574697020 0.297995370 C5 C 0.675824310 0.730870020 0.306114460 C6 C 0.570621760 0.194276450 0.248100420 C7 C 0.550911550 0.149208680 0.177960660 C8 C 0.580963110 0.064377300 0.140960060 C9 C 0.614699720 -0.074835510 0.058198120 C10 C 0.537625370 0.235733720 0.380618250 C11 C 0.490174390 0.225568850 0.421917610 C12 C 0.492479120 0.175658970 0.496384600 C13 C 0.475007250 0.100903240 0.619347860 C14 C 0.632789600 0.216921420 0.357321250 C15 C 0.633228520 0.346059860 0.338734680 C16 C 0.675471260 0.421213040 0.351027900 C17 C 0.667959610 0.536132530 0.330162610 C18 C 0.618794380 0.155801120 0.280193110 C19 C 0.648901500 0.070944870 0.243241940 C20 C 0.629247540 0.025812680 0.173127140 C21 C 0.585798010 0.197258450 0.412711080 C22 C 0.588163800 0.147305340 0.487198360 C23 C 0.540763270 0.137094520 0.528551810 H1 H 0.506837310 0.317522840 0.273410040 H2 H 0.540275690 0.529186720 0.260968950 H3 H 0.513706940 0.178925260 0.153178850 H4 H 0.452972180 0.255292260 0.397131500 H5 H 0.598424810 0.746355690 0.261301780 H6 H 0.542462300 0.008722070 0.034338230 H7 H 0.414578620 0.169638760 0.548071040 H8 H 0.670207900 0.187039560 0.382248120 H9 H 0.712672400 0.391494980 0.375820390 H10 H 0.686104680 0.041232760 0.268031010 H11 H 0.625369420 0.117599450 0.511982990 H12 H 0.738468990 0.634503090 0.354599820 H13 H 0.682506010 -0.103132970 0.127636790 H14 H 0.554622730 0.057783760 0.641368420 O1 O 0.693499530 0.827762220 0.301716420 O2 O 0.619993330 -0.141080420 0.003620100 O3 O 0.452028260 0.070287330 0.678376030 N1 N 0.625567880 0.692235230 0.284118540 N2 N 0.573225200 0.002274830 0.071814040 N3 N 0.453602800 0.152760330 0.552339370 N4 N 0.700991750 0.631994350 0.334366400 N5 N 0.648649300 -0.057965620 0.122061580 N6 N 0.529026890 0.092519870 0.602587190 #END data_T2_01800 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 12.5708 _cell_length_b 15.606 _cell_length_c 15.1314 _cell_angle_alpha 90.0 _cell_angle_beta 111.8717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795693280 0.273566270 0.464698260 C2 C 0.736145960 0.321124540 0.370729180 C3 C 0.740826720 0.408936810 0.356535570 C4 C 0.680467050 0.439942680 0.265295820 C5 C 0.597440980 0.521976270 0.130541510 C6 C 0.701321840 0.225495250 0.485172620 C7 C 0.676700710 0.232886300 0.567228540 C8 C 0.587042190 0.183445630 0.572261440 C9 C 0.449960060 0.117007220 0.615184870 C10 C 0.870509250 0.204937230 0.444463170 C11 C 0.988154110 0.195064490 0.492262080 C12 C 1.040796760 0.128361710 0.463024630 C13 C 1.166344670 0.030067690 0.442694930 C14 C 0.679999540 0.172464850 0.327636450 C15 C 0.673196990 0.266115020 0.296153810 C16 C 0.612780030 0.297040320 0.204839180 C17 C 0.617371780 0.384805300 0.190547040 C18 C 0.638372310 0.170485450 0.410596770 C19 C 0.548652620 0.120988760 0.415530430 C20 C 0.523946480 0.128308190 0.497512540 C21 C 0.807559800 0.149927390 0.369887190 C22 C 0.860106570 0.083167540 0.340564920 C23 C 0.977701680 0.073224410 0.388276020 H1 H 0.844586590 0.316296830 0.522622400 H2 H 0.789453220 0.451416140 0.414132180 H3 H 0.725321120 0.275370560 0.624822180 H4 H 1.036767240 0.237554400 0.549852520 H5 H 0.700808160 0.576674260 0.261387540 H6 H 0.565797070 0.205917550 0.705083830 H7 H 1.221640730 0.126341270 0.547153440 H8 H 0.631102430 0.129738960 0.269708750 H9 H 0.564174370 0.254551460 0.147244950 H10 H 0.500040970 0.078504730 0.357933320 H11 H 0.811487400 0.040688830 0.282964840 H12 H 0.517805830 0.416753480 0.044585410 H13 H 0.382795840 0.045995080 0.488282870 H14 H 1.038637840 -0.033580790 0.330352560 O1 O 0.569013070 0.582502190 0.076765000 O2 O 0.391694160 0.095530030 0.659535310 O3 O 1.253100970 -0.008980020 0.452096170 N1 N 0.666902930 0.522088790 0.227082350 N2 N 0.540604490 0.175297360 0.642103720 N3 N 1.154061750 0.100846850 0.494398610 N4 N 0.568343090 0.435959750 0.110318770 N5 N 0.442044060 0.089168660 0.525339870 N6 N 1.055501520 0.014718030 0.377634620 #END data_T2_01801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.8193 _cell_length_b 15.8267 _cell_length_c 45.8776 _cell_angle_alpha 90.0 _cell_angle_beta 28.0764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242938160 0.717024970 0.731866580 C2 C 0.394845520 0.776248380 0.685431330 C3 C 0.407621580 0.856862930 0.669380780 C4 C 0.557000610 0.900891960 0.626009870 C5 C 0.773076260 0.998123560 0.557879850 C6 C 0.310192980 0.635083040 0.696769920 C7 C 0.251787800 0.596973680 0.690247480 C8 C 0.329958750 0.522248870 0.656413100 C9 C 0.414598830 0.400316110 0.605892160 C10 C 0.189937480 0.695214700 0.780179450 C11 C 0.030438160 0.707698830 0.843787640 C12 C 0.007495070 0.683587030 0.880099620 C13 C -0.094476140 0.655069720 0.959039390 C14 C 0.485937630 0.651907040 0.683278770 C15 C 0.527061570 0.740817540 0.658994750 C16 C 0.676566890 0.784792060 0.615605140 C17 C 0.689524040 0.865378800 0.599511830 C18 C 0.442410040 0.599651950 0.670333070 C19 C 0.520736100 0.524902200 0.636471210 C20 C 0.462482690 0.486735550 0.629914850 C21 C 0.322154560 0.659783690 0.753742650 C22 C 0.299385040 0.635627610 0.790011600 C23 C 0.140018130 0.648073920 0.853601690 H1 H 0.140243880 0.744547640 0.752399500 H2 H 0.305498490 0.884225420 0.689804200 H3 H 0.149673620 0.624339390 0.710666730 H4 H -0.071665720 0.735068040 0.864201920 H5 H 0.546358840 1.023121420 0.608957420 H6 H 0.218159940 0.475822850 0.652918380 H7 H -0.247875710 0.709068350 0.976216870 H8 H 0.588639220 0.624388440 0.662742770 H9 H 0.778667530 0.757428000 0.595193980 H10 H 0.622845470 0.497541260 0.616055930 H11 H 0.401504660 0.608269720 0.769591350 H12 H 0.930731290 0.920118830 0.532102120 H13 H 0.602530100 0.372818740 0.576064040 H14 H 0.136495980 0.606063960 0.899361650 O1 O 0.855808380 1.061623890 0.527572850 O2 O 0.424727230 0.342778260 0.585319080 O3 O -0.187370990 0.649140840 1.009947780 N1 N 0.610855050 0.980802330 0.600086890 N2 N 0.303878990 0.468873270 0.641199710 N3 N -0.132056300 0.687022180 0.943608710 N4 N 0.817867200 0.925327910 0.558694870 N5 N 0.510891990 0.413399030 0.599807290 N6 N 0.074956670 0.631547980 0.902216400 #END data_T2_01802 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 15.7394 _cell_length_b 21.5131 _cell_length_c 16.2301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.466479090 0.791706500 0.623190820 C2 C 0.463538390 0.824612370 0.539689980 C3 C 0.392190320 0.851753620 0.504028370 C4 C 0.402676190 0.879546840 0.427303890 C5 C 0.386293930 0.930548280 0.303615860 C6 C 0.500573370 0.726335340 0.606408080 C7 C 0.460368020 0.670817720 0.626849670 C8 C 0.502009370 0.615935870 0.606248590 C9 C 0.543128740 0.514362350 0.586148740 C10 C 0.534910080 0.824968480 0.673542000 C11 C 0.523567930 0.852407780 0.750416100 C12 C 0.594076390 0.880507190 0.786257280 C13 C 0.688471510 0.932086150 0.870324080 C14 C 0.612097930 0.792862510 0.550162820 C15 C 0.542769830 0.825241320 0.499955520 C16 C 0.553357520 0.853033070 0.423203000 C17 C 0.482091820 0.880177300 0.387477030 C18 C 0.579805260 0.726964240 0.566673260 C19 C 0.621536860 0.672097260 0.546023320 C20 C 0.581425100 0.616566170 0.566421520 C21 C 0.614142040 0.825597480 0.633807180 C22 C 0.684735850 0.853687170 0.669590180 C23 C 0.673491880 0.881137660 0.746430580 H1 H 0.404935320 0.791218490 0.654051870 H2 H 0.331002960 0.851271070 0.534722780 H3 H 0.399177590 0.670334890 0.657538290 H4 H 0.462373860 0.851924360 0.781098030 H5 H 0.284053500 0.917951730 0.385292400 H6 H 0.427640180 0.536932750 0.643959670 H7 H 0.560693220 0.919367870 0.904106550 H8 H 0.673639070 0.793351590 0.519296880 H9 H 0.614552190 0.853522320 0.392522490 H10 H 0.682728510 0.672586200 0.515337140 H11 H 0.745924080 0.854175220 0.638897420 H12 H 0.514391190 0.919780300 0.269778050 H13 H 0.657978880 0.538760880 0.528446930 H14 H 0.791031530 0.921195260 0.788592920 O1 O 0.355319270 0.958539020 0.246308180 O2 O 0.543915770 0.458096130 0.586059460 O3 O 0.718668310 0.960405160 0.927738620 N1 N 0.346249520 0.910198050 0.375392790 N2 N 0.480552870 0.553798120 0.617335770 N3 N 0.605014330 0.911503400 0.860683560 N4 N 0.470303140 0.911182910 0.313180110 N5 N 0.604606300 0.554782910 0.555122580 N6 N 0.729067940 0.912488330 0.798470440 #END data_T2_01803 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 24.1418 _cell_length_b 10.8256 _cell_length_c 24.0856 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076457980 0.962654840 0.364530850 C2 C 0.095255320 1.019070960 0.419626820 C3 C 0.068519140 1.113271790 0.448405110 C4 C 0.092323360 1.151907170 0.498057490 C5 C 0.114197140 1.247496290 0.580580130 C6 C 0.125147940 0.977339000 0.324427790 C7 C 0.123556010 1.036457730 0.273140120 C8 C 0.172508420 1.039988800 0.242707840 C9 C 0.240789080 1.070776440 0.177431310 C10 C 0.070457220 0.823902090 0.374928440 C11 C 0.022872840 0.754015580 0.366125700 C12 C 0.025820180 0.628514500 0.378193070 C13 C 0.009193680 0.421163420 0.391356650 C14 C 0.166376820 0.863746160 0.401656840 C15 C 0.144180230 0.965254440 0.439827040 C16 C 0.168038930 1.003802050 0.489495160 C17 C 0.141362000 1.097965530 0.518304720 C18 C 0.174073210 0.923522320 0.344628140 C19 C 0.223076830 0.926986990 0.314230720 C20 C 0.221547250 0.986047330 0.262955030 C21 C 0.119382480 0.770085260 0.395128850 C22 C 0.122393190 0.644545570 0.407215950 C23 C 0.074858690 0.574572900 0.398440230 H1 H 0.038456120 1.004459690 0.348841680 H2 H 0.030731320 1.154822540 0.432804270 H3 H 0.085769370 1.078017060 0.257541030 H4 H -0.014912340 0.795585070 0.350528410 H5 H 0.043690620 1.297472940 0.534530420 H6 H 0.159584270 1.135674150 0.165444280 H7 H -0.052442210 0.540970930 0.361304870 H8 H 0.204379120 0.821947850 0.417348470 H9 H 0.205821320 0.962227300 0.505096290 H10 H 0.260860390 0.885420660 0.329833500 H11 H 0.160178360 0.602989240 0.422820320 H12 H 0.185922770 1.141020430 0.593255680 H13 H 0.301816370 0.979219400 0.224168700 H14 H 0.089790400 0.384517800 0.420029010 O1 O 0.112736160 1.315177650 0.620561330 O2 O 0.264953080 1.102652330 0.135788360 O3 O -0.013531080 0.321555510 0.393044740 N1 N 0.076929950 1.241590210 0.536397160 N2 N 0.185337330 1.090261500 0.191162690 N3 N -0.012982940 0.533980770 0.374350350 N4 N 0.153532230 1.157328950 0.568024930 N5 N 0.261939760 1.006000960 0.222790600 N6 N 0.063619460 0.449719860 0.405978350 #END data_T2_01804 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.5519 _cell_length_b 14.548 _cell_length_c 22.9786 _cell_angle_alpha 90.0 _cell_angle_beta 123.8484 _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 0.380560580 0.594343240 0.822028650 C2 C 0.286774590 0.617036170 0.755947490 C3 C 0.234740300 0.559497570 0.698428260 C4 C 0.150795290 0.592986540 0.643220190 C5 C 0.009800960 0.615058220 0.540307580 C6 C 0.445632150 0.670356080 0.829425100 C7 C 0.527202250 0.657664560 0.833694840 C8 C 0.576893520 0.736010180 0.840297320 C9 C 0.682530640 0.840860630 0.851466790 C10 C 0.370463110 0.606388080 0.883553220 C11 C 0.388791350 0.539898240 0.933318430 C12 C 0.375217950 0.564429470 0.985422880 C13 C 0.364089050 0.569959320 1.080567630 C14 C 0.323809110 0.756302250 0.826171990 C15 C 0.255896180 0.705158240 0.758202030 C16 C 0.171929310 0.738749560 0.703014120 C17 C 0.119845030 0.681313460 0.645479950 C18 C 0.414753560 0.758478770 0.831679570 C19 C 0.464390420 0.836918420 0.838280610 C20 C 0.545943310 0.824337380 0.842556980 C21 C 0.339584410 0.694510760 0.885807700 C22 C 0.325980030 0.719151170 0.937904160 C23 C 0.344267780 0.652756180 0.987682700 H1 H 0.404543030 0.525894910 0.820275090 H2 H 0.258588650 0.491437670 0.696693550 H3 H 0.551047290 0.589605290 0.831954650 H4 H 0.412632880 0.471839770 0.931571880 H5 H 0.083615880 0.492057820 0.561011610 H6 H 0.699506100 0.698779640 0.845885950 H7 H 0.407952290 0.450765540 1.055612030 H8 H 0.299822310 0.824750330 0.827920760 H9 H 0.148081730 0.806804390 0.704761400 H10 H 0.440539660 0.904973870 0.840022520 H11 H 0.302126170 0.787207720 0.939639930 H12 H -0.006152610 0.748242010 0.567565670 H13 H 0.609739130 0.954964100 0.852441630 H14 H 0.318185670 0.706950580 1.062166990 O1 O -0.059515010 0.602858390 0.482851970 O2 O 0.749421260 0.874373070 0.857024080 O3 O 0.366473640 0.548619790 1.132478520 N1 N 0.083158860 0.554725450 0.579317520 N2 N 0.659247310 0.748091160 0.845774770 N3 N 0.386561110 0.516112780 1.041961070 N4 N 0.034812080 0.692699170 0.582847500 N5 N 0.610900300 0.886065030 0.849304300 N6 N 0.338213950 0.654086660 1.045490720 #END data_T2_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 15.8342 _cell_length_b 13.8694 _cell_length_c 21.9323 _cell_angle_alpha 90.0 _cell_angle_beta 33.6615 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029582840 0.713575220 0.843611500 C2 C 0.012153880 0.822398660 0.845141400 C3 C -0.109529560 0.868454530 0.889846080 C4 C -0.104080350 0.968541030 0.882994200 C5 C -0.149518340 1.129676620 0.892838510 C6 C 0.181608020 0.686176120 0.722877620 C7 C 0.202445360 0.617669140 0.664743800 C8 C 0.350448280 0.603161960 0.555036410 C9 C 0.568090520 0.552804460 0.375069610 C10 C 0.049674440 0.697865970 0.900102910 C11 C -0.040461120 0.639220360 0.991014120 C12 C -0.003466910 0.634583690 1.030393080 C13 C 0.009293830 0.602447890 1.125582030 C14 C 0.255796610 0.809675030 0.751887570 C15 C 0.135237090 0.874686520 0.795234350 C16 C 0.140837950 0.974815200 0.788328490 C17 C 0.019288950 1.020950490 0.832971180 C18 C 0.304692100 0.738464360 0.672970100 C19 C 0.452815350 0.724031090 0.563225200 C20 C 0.473818040 0.655571530 0.505012980 C21 C 0.172758470 0.750154290 0.850195520 C22 C 0.209907680 0.745581640 0.889495860 C23 C 0.119902130 0.686992980 0.980370200 H1 H -0.066022700 0.672963650 0.882376280 H2 H -0.204590660 0.828067930 0.928397490 H3 H 0.107383070 0.577287700 0.703292430 H4 H -0.135524530 0.598844730 1.029559190 H5 H -0.303738810 1.022571880 0.957348990 H6 H 0.353235540 0.494436960 0.483333890 H7 H -0.158360740 0.539906920 1.170435230 H8 H 0.351399100 0.850291990 0.713122430 H9 H 0.235892720 1.015193900 0.749792890 H10 H 0.547869010 0.764414840 0.524686830 H11 H 0.304960920 0.785970870 0.850953450 H12 H 0.054082570 1.174580900 0.812261660 H13 H 0.711058260 0.646444180 0.338246470 H14 H 0.199462960 0.691914390 1.025346270 O1 O -0.208675080 1.204189970 0.912087260 O2 O 0.654219500 0.510511640 0.289503830 O3 O -0.017739460 0.570243830 1.191972220 N1 N -0.203902250 1.035866750 0.918258320 N2 N 0.410619640 0.541866720 0.474866610 N3 N -0.067888310 0.584374840 1.117546550 N4 N -0.011189510 1.117734480 0.840118360 N5 N 0.603332460 0.623734890 0.396726320 N6 N 0.124824470 0.666243070 1.039406480 #END data_T2_01806 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 16.0502 _cell_length_b 22.0144 _cell_length_c 13.6317 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476177070 0.665363050 0.480196870 C2 C 0.571057650 0.663238070 0.490216110 C3 C 0.627094250 0.647025900 0.416831720 C4 C 0.711370030 0.647968000 0.440638020 C5 C 0.854585840 0.642204110 0.442146010 C6 C 0.441668400 0.623820140 0.560449550 C7 C 0.388889190 0.574448260 0.546135280 C8 C 0.364319330 0.542229320 0.629026260 C9 C 0.306650820 0.475273440 0.739573120 C10 C 0.450139930 0.729920070 0.508180520 C11 C 0.404514290 0.769769730 0.449900870 C12 C 0.387106360 0.826794830 0.488811690 C13 C 0.342660350 0.924547920 0.518187350 C14 C 0.526389000 0.695897580 0.653128460 C15 C 0.598377870 0.679851980 0.584308410 C16 C 0.682667420 0.680820780 0.608227920 C17 C 0.738753800 0.664620570 0.534949050 C18 C 0.468988820 0.640434070 0.654542480 C19 C 0.444463120 0.608243480 0.737533440 C20 C 0.391703180 0.558881730 0.723337560 C21 C 0.477460430 0.746534100 0.602273450 C22 C 0.460087830 0.803564650 0.641298030 C23 C 0.414490030 0.843447390 0.583122510 H1 H 0.454958830 0.652457500 0.407110670 H2 H 0.605990390 0.634200730 0.344162410 H3 H 0.367790370 0.561620000 0.473465370 H4 H 0.383421130 0.756937710 0.377230320 H5 H 0.785019670 0.621302650 0.315896890 H6 H 0.283377020 0.468481220 0.588192930 H7 H 0.316364190 0.879790950 0.385506750 H8 H 0.547612420 0.708801500 0.726213340 H9 H 0.703763410 0.693657780 0.680894960 H10 H 0.465564010 0.621077430 0.810199890 H11 H 0.481194050 0.816394720 0.713964220 H12 H 0.864443970 0.669601800 0.589437400 H13 H 0.362799540 0.516780880 0.861734070 H14 H 0.395786970 0.928089650 0.659048300 O1 O 0.926113240 0.634423230 0.416937970 O2 O 0.267230940 0.433707100 0.774581940 O3 O 0.310567410 0.973936150 0.508362300 N1 N 0.782440710 0.634724910 0.386371030 N2 N 0.313220850 0.491772490 0.641071670 N3 N 0.344054030 0.876496630 0.451495030 N4 N 0.825216320 0.660737590 0.533692410 N5 N 0.355996870 0.517784900 0.788393100 N6 N 0.386830080 0.902509250 0.598816520 #END data_T2_01807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7659 _cell_length_b 12.2502 _cell_length_c 24.8921 _cell_angle_alpha 90.0 _cell_angle_beta 93.1864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264584750 0.682995620 0.573836480 C2 C 0.421162050 0.681406140 0.573531330 C3 C 0.505280010 0.592063000 0.585717250 C4 C 0.645923890 0.607269920 0.583105750 C5 C 0.880829530 0.589693020 0.584758000 C6 C 0.228385410 0.774622450 0.612316330 C7 C 0.150381590 0.763677940 0.657128630 C8 C 0.128857380 0.857303520 0.687145560 C9 C 0.064464390 0.984447700 0.749007880 C10 C 0.212939900 0.720172350 0.517642880 C11 C 0.121994390 0.663423210 0.482841550 C12 C 0.087535380 0.711227690 0.433224590 C13 C -0.000723020 0.753802220 0.348114280 C14 C 0.365103330 0.869026900 0.547497700 C15 C 0.475854080 0.782626010 0.559200320 C16 C 0.616531210 0.797957570 0.556566120 C17 C 0.700743110 0.708725080 0.568741410 C18 C 0.283077880 0.875842990 0.597985310 C19 C 0.261634220 0.969574590 0.627977190 C20 C 0.183676780 0.958758970 0.672781350 C21 C 0.267632440 0.821392900 0.503311780 C22 C 0.233246300 0.869318820 0.453690380 C23 C 0.142354410 0.812682630 0.418860250 H1 H 0.222107340 0.604372690 0.584968640 H2 H 0.463032670 0.513889700 0.596780070 H3 H 0.108142980 0.685503170 0.668194050 H4 H 0.079765690 0.585246850 0.493910160 H5 H 0.753504350 0.458305660 0.603552520 H6 H 0.006108270 0.819706510 0.753920300 H7 H -0.053538330 0.608539500 0.386902590 H8 H 0.407589340 0.947647590 0.536366850 H9 H 0.658762990 0.876129890 0.545492990 H10 H 0.303874530 1.047745490 0.616906630 H11 H 0.275496050 0.947488530 0.442623130 H12 H 0.912502800 0.752567040 0.561890160 H13 H 0.165103810 1.113968840 0.712257530 H14 H 0.105457900 0.902802220 0.345240660 O1 O 0.995415710 0.551973040 0.589636510 O2 O 0.013746780 1.026651640 0.787130690 O3 O -0.064579660 0.749291200 0.305076060 N1 N 0.756699330 0.537216870 0.592510230 N2 N 0.057612160 0.875263250 0.733166670 N3 N 0.001786570 0.677757760 0.389872270 N4 N 0.842331290 0.695697980 0.570071930 N5 N 0.143244860 1.033744340 0.710728620 N6 N 0.087419280 0.836238910 0.367434040 #END data_T2_01808 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 21.515 _cell_length_b 14.559 _cell_length_c 21.4027 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558618610 0.554998550 0.673123290 C2 C 0.595218050 0.495670050 0.627017210 C3 C 0.577679320 0.409485180 0.605093990 C4 C 0.617543230 0.366419270 0.563130190 C5 C 0.666061960 0.268096930 0.494438730 C6 C 0.602715230 0.574790240 0.727547830 C7 C 0.591486410 0.555137960 0.790177670 C8 C 0.637658920 0.578629580 0.832784270 C9 C 0.697814190 0.603151080 0.920167240 C10 C 0.547753870 0.647032300 0.640420920 C11 C 0.490310320 0.688105180 0.629768040 C12 C 0.490256570 0.772331290 0.599069840 C13 C 0.465097230 0.908940960 0.551158930 C14 C 0.660741000 0.631753920 0.637473680 C15 C 0.650782900 0.537432890 0.607620270 C16 C 0.690705680 0.494436150 0.565637910 C17 C 0.673237250 0.408279180 0.543688110 C18 C 0.658280490 0.616553240 0.708150790 C19 C 0.704513970 0.640089670 0.750721090 C20 C 0.693353150 0.620489450 0.813342280 C21 C 0.603319120 0.688795350 0.621023770 C22 C 0.603337320 0.773056390 0.590311840 C23 C 0.545950450 0.814191190 0.579627790 H1 H 0.515459690 0.522556800 0.688188980 H2 H 0.534762570 0.377239340 0.620072090 H3 H 0.548571790 0.522885590 0.805155470 H4 H 0.447398230 0.655845200 0.644745710 H5 H 0.580529340 0.234878460 0.536225480 H6 H 0.609595730 0.541630040 0.925981530 H7 H 0.396546140 0.821562810 0.588144220 H8 H 0.703901320 0.664190080 0.622406450 H9 H 0.733615390 0.526697440 0.550654830 H10 H 0.747425790 0.672344570 0.735737750 H11 H 0.646251770 0.805303950 0.575328630 H12 H 0.742064850 0.356289120 0.479835470 H13 H 0.771130880 0.663042630 0.869592090 H14 H 0.558081860 0.942974510 0.531755390 O1 O 0.677477530 0.202242030 0.461873170 O2 O 0.715651110 0.605150100 0.973792540 O3 O 0.435824930 0.972815480 0.530059430 N1 N 0.614459080 0.282138940 0.532728580 N2 N 0.641651280 0.569058000 0.897299910 N3 N 0.442370130 0.830915150 0.581310970 N4 N 0.701457590 0.347527540 0.502358470 N5 N 0.728650030 0.634446080 0.866929810 N6 N 0.529368860 0.896303450 0.550940690 #END data_T2_01809 loop_ _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 14.3334 _cell_length_b 23.9189 _cell_length_c 20.739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036211520 0.475323740 0.823575510 C2 C 0.081881050 0.423248530 0.852504370 C3 C 0.035229620 0.377016620 0.877422480 C4 C 0.089641580 0.333666570 0.901627910 C5 C 0.145940830 0.252402570 0.946627400 C6 C 0.073909570 0.525068230 0.861917360 C7 C 0.020553810 0.564469560 0.894761380 C8 C 0.068261340 0.606773920 0.926887080 C9 C 0.112184840 0.683588630 0.986494050 C10 C 0.075808450 0.481171180 0.755414280 C11 C 0.024051760 0.483638660 0.698704880 C12 C 0.073358250 0.488995160 0.641256080 C13 C 0.120233400 0.497615930 0.535545230 C14 C 0.216024990 0.480468290 0.822286400 C15 C 0.179717740 0.426047770 0.851802860 C16 C 0.234242480 0.382710510 0.875995630 C17 C 0.187705710 0.336472280 0.900924760 C18 C 0.171746880 0.527867490 0.861215960 C19 C 0.219568760 0.570163410 0.893334550 C20 C 0.166325700 0.609579710 0.926184120 C21 C 0.173645830 0.483970380 0.754712810 C22 C 0.223065590 0.489332570 0.697278170 C23 C 0.171422180 0.491800890 0.640552890 H1 H -0.039782310 0.473148000 0.824121850 H2 H -0.040330650 0.374855470 0.877957200 H3 H -0.055006220 0.562306120 0.895300440 H4 H -0.051508050 0.481472720 0.699249160 H5 H 0.002052780 0.267387500 0.937193570 H6 H -0.028851310 0.662142540 0.973685840 H7 H -0.021481500 0.491871130 0.560848210 H8 H 0.292019100 0.482641100 0.821743000 H9 H 0.309802460 0.384872730 0.875446930 H10 H 0.295128990 0.572323400 0.892790120 H11 H 0.298626150 0.491490370 0.696739000 H12 H 0.286478900 0.275525140 0.935154310 H13 H 0.255574840 0.670281240 0.971645660 H14 H 0.262944720 0.500010010 0.558809070 O1 O 0.149954090 0.206751160 0.971671600 O2 O 0.109363340 0.725239460 1.019595110 O3 O 0.119043440 0.501592010 0.477361570 N1 N 0.066501120 0.282604380 0.929398950 N2 N 0.037594450 0.651848150 0.963541140 N3 N 0.044486530 0.492597200 0.577382630 N4 N 0.219685170 0.286987140 0.928300530 N5 N 0.190778600 0.656230770 0.962443130 N6 N 0.197670820 0.496979750 0.576284410 #END data_T2_01810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3828 _cell_length_b 21.878 _cell_length_c 15.0851 _cell_angle_alpha 90.0 _cell_angle_beta 139.4854 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437606050 0.777506640 0.504167760 C2 C 0.514644730 0.753684240 0.581573080 C3 C 0.572920090 0.736284830 0.718141960 C4 C 0.638936680 0.715735490 0.769796840 C5 C 0.757408520 0.679195460 0.902220260 C6 C 0.427993850 0.839808360 0.446292450 C7 C 0.413401140 0.894847930 0.469097860 C8 C 0.406525460 0.946750390 0.406950710 C9 C 0.390463290 1.043916820 0.329337990 C10 C 0.379569240 0.735187420 0.381278280 C11 C 0.324279860 0.702238160 0.349448870 C12 C 0.276702760 0.666126960 0.232662380 C13 C 0.185525620 0.600853580 0.054212390 C14 C 0.451345960 0.771901680 0.353036150 C15 C 0.522120490 0.750634570 0.499341980 C16 C 0.588126970 0.730081370 0.550873280 C17 C 0.646429830 0.712678710 0.687374610 C18 C 0.435469730 0.836758760 0.364060950 C19 C 0.428608300 0.888644360 0.301827620 C20 C 0.414018730 0.943693780 0.324528440 C21 C 0.387045110 0.732137710 0.299046710 C22 C 0.339486940 0.696034760 0.182179560 C23 C 0.284195840 0.663070160 0.150240250 H1 H 0.431801850 0.779875260 0.568044000 H2 H 0.567139930 0.738636030 0.781640200 H3 H 0.407626740 0.897200190 0.532604650 H4 H 0.318512140 0.704591910 0.412965580 H5 H 0.720098510 0.691697800 0.981727750 H6 H 0.384151520 1.025599800 0.457241260 H7 H 0.196548580 0.619968820 0.205390140 H8 H 0.457155320 0.769532690 0.289167640 H9 H 0.593894430 0.727721800 0.487356660 H10 H 0.434381420 0.886285860 0.238319370 H11 H 0.345266500 0.693677990 0.118680740 H12 H 0.741831900 0.682831910 0.742669880 H13 H 0.405883170 1.016734100 0.218180630 H14 H 0.218280940 0.611103970 -0.033669560 O1 O 0.820763520 0.659860710 0.998106790 O2 O 0.379510410 1.098417360 0.309215070 O3 O 0.133114150 0.565643210 -0.021562500 N1 N 0.706595110 0.695297900 0.898548110 N2 N 0.392365800 1.007626690 0.407966690 N3 N 0.216870770 0.628222390 0.172366910 N4 N 0.718299940 0.690522910 0.769797890 N5 N 0.404071140 1.002851870 0.279217120 N6 N 0.228576010 0.623447380 0.043617080 #END data_T2_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 14.8352 _cell_length_b 27.9009 _cell_length_c 12.5236 _cell_angle_alpha 90.0 _cell_angle_beta 104.4544 _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 0.204892150 0.846064250 0.562144670 C2 C 0.113362920 0.873561760 0.523122530 C3 C 0.025070450 0.856161060 0.521306000 C4 C -0.049785870 0.886916600 0.482681900 C5 C -0.193816200 0.922651440 0.427443280 C6 C 0.250938920 0.846622740 0.465632300 C7 C 0.278344890 0.806563810 0.415450190 C8 C 0.319221340 0.814657680 0.328459950 C9 C 0.388787450 0.808570090 0.183975940 C10 C 0.266754440 0.876602470 0.652927540 C11 C 0.307426520 0.861758020 0.760242550 C12 C 0.361564560 0.895073190 0.830789050 C13 C 0.455601460 0.935534780 0.977054550 C14 C 0.228837840 0.931744910 0.496681790 C15 C 0.126391970 0.920180690 0.487504220 C16 C 0.051573030 0.950990190 0.448853530 C17 C -0.036726570 0.933643930 0.446980830 C18 C 0.263967990 0.893241960 0.430013590 C19 C 0.304847560 0.901393960 0.342996930 C20 C 0.332280610 0.861385060 0.292758480 C21 C 0.279783490 0.923221750 0.617308960 C22 C 0.333929100 0.956587580 0.687789470 C23 C 0.374623900 0.941800410 0.795088130 H1 H 0.194768820 0.809853420 0.589809270 H2 H 0.015014200 0.820157940 0.548825220 H3 H 0.268282210 0.770560490 0.442963450 H4 H 0.297356450 0.825754340 0.787748610 H5 H -0.178052010 0.852035980 0.487835660 H6 H 0.355331710 0.747594430 0.264948520 H7 H 0.416476520 0.863832950 0.991008020 H8 H 0.238954880 0.967955950 0.469013800 H9 H 0.061641050 0.986995550 0.421356050 H10 H 0.314909280 0.937399100 0.315493580 H11 H 0.343983850 0.992592360 0.660278700 H12 H -0.140174890 0.987564310 0.384287730 H13 H 0.393211030 0.883122740 0.161401570 H14 H 0.454355340 0.999361050 0.887459300 O1 O -0.276960330 0.929483290 0.406796600 O2 O 0.423614020 0.792306590 0.114058090 O3 O 0.503912440 0.944979590 1.067690110 N1 N -0.145013850 0.881309090 0.469988480 N2 N 0.353893600 0.783615730 0.261492430 N3 N 0.411110970 0.892338220 0.940624210 N4 N -0.124614110 0.954300930 0.414220600 N5 N 0.374292830 0.856607560 0.205723960 N6 N 0.431510280 0.965330170 0.884856030 #END data_T2_01812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 15.4181 _cell_length_b 17.5243 _cell_length_c 12.3274 _cell_angle_alpha 90.0 _cell_angle_beta 47.4623 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104468210 0.855917450 0.194746230 C2 C 0.138241550 0.778886100 0.215558360 C3 C 0.093568500 0.748151780 0.348949460 C4 C 0.135695840 0.676945600 0.344663440 C5 C 0.175568070 0.563199780 0.396864340 C6 C 0.219304970 0.900635860 0.085121600 C7 C 0.242819530 0.972297430 0.108814310 C8 C 0.353143660 1.003511070 -0.005201330 C9 C 0.518862200 1.078785300 -0.155510210 C10 C 0.061448700 0.838997700 0.116025190 C11 C -0.047785860 0.858803230 0.165732360 C12 C -0.070246500 0.838142710 0.077745440 C13 C -0.149596190 0.817674360 -0.024521220 C14 C 0.258892550 0.783927010 -0.050240700 C15 C 0.222263930 0.739716120 0.082260580 C16 C 0.264481260 0.668474680 0.077804250 C17 C 0.219913530 0.637684510 0.211055820 C18 C 0.303328040 0.861465640 -0.048177000 C19 C 0.413734070 0.892619370 -0.162333610 C20 C 0.437361790 0.964249970 -0.138809260 C21 C 0.145471680 0.799827370 -0.017273460 C22 C 0.123127920 0.779125730 -0.105414140 C23 C 0.013970960 0.798881710 -0.055861930 H1 H 0.039205130 0.886340870 0.298286590 H2 H 0.028669330 0.778403330 0.451893780 H3 H 0.177924010 1.002546640 0.211762690 H4 H -0.112676900 0.889049970 0.268685380 H5 H 0.053949990 0.641828830 0.563193260 H6 H 0.368231820 1.113851900 0.057487590 H7 H -0.243743670 0.874789360 0.177426730 H8 H 0.324157110 0.753500370 -0.153776520 H9 H 0.329364400 0.638223150 -0.025144920 H10 H 0.478620830 0.862365580 -0.265278820 H11 H 0.188019530 0.748869790 -0.208355280 H12 H 0.298215860 0.527955560 0.175676660 H13 H 0.612497400 0.999979740 -0.330030790 H14 H 0.000523360 0.760917480 -0.210091740 O1 O 0.174332790 0.511226100 0.462582580 O2 O 0.587115790 1.131200880 -0.201634960 O3 O -0.216677010 0.817199750 -0.044092800 N1 N 0.110659100 0.630742910 0.454583240 N2 N 0.404640300 1.072261900 -0.018439030 N3 N -0.167775580 0.848668600 0.093727320 N4 N 0.242213850 0.569413950 0.245877380 N5 N 0.536195470 1.010932760 -0.227144690 N6 N -0.036220570 0.787339310 -0.114978490 #END data_T2_01813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.7198 _cell_length_b 31.5542 _cell_length_c 9.9284 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836386590 0.413403040 0.178851590 C2 C 0.841569640 0.417729160 0.331961150 C3 C 0.893031940 0.438353240 0.402005330 C4 C 0.888522350 0.438807570 0.541831690 C5 C 0.904646120 0.448445210 0.769439660 C6 C 0.831890390 0.365873300 0.149865880 C7 C 0.875218490 0.342881200 0.066770700 C8 C 0.862566720 0.299711480 0.053414550 C9 C 0.863658540 0.228843790 -0.001692220 C10 C 0.767580450 0.432070900 0.139593430 C11 C 0.756836620 0.464751890 0.047903810 C12 C 0.690101530 0.477271020 0.025960440 C13 C 0.591378040 0.509183640 -0.044988270 C14 C 0.736782900 0.377517360 0.302960120 C15 C 0.787375100 0.398203730 0.399488500 C16 C 0.782793110 0.398635950 0.539365270 C17 C 0.834201810 0.419236760 0.609516080 C18 C 0.777695580 0.346347690 0.217393750 C19 C 0.764978550 0.303163510 0.204132330 C20 C 0.808246190 0.280140530 0.121099140 C21 C 0.713385540 0.412545340 0.207121390 C22 C 0.646597350 0.425034330 0.185264590 C23 C 0.635781070 0.457700280 0.093644620 H1 H 0.878483010 0.428569340 0.126404130 H2 H 0.934882010 0.453435570 0.349845900 H3 H 0.917071830 0.357962750 0.014619340 H4 H 0.798693880 0.479832380 -0.004238420 H5 H 0.973445090 0.472350330 0.626622100 H6 H 0.935916570 0.271305690 -0.079361940 H7 H 0.686649770 0.527960520 -0.118969070 H8 H 0.694688890 0.362351190 0.355415560 H9 H 0.740933500 0.383559090 0.591510570 H10 H 0.723122150 0.288085880 0.256285510 H11 H 0.604744800 0.409955450 0.237426470 H12 H 0.815893440 0.415586990 0.822934770 H13 H 0.778364060 0.214542230 0.116948060 H14 H 0.529097880 0.471196500 0.077341540 O1 O 0.928548850 0.459171330 0.876443550 O2 O 0.879252530 0.195113610 -0.050832320 O3 O 0.551859260 0.532215570 -0.102839210 N1 N 0.930107160 0.456122680 0.640642130 N2 N 0.895009400 0.268067120 -0.019710030 N3 N 0.661848580 0.508128040 -0.056789270 N4 N 0.845254090 0.425551550 0.746370520 N5 N 0.810156570 0.237495860 0.086019030 N6 N 0.576995550 0.477556870 0.048939840 #END data_T2_01814 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 44.0623 _cell_length_b 15.0 _cell_length_c 9.4697 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076401880 0.980225630 0.680290940 C2 C 0.106671240 0.933642070 0.708783730 C3 C 0.115380400 0.894112820 0.835422370 C4 C 0.143987080 0.854974830 0.840064750 C5 C 0.188100740 0.782584000 0.901910690 C6 C 0.084284840 1.074522730 0.630916670 C7 C 0.074169200 1.153485420 0.692077280 C8 C 0.083944470 1.232862640 0.631215260 C9 C 0.093300480 1.379188840 0.572162260 C10 C 0.062449490 0.932983210 0.552702880 C11 C 0.033979350 0.892901980 0.548116380 C12 C 0.025396910 0.853200320 0.421497390 C13 C 0.000873030 0.779751300 0.241086510 C14 C 0.111793460 0.980927500 0.463193610 C15 C 0.125927790 0.934024000 0.590660670 C16 C 0.154550840 0.894889610 0.595144560 C17 C 0.163288410 0.855357600 0.721667090 C18 C 0.103541530 1.074904750 0.512792970 C19 C 0.113340100 1.154262110 0.451797110 C20 C 0.103245860 1.233245630 0.512817500 C21 C 0.081706190 0.933365080 0.434579060 C22 C 0.073150040 0.893678870 0.307837580 C23 C 0.044698160 0.853583050 0.303099930 H1 H 0.061445300 0.979928220 0.772045020 H2 H 0.100506060 0.893813260 0.926641490 H3 H 0.059296780 1.153186280 0.783303150 H4 H 0.019109120 0.892603670 0.639350170 H5 H 0.152166360 0.798757820 1.045711320 H6 H 0.065373940 1.344950620 0.743816930 H7 H -0.019238160 0.796152700 0.440735000 H8 H 0.126751670 0.981223380 0.371445240 H9 H 0.169420620 0.895179550 0.503909250 H10 H 0.128211750 1.154552520 0.360568410 H11 H 0.088023850 0.893970550 0.216616430 H12 H 0.208148130 0.799867990 0.702309940 H13 H 0.121355190 1.346061430 0.400413460 H14 H 0.036743370 0.797264580 0.097332430 O1 O 0.207132320 0.742501490 0.968755380 O2 O 0.093133280 1.459889140 0.572226470 O3 O -0.017996970 0.739071050 0.174156430 N1 N 0.159519180 0.810721250 0.946944940 N2 N 0.078338330 1.321622540 0.664569510 N3 N -0.000810040 0.808312130 0.381059390 N4 N 0.189669370 0.811319120 0.761998220 N5 N 0.108488700 1.322220520 0.479623290 N6 N 0.029340300 0.808909870 0.196112840 #END data_T2_01815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2421 _cell_length_b 9.6664 _cell_length_c 23.5506 _cell_angle_alpha 90.0 _cell_angle_beta 85.7429 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175236290 0.660840800 0.099776670 C2 C 0.125274590 0.701841170 0.064477050 C3 C 0.128772380 0.790328220 0.017729060 C4 C 0.078191290 0.814626630 -0.008763110 C5 C 0.008444560 0.887524460 -0.066496560 C6 C 0.156574010 0.699756930 0.161364340 C7 C 0.186392450 0.786509140 0.196103210 C8 C 0.162140170 0.809056640 0.251116730 C9 C 0.140988950 0.878705750 0.343802950 C10 C 0.178072930 0.502777540 0.098138950 C11 C 0.225960740 0.423903280 0.079693330 C12 C 0.219780750 0.280786920 0.081504740 C13 C 0.231982290 0.044688910 0.075998600 C14 C 0.079030370 0.546590270 0.135827910 C15 C 0.072928920 0.639677160 0.084092630 C16 C 0.022294240 0.663878530 0.057629660 C17 C 0.025723900 0.752318060 0.010898020 C18 C 0.104227980 0.637592730 0.180980070 C19 C 0.079913150 0.660058240 0.236004140 C20 C 0.109672640 0.746748290 0.270778020 C21 C 0.125726870 0.440613140 0.117754620 C22 C 0.119482010 0.297453260 0.119594140 C23 C 0.167313520 0.218478400 0.101165850 H1 H 0.215894450 0.709129330 0.084539360 H2 H 0.169202050 0.838324250 0.002578980 H3 H 0.226819860 0.834514030 0.180951900 H4 H 0.266385540 0.471918770 0.064540780 H5 H 0.094562450 0.953900540 -0.079436620 H6 H 0.215910230 0.945815330 0.296195310 H7 H 0.299207910 0.182287040 0.051009200 H8 H 0.038370240 0.498307950 0.151063120 H9 H -0.018130280 0.615855270 0.072777790 H10 H 0.039486400 0.612043690 0.251151100 H11 H 0.079052690 0.249449270 0.134740190 H12 H -0.057614450 0.773180550 -0.022411290 H13 H 0.063733930 0.765093240 0.353221440 H14 H 0.147031280 0.001566900 0.108035750 O1 O -0.015584760 0.944985120 -0.103807700 O2 O 0.143800970 0.934352030 0.389562020 O3 O 0.253204200 -0.068487590 0.067519840 N1 N 0.066476630 0.895403870 -0.055378980 N2 N 0.179979340 0.887857030 0.295979250 N3 N 0.257899820 0.173667520 0.066653730 N4 N -0.015481600 0.798072810 -0.024666700 N5 N 0.098020890 0.790526730 0.326691490 N6 N 0.175941340 0.076336770 0.097365900 #END data_T2_01816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.5423 _cell_length_b 22.7412 _cell_length_c 10.4607 _cell_angle_alpha 90.0 _cell_angle_beta 94.1358 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357358590 0.084729540 0.891410080 C2 C 0.352207200 0.146360490 0.832924950 C3 C 0.386951710 0.196129680 0.880077650 C4 C 0.375283880 0.248353160 0.812744850 C5 C 0.374002900 0.343672660 0.738473520 C6 C 0.284113210 0.066763560 0.916643750 C7 C 0.261582900 0.049594670 1.034215190 C8 C 0.192630180 0.034859400 1.037309560 C9 C 0.085634920 0.006598250 1.093008130 C10 C 0.379293330 0.044029100 0.785350770 C11 C 0.436809190 0.007762940 0.792506660 C12 C 0.447925130 -0.026069720 0.685156600 C13 C 0.488705660 -0.089573980 0.537017160 C14 C 0.274783410 0.089070340 0.687706820 C15 C 0.307277970 0.148722210 0.722089780 C16 C 0.295559710 0.200933890 0.654624140 C17 C 0.330250250 0.250720400 0.701651940 C18 C 0.239183620 0.069125360 0.805807970 C19 C 0.170189960 0.054399050 0.808759270 C20 C 0.147596290 0.037226700 0.926216660 C21 C 0.334363800 0.046390890 0.674514800 C22 C 0.345416640 0.012567270 0.567052170 C23 C 0.402891600 -0.023702520 0.574063920 H1 H 0.392257010 0.082897090 0.977500800 H2 H 0.421655040 0.194301160 0.965670590 H3 H 0.296284820 0.047770500 1.119810470 H4 H 0.471509310 0.005943740 0.878105020 H5 H 0.434416660 0.318542080 0.903896180 H6 H 0.170416880 0.009943800 1.228470570 H7 H 0.539432370 -0.078087330 0.719456290 H8 H 0.239884900 0.090906850 0.601616660 H9 H 0.260864720 0.202753720 0.569019000 H10 H 0.135493590 0.056223130 0.723156460 H11 H 0.310718190 0.014396110 0.481452560 H12 H 0.303800620 0.325408170 0.581681480 H13 H 0.039800720 0.016808490 0.906255630 H14 H 0.408815400 -0.071222210 0.397242370 O1 O 0.385730130 0.395657560 0.728132740 O2 O 0.038985860 -0.009672620 1.154436070 O3 O 0.523666910 -0.125288950 0.485875770 N1 N 0.400858960 0.304932670 0.832572570 N2 N 0.153914960 0.016282330 1.136178680 N3 N 0.499073040 -0.066073990 0.660071400 N4 N 0.330512810 0.308630440 0.659036530 N5 N 0.083568610 0.019980470 0.962642810 N6 N 0.428726800 -0.062375910 0.486535150 #END data_T2_01817 loop_ _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 23.4131 _cell_length_b 13.0056 _cell_length_c 9.7501 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325072320 0.645075580 0.058849550 C2 C 0.273037750 0.664969350 0.149937130 C3 C 0.228863130 0.595985500 0.175553390 C4 C 0.185181610 0.628829450 0.261789600 C5 C 0.104337530 0.644995140 0.394462730 C6 C 0.325309260 0.730620950 -0.048822270 C7 C 0.325089680 0.716855230 -0.190378590 C8 C 0.325379550 0.804929770 -0.271346910 C9 C 0.325693610 0.923019780 -0.447247380 C10 C 0.377492960 0.663529660 0.149197750 C11 C 0.421138880 0.593336630 0.174189850 C12 C 0.465301520 0.624966440 0.259818420 C13 C 0.546584770 0.638880930 0.391393940 C14 C 0.325974920 0.826253220 0.166698020 C15 C 0.273528980 0.763548300 0.208617540 C16 C 0.229862210 0.796508170 0.294917300 C17 C 0.185673980 0.727637550 0.320606530 C18 C 0.325800420 0.829200570 0.009858400 C19 C 0.326088660 0.917379960 -0.071013270 C20 C 0.325871820 0.903738190 -0.212530180 C21 C 0.377984140 0.762109280 0.207878670 C22 C 0.422137830 0.793860340 0.293554210 C23 C 0.465793930 0.723774320 0.318635250 H1 H 0.324688870 0.568504740 0.013271040 H2 H 0.228489320 0.519849910 0.130240390 H3 H 0.324711360 0.640719890 -0.235692120 H4 H 0.420755310 0.517201670 0.128875200 H5 H 0.122314360 0.509364050 0.285365530 H6 H 0.324972410 0.763895950 -0.485221730 H7 H 0.527186090 0.503761140 0.282572770 H8 H 0.326354550 0.902823380 0.212278750 H9 H 0.230246840 0.872639120 0.340243670 H10 H 0.326468880 0.993511170 -0.025687490 H11 H 0.422512960 0.869992280 0.338878330 H12 H 0.123742250 0.795947950 0.455958600 H13 H 0.326401580 1.050480280 -0.314629500 H14 H 0.528614630 0.790346050 0.453163560 O1 O 0.059556910 0.626639820 0.451489210 O2 O 0.325741820 0.960950470 -0.560625540 O3 O 0.591330950 0.619276490 0.447833360 N1 N 0.135733270 0.580844100 0.308067280 N2 N 0.325288410 0.818929980 -0.412729290 N3 N 0.514444110 0.575616220 0.305416110 N4 N 0.136502430 0.735190270 0.399944070 N5 N 0.326057170 0.973276290 -0.320852620 N6 N 0.515212980 0.729962560 0.397293180 #END data_T2_01818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4883 _cell_length_b 14.9125 _cell_length_c 48.8536 _cell_angle_alpha 90.0 _cell_angle_beta 137.6338 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417919310 0.911694950 0.839454280 C2 C 0.590810540 0.880053770 0.872513320 C3 C 0.719524790 0.924836530 0.885285380 C4 C 0.868092380 0.884807200 0.915926890 C5 C 1.133628620 0.847948240 0.964673170 C6 C 0.322184580 0.835858500 0.808235080 C7 C 0.224983380 0.843466450 0.766945170 C8 C 0.147574770 0.766256230 0.743513400 C9 C -0.003944880 0.660786150 0.692467010 C10 C 0.364874140 0.915990190 0.859355580 C11 C 0.303630650 0.990985290 0.861064580 C12 C 0.262202290 0.981180860 0.880644890 C13 C 0.177096620 1.000115220 0.908983290 C14 C 0.453181840 0.760800730 0.871242590 C15 C 0.609996630 0.797952080 0.889809340 C16 C 0.758552280 0.757830770 0.920467840 C17 C 0.887323170 0.802514670 0.933263150 C18 C 0.341370860 0.753756230 0.825531190 C19 C 0.264011620 0.676458950 0.802128060 C20 C 0.166805580 0.683963400 0.760849610 C21 C 0.384060540 0.833887930 0.876651760 C22 C 0.342658480 0.823978620 0.896247190 C23 C 0.281432960 0.898888530 0.897981110 H1 H 0.403021590 0.975466550 0.826020270 H2 H 0.704700200 0.988248280 0.871928680 H3 H 0.210168120 0.906876490 0.753588880 H4 H 0.288825840 1.054393230 0.847708600 H5 H 1.046752730 0.966301410 0.930294630 H6 H 0.005288770 0.794956360 0.681088600 H7 H 0.171072880 1.105613450 0.879316120 H8 H 0.468089570 0.697028490 0.884677720 H9 H 0.773363990 0.694426950 0.933827090 H10 H 0.278832400 0.613053410 0.815487680 H11 H 0.357488970 0.760570730 0.909606960 H12 H 1.102530150 0.727619350 0.980576880 H13 H 0.061062720 0.556274350 0.731370440 H14 H 0.226847080 0.866930700 0.929597600 O1 O 1.274956610 0.850315880 0.986805730 O2 O -0.092952020 0.625267960 0.659489400 O3 O 0.124814770 1.033297610 0.919852140 N1 N 1.018320700 0.910545970 0.935429690 N2 N 0.044167880 0.750269160 0.702326890 N3 N 0.199192660 1.040844130 0.887733860 N4 N 1.048360650 0.781998450 0.962510320 N5 N 0.074208550 0.621721410 0.729407530 N6 N 0.229233390 0.912296400 0.914814610 #END data_T2_01819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5603 _cell_length_b 12.4936 _cell_length_c 32.8468 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124413820 0.225485020 0.890584490 C2 C 0.230145790 0.191076740 0.871536660 C3 C 0.293043850 0.252653670 0.845685500 C4 C 0.386886360 0.206699280 0.831522250 C5 C 0.546567890 0.168825520 0.800270940 C6 C 0.042541930 0.141271740 0.877830590 C7 C -0.052341550 0.160956920 0.857267200 C8 C -0.116317910 0.073102360 0.848397760 C9 C -0.247896940 -0.042092570 0.826921980 C10 C 0.138188880 0.213278190 0.936622370 C11 C 0.123772480 0.293519760 0.965491590 C12 C 0.140291530 0.266239180 1.006065670 C13 C 0.157280310 0.262840040 1.075842020 C14 C 0.179442970 0.034164720 0.911394640 C15 C 0.260087080 0.086979160 0.882859550 C16 C 0.353948640 0.040905380 0.868717700 C17 C 0.416897320 0.102359730 0.842871470 C18 C 0.072483390 0.037173450 0.889153490 C19 C 0.008564070 -0.050793580 0.880299610 C20 C -0.086307010 -0.031237530 0.859746900 C21 C 0.168130490 0.109179900 0.947945320 C22 C 0.184677570 0.081770350 0.988523810 C23 C 0.170302410 0.161899860 1.017414910 H1 H 0.101159570 0.306342020 0.881788470 H2 H 0.269919620 0.333052270 0.836945050 H3 H -0.075462200 0.241354380 0.848523870 H4 H 0.100655620 0.373915840 0.956744830 H5 H 0.469699760 0.316844410 0.792323650 H6 H -0.257639700 0.123749910 0.816726520 H7 H 0.113323800 0.402918490 1.044607680 H8 H 0.202702160 -0.046692410 0.920188550 H9 H 0.377072940 -0.039486800 0.877466660 H10 H 0.031691810 -0.131186890 0.889045740 H11 H 0.207808590 0.001375360 0.997266540 H12 H 0.556743920 0.014217000 0.825240930 H13 H -0.170597280 -0.178877660 0.849644510 H14 H 0.200365750 0.100290250 1.077525060 O1 O 0.626462930 0.176720260 0.779879340 O2 O -0.328855000 -0.076895060 0.811935360 O3 O 0.158393870 0.289777170 1.111240470 N1 N 0.466437490 0.244720200 0.805880300 N2 N -0.213898370 0.064100340 0.828701190 N3 N 0.133061130 0.325220650 1.041857760 N4 N 0.513317010 0.081733460 0.823608710 N5 N -0.167018600 -0.098886600 0.846429360 N6 N 0.179941080 0.162233690 1.059586060 #END data_T2_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 _cell_length_a 22.674 _cell_length_b 12.6356 _cell_length_c 15.3976 _cell_angle_alpha 90.0 _cell_angle_beta 150.1323 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402276060 0.792759140 0.586764510 C2 C 0.364621720 0.759880370 0.630217640 C3 C 0.374594420 0.821333680 0.717607750 C4 C 0.335060360 0.776931090 0.744550940 C5 C 0.283732500 0.741189840 0.820706010 C6 C 0.489740830 0.708413620 0.667393140 C7 C 0.604955340 0.726577560 0.786072780 C8 C 0.670677660 0.638876910 0.844292890 C9 C 0.813592280 0.523234560 0.978147270 C10 C 0.292208400 0.781193440 0.389077270 C11 C 0.241301770 0.860564460 0.273730970 C12 C 0.140858450 0.834088660 0.097869860 C13 C -0.022904440 0.831443450 -0.200294370 C14 C 0.314181290 0.604419580 0.479163660 C15 C 0.316689230 0.657404620 0.571671690 C16 C 0.277093330 0.612884380 0.598517720 C17 C 0.287016360 0.674217130 0.685868820 C18 C 0.441808180 0.605937160 0.608847080 C19 C 0.507453180 0.518126100 0.666981600 C20 C 0.622633890 0.536162610 0.785611140 C21 C 0.244275540 0.678716970 0.330530940 C22 C 0.143800400 0.652114060 0.154640720 C23 C 0.092814500 0.731374940 0.039187750 H1 H 0.439507730 0.872356430 0.632243170 H2 H 0.411604010 0.900479720 0.762805340 H3 H 0.641968510 0.805722510 0.831281210 H4 H 0.278319540 0.939708050 0.318952450 H5 H 0.359698920 0.886547110 0.881489770 H6 H 0.844782310 0.687009970 1.025613410 H7 H 0.078963110 0.969178230 -0.053236410 H8 H 0.276950500 0.524822210 0.433692080 H9 H 0.240065310 0.533744750 0.553284460 H10 H 0.470428700 0.438985380 0.621759020 H11 H 0.106780860 0.572971690 0.109431290 H12 H 0.220351840 0.588634600 0.711288050 H13 H 0.705435000 0.389097290 0.855409340 H14 H -0.060382540 0.671264860 -0.223437790 O1 O 0.268652980 0.749813380 0.878963990 O2 O 0.905772530 0.487736040 1.068244130 O3 O -0.100086150 0.858348240 -0.348750940 N1 N 0.331947180 0.815297750 0.825182950 N2 N 0.785693280 0.628651620 0.960013570 N3 N 0.069382850 0.892577460 -0.049114680 N4 N 0.256898570 0.654850320 0.733516680 N5 N 0.710645010 0.468203980 0.868348240 N6 N -0.005665830 0.732129800 -0.140780590 #END data_T2_01821 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 21.2822 _cell_length_b 21.2822 _cell_length_c 20.9772 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080732190 -0.042698760 0.848076410 C2 C 0.116971700 0.015973620 0.827523780 C3 C 0.173231740 0.037142890 0.853652070 C4 C 0.198873400 0.091782820 0.828187680 C5 C 0.259562290 0.178024070 0.803724750 C6 C 0.014668750 -0.020382390 0.865761270 C7 C -0.015112140 -0.029782530 0.924054000 C8 C -0.075532060 -0.005724750 0.930756620 C9 C -0.173671310 0.024067650 0.965654650 C10 C 0.073295260 -0.082985440 0.788159770 C11 C 0.092833190 -0.145015570 0.781193470 C12 C 0.081749220 -0.173598200 0.722620430 C13 C 0.074667110 -0.240956890 0.637045110 C14 C 0.026241090 0.016829920 0.756273970 C15 C 0.087322970 0.048363140 0.777573950 C16 C 0.112922390 0.103027600 0.752047470 C17 C 0.169155780 0.124247630 0.778121690 C18 C -0.014980200 0.012007420 0.815811180 C19 C -0.075422020 0.036102960 0.822448330 C20 C -0.105249840 0.026740250 0.880690670 C21 C 0.043646370 -0.050595650 0.738209590 C22 C 0.032523530 -0.079130400 0.679588450 C23 C 0.052031640 -0.141133500 0.672554540 H1 H 0.103762860 -0.067855380 0.886875000 H2 H 0.196129990 0.012122480 0.892224780 H3 H 0.007787770 -0.054798620 0.962628580 H4 H 0.115734860 -0.170026630 0.819770380 H5 H 0.285246120 0.114806720 0.876198870 H6 H -0.111382590 -0.026146520 1.024443720 H7 H 0.115983610 -0.268766080 0.723600870 H8 H 0.003212900 0.041990010 0.717476190 H9 H 0.090025060 0.128036860 0.713466760 H10 H -0.098317750 0.061116440 0.783869460 H11 H 0.009629220 -0.054111950 0.641011980 H12 H 0.199052890 0.208968120 0.730987130 H13 H -0.197576770 0.068013760 0.879231690 H14 H 0.029789100 -0.174605060 0.578389490 O1 O 0.301282280 0.216685190 0.804039410 O2 O -0.219666000 0.031545810 0.998746340 O3 O 0.078971460 -0.287114900 0.603607800 N1 N 0.253170350 0.125229530 0.842600860 N2 N -0.117827200 -0.006608190 0.981270160 N3 N 0.094829040 -0.233556040 0.699874380 N4 N 0.206749030 0.175942130 0.764393750 N5 N -0.164248440 0.044104810 0.903063210 N6 N 0.048407850 -0.182843110 0.621667210 #END data_T2_01822 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 19.0969 _cell_length_b 19.0969 _cell_length_c 19.0969 _cell_angle_alpha 111.3263 _cell_angle_beta 111.3263 _cell_angle_gamma 111.3263 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276860100 0.789190150 0.787877080 C2 C 0.329080220 0.883858980 0.806996500 C3 C 0.356508550 0.965629050 0.879590960 C4 C 0.403555650 1.044855660 0.885057830 C5 C 0.481806680 1.192191310 0.924447450 C6 C 0.190053810 0.728312590 0.690540080 C7 C 0.100549240 0.679267660 0.665187590 C8 C 0.030641210 0.627643780 0.572685440 C9 C -0.106945650 0.533485400 0.431274900 C10 C 0.335322990 0.752278190 0.784417870 C11 C 0.367998040 0.723420660 0.838027690 C12 C 0.420305030 0.691997240 0.824512900 C13 C 0.508281410 0.635125890 0.828884110 C14 C 0.311762010 0.784629150 0.668431700 C15 C 0.348070340 0.881377170 0.742006090 C16 C 0.395137100 0.960580960 0.747391920 C17 C 0.422589990 1.042368120 0.819916380 C18 C 0.209043960 0.725830800 0.625549210 C19 C 0.139178300 0.674219700 0.532987260 C20 C 0.049675360 0.625156220 0.507543700 C21 C 0.354313310 0.749796450 0.719427050 C22 C 0.406626660 0.718372630 0.705827960 C23 C 0.439339350 0.689509660 0.759371590 H1 H 0.262110310 0.791120760 0.838358910 H2 H 0.341847240 0.967541670 0.929785800 H3 H 0.085887260 0.681185700 0.715383110 H4 H 0.353334920 0.725344810 0.888223790 H5 H 0.438361140 1.161552570 1.002330080 H6 H -0.100642350 0.558498370 0.550828420 H7 H 0.462610350 0.651573770 0.914851760 H8 H 0.326513140 0.782704370 0.617951870 H9 H 0.409808680 0.958660780 0.697201860 H10 H 0.153849170 0.672304820 0.482797830 H11 H 0.421296000 0.716463400 0.655638650 H12 H 0.493568470 1.154337900 0.813393250 H13 H -0.045435570 0.551281650 0.361890720 H14 H 0.517816030 0.644357190 0.725913380 O1 O 0.519764020 1.274241780 0.964186420 O2 O -0.188180560 0.482161430 0.371167560 O3 O 0.551622660 0.604421640 0.849295660 N1 N 0.440012210 1.135910180 0.947130540 N2 N -0.064164730 0.571832170 0.524803840 N3 N 0.462666680 0.658866220 0.865284060 N4 N 0.469745400 1.132024410 0.845374370 N5 N -0.034431640 0.567946810 0.423047630 N6 N 0.492400010 0.654980870 0.763527900 #END data_T2_01823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3693 _cell_length_b 15.8205 _cell_length_c 21.8538 _cell_angle_alpha 90.0 _cell_angle_beta 46.2704 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197416600 0.323610300 0.224892600 C2 C 0.237367220 0.325282720 0.265556580 C3 C 0.245742240 0.256125230 0.299419350 C4 C 0.284114340 0.270799350 0.333664470 C5 C 0.341820680 0.261282400 0.396719720 C6 C 0.115600150 0.387695430 0.273804910 C7 C 0.021555790 0.371028710 0.314616950 C8 C -0.042508290 0.438207870 0.355803170 C9 C -0.173842670 0.525589100 0.431655670 C10 C 0.275793680 0.359858330 0.135750380 C11 C 0.316473850 0.319771140 0.060479810 C12 C 0.387171550 0.363520330 -0.014443750 C13 C 0.504555990 0.407657660 -0.152882100 C14 C 0.250791760 0.472776380 0.225544530 C15 C 0.266408700 0.406444190 0.265911170 C16 C 0.304816540 0.421218390 0.300140770 C17 C 0.313223410 0.352149490 0.334019860 C18 C 0.144641700 0.468857430 0.274159650 C19 C 0.080630790 0.536123540 0.315338450 C20 C -0.013399440 0.519558220 0.356158810 C21 C 0.304835420 0.441020340 0.136105010 C22 C 0.375548310 0.484865090 0.061201430 C23 C 0.416280580 0.444870280 -0.014088400 H1 H 0.174858880 0.260567830 0.224619120 H2 H 0.223319860 0.193443920 0.299136200 H3 H -0.000868640 0.308346040 0.314339620 H4 H 0.294046670 0.257086910 0.060209400 H5 H 0.289661240 0.154876780 0.381710920 H6 H -0.182427260 0.396852040 0.413687210 H7 H 0.438655210 0.288877810 -0.121448710 H8 H 0.273349610 0.535817100 0.225821960 H9 H 0.327252450 0.483900230 0.300405510 H10 H 0.103064630 0.598804050 0.315608910 H11 H 0.397979050 0.547544380 0.061478880 H12 H 0.374089340 0.390825390 0.382741940 H13 H -0.097999310 0.632801400 0.414716960 H14 H 0.523081880 0.524827350 -0.120417580 O1 O 0.365650780 0.233564740 0.431442560 O2 O -0.254403220 0.551385500 0.473432390 O3 O 0.561353870 0.409563910 -0.229431110 N1 N 0.302183290 0.217412530 0.371794610 N2 N -0.139404850 0.443750170 0.401715250 N3 N 0.441522320 0.342763880 -0.098838850 N4 N 0.347654020 0.344487980 0.372349710 N5 N -0.093934360 0.570825580 0.402270880 N6 N 0.486993150 0.469839360 -0.098283480 #END data_T2_01824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6481 _cell_length_b 30.4498 _cell_length_c 11.9911 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357310320 0.399209810 0.257875860 C2 C 0.345038920 0.349583140 0.247763500 C3 C 0.398343990 0.320017290 0.199208590 C4 C 0.376065730 0.275984640 0.198263450 C5 C 0.367941830 0.201031960 0.175709510 C6 C 0.284595930 0.420513580 0.201702690 C7 C 0.287063320 0.450600470 0.114394690 C8 C 0.213936500 0.466236480 0.074699520 C9 C 0.111974990 0.501407040 -0.019355050 C10 C 0.350335750 0.409942630 0.382122600 C11 C 0.408092990 0.431124460 0.446528480 C12 C 0.390272680 0.437849670 0.558584140 C13 C 0.390385910 0.456572080 0.744600580 C14 C 0.222828720 0.373486320 0.342612460 C15 C 0.271867340 0.335587030 0.293868890 C16 C 0.249503280 0.291547250 0.292992980 C17 C 0.302724070 0.261955980 0.244476080 C18 C 0.211423850 0.406517370 0.247808200 C19 C 0.138221100 0.422130030 0.208180020 C20 C 0.140594570 0.452207800 0.120911910 C21 C 0.277163660 0.395946380 0.428228300 C22 C 0.259251510 0.402654210 0.540313100 C23 C 0.316931190 0.423821040 0.604796720 H1 H 0.414146080 0.410079880 0.222062020 H2 H 0.454857350 0.330828510 0.163611840 H3 H 0.343576280 0.461409190 0.078791810 H4 H 0.464605380 0.441930380 0.410918170 H5 H 0.467722710 0.237035540 0.119216940 H6 H 0.233384970 0.512033040 -0.059357160 H7 H 0.488275190 0.470975850 0.640039050 H8 H 0.165993470 0.362613590 0.378422640 H9 H 0.192994750 0.280739530 0.328611340 H10 H 0.081712140 0.411319880 0.243792330 H11 H 0.202741690 0.391841470 0.575917880 H12 H 0.255001880 0.196346580 0.253252190 H13 H 0.020663810 0.471345020 0.074679290 H14 H 0.275553460 0.430287720 0.774073830 O1 O 0.383706410 0.163514140 0.150494720 O2 O 0.075919730 0.524709070 -0.084041140 O3 O 0.410704830 0.470777770 0.834569400 N1 N 0.414040980 0.238612010 0.157518250 N2 N 0.194844160 0.495836000 -0.009528280 N3 N 0.433253090 0.457444160 0.644665060 N4 N 0.299475420 0.216698120 0.229706120 N5 N 0.080278490 0.473921910 0.062659060 N6 N 0.318687410 0.435530050 0.716852780 #END data_T2_01825 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 32.4627 _cell_length_b 44.9661 _cell_length_c 8.7885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277277510 0.395759300 0.538357180 C2 C 0.236104950 0.401019040 0.458095750 C3 C 0.203344960 0.417681530 0.514376510 C4 C 0.168367220 0.419810560 0.423567510 C5 C 0.104774150 0.430080730 0.320201430 C6 C 0.282423880 0.362014230 0.549502160 C7 C 0.288615050 0.345870090 0.682665960 C8 C 0.292601600 0.315186220 0.668750540 C9 C 0.300923360 0.264901770 0.707290400 C10 C 0.310621490 0.406564140 0.428496680 C11 C 0.340511260 0.427888040 0.459893000 C12 C 0.368199400 0.434683050 0.344183080 C13 C 0.420262880 0.453570410 0.194848740 C14 C 0.273350080 0.369900530 0.276647750 C15 C 0.233968120 0.386949260 0.315699380 C16 C 0.198998230 0.389061740 0.224723280 C17 C 0.166225410 0.405708090 0.280840040 C18 C 0.280286980 0.347944330 0.407104960 C19 C 0.284268200 0.317250020 0.393009640 C20 C 0.290459720 0.301083640 0.526022980 C21 C 0.308484600 0.392494270 0.286099260 C22 C 0.336164440 0.399268070 0.170238460 C23 C 0.366057620 0.420580610 0.201455900 H1 H 0.278935880 0.406688030 0.648962530 H2 H 0.204998930 0.428549390 0.624345430 H3 H 0.290265830 0.356737600 0.792636470 H4 H 0.342158350 0.438755040 0.569865690 H5 H 0.122291180 0.446539980 0.534561080 H6 H 0.301870530 0.295318680 0.888940110 H7 H 0.411116350 0.468047950 0.419793200 H8 H 0.271688860 0.358972070 0.166042300 H9 H 0.197351360 0.378197280 0.114744090 H10 H 0.282618210 0.306385200 0.283032030 H11 H 0.334510880 0.388402600 0.060263130 H12 H 0.116078920 0.405637030 0.120593140 H13 H 0.295659240 0.254415580 0.474972100 H14 H 0.404904650 0.427144500 0.005826060 O1 O 0.070247390 0.439646250 0.302528390 O2 O 0.306117940 0.241027530 0.767979320 O3 O 0.449600880 0.467898260 0.151781440 N1 N 0.130949600 0.434309710 0.444212030 N2 N 0.298919640 0.292858910 0.775695500 N3 N 0.401114020 0.454419750 0.336880740 N4 N 0.127603940 0.412280520 0.221260250 N5 N 0.295573720 0.270829660 0.552743810 N6 N 0.397768140 0.432390550 0.113928640 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4748 _cell_length_b 14.4938 _cell_length_c 12.5554 _cell_angle_alpha 90.0 _cell_angle_beta 75.6421 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324502900 1.253698820 0.454759530 C2 C 0.333077170 1.205604140 0.343191860 C3 C 0.296338430 1.163590660 0.300922020 C4 C 0.311814270 1.123454280 0.197369820 C5 C 0.317580690 1.048538090 0.033012630 C6 C 0.359276980 1.205935420 0.515697530 C7 C 0.344573190 1.164187320 0.618510920 C8 C 0.382090050 1.124327150 0.660075930 C9 C 0.428532580 1.049934610 0.763539000 C10 C 0.344686860 1.351875540 0.430840810 C11 C 0.317709400 1.432838510 0.462263260 C12 C 0.342947890 1.515717620 0.432412180 C13 C 0.366728890 1.667850970 0.404064510 C14 C 0.417408380 1.257070950 0.345750600 C15 C 0.383627160 1.207439060 0.283880120 C16 C 0.399163810 1.167322990 0.180273830 C17 C 0.362481770 1.125293490 0.137920130 C18 C 0.409827290 1.207770200 0.456385430 C19 C 0.447399630 1.167919590 0.497861280 C20 C 0.432757670 1.126166110 0.600626240 C21 C 0.395237200 1.353710430 0.371528560 C22 C 0.420535290 1.436570640 0.341614470 C23 C 0.393615290 1.517556880 0.372962630 H1 H 0.285238220 1.252271310 0.500827240 H2 H 0.257298200 1.162183700 0.346729500 H3 H 0.305532510 1.162773830 0.664314970 H4 H 0.278668230 1.431417260 0.508063680 H5 H 0.248612510 1.063351060 0.150258010 H6 H 0.350189810 1.064638170 0.819061450 H7 H 0.293605420 1.630330240 0.489940450 H8 H 0.456672410 1.258493900 0.299678270 H9 H 0.438203870 1.168750050 0.134466720 H10 H 0.486439250 1.169340240 0.452050860 H11 H 0.459574560 1.437983500 0.295800850 H12 H 0.395568960 1.068685280 -0.022170520 H13 H 0.497146550 1.069973880 0.646634530 H14 H 0.440562280 1.635664460 0.317513880 O1 O 0.306774990 1.006659270 -0.041335960 O2 O 0.440190830 1.008359850 0.837098530 O3 O 0.365869070 1.751355990 0.404808060 N1 N 0.285674670 1.076827600 0.132200470 N2 N 0.380687790 1.078019780 0.757782870 N3 N 0.327764330 1.607156980 0.449959440 N4 N 0.364821370 1.079700660 0.039335290 N5 N 0.459834510 1.080892240 0.664917430 N6 N 0.406911100 1.610029710 0.357093790 #END data_T2_01827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1497 _cell_length_b 22.8552 _cell_length_c 10.818 _cell_angle_alpha 90.0 _cell_angle_beta 87.5051 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001099720 0.656113320 0.106621770 C2 C -0.061023000 0.714911960 0.087704290 C3 C -0.159604470 0.736232090 0.157080860 C4 C -0.203121420 0.790986610 0.125150450 C5 C -0.307499480 0.877442380 0.110434450 C6 C -0.001715590 0.623950180 -0.017224340 C7 C -0.050432480 0.568768190 -0.036104400 C8 C -0.044059830 0.547002780 -0.156307650 C9 C -0.056350580 0.492237750 -0.333923180 C10 C 0.133079900 0.670150520 0.126135980 C11 C 0.197689800 0.653836720 0.227821850 C12 C 0.317411620 0.670953040 0.228218810 C13 C 0.514314700 0.687950840 0.273184660 C14 C 0.099117650 0.715587140 -0.073622690 C15 C -0.007691150 0.747271650 -0.010366890 C16 C -0.051120610 0.802056120 -0.042408940 C17 C -0.149665560 0.823421570 0.026851320 C18 C 0.051616450 0.656310070 -0.115296260 C19 C 0.058052370 0.634593010 -0.235596240 C20 C 0.009395880 0.579437740 -0.254607230 C21 C 0.186412060 0.702510490 0.028064120 C22 C 0.306173950 0.719661080 0.028330930 C23 C 0.370867430 0.703387920 0.129919930 H1 H -0.040328740 0.630979340 0.182797860 H2 H -0.200781560 0.711240250 0.232828140 H3 H -0.091618050 0.543778090 0.039640870 H4 H 0.156494210 0.628848460 0.303564550 H5 H -0.354801940 0.814215970 0.245052310 H6 H -0.124863280 0.461557760 -0.161755570 H7 H 0.397561750 0.640744660 0.394058330 H8 H 0.140539410 0.740723530 -0.149798810 H9 H -0.009920850 0.827047970 -0.118143830 H10 H 0.099243800 0.659586540 -0.311333140 H11 H 0.347355590 0.744656210 -0.047409010 H12 H -0.199758420 0.908290660 -0.040055440 H13 H 0.030182540 0.555631630 -0.446863560 H14 H 0.552606100 0.734818310 0.108949110 O1 O -0.379900280 0.916230380 0.129449930 O2 O -0.077877890 0.453034390 -0.404862510 O3 O 0.608285310 0.688390720 0.325167980 N1 N -0.297865920 0.824586830 0.173723520 N2 N -0.082800030 0.494718840 -0.206802200 N3 N 0.405876150 0.662310980 0.313077140 N4 N -0.214363510 0.875252830 0.020172410 N5 N 0.000701670 0.545384980 -0.360353610 N6 N 0.489378180 0.712977230 0.159525850 #END data_T2_01828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.1876 _cell_length_b 14.4054 _cell_length_c 31.3097 _cell_angle_alpha 90.0 _cell_angle_beta 138.4082 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082904690 0.236521810 0.076135960 C2 C 0.028943800 0.331937830 0.084868660 C3 C 0.187813410 0.407709100 0.116080230 C4 C 0.103983830 0.488814890 0.118920800 C5 C 0.055252260 0.636175850 0.136563460 C6 C 0.047390100 0.166282860 0.105309810 C7 C 0.221788780 0.102735430 0.153721430 C8 C 0.153476130 0.044486750 0.173758960 C9 C 0.133371820 -0.065338720 0.223131190 C10 C -0.122953130 0.217813790 0.003689900 C11 C -0.091790150 0.197634000 -0.033348690 C12 C -0.303370260 0.182771820 -0.098781850 C13 C -0.587888530 0.153025570 -0.207154010 C14 C -0.348946170 0.245980960 0.025640260 C15 C -0.206026840 0.337084410 0.057393830 C16 C -0.290148010 0.418178180 0.060192840 C17 C -0.131533100 0.493973500 0.091382070 C18 C -0.187581880 0.171429490 0.077834880 C19 C -0.256177590 0.113204800 0.097833460 C20 C -0.082041000 0.049645310 0.146220350 C21 C -0.357925410 0.222960520 -0.023785110 C22 C -0.569753670 0.208103170 -0.089236230 C23 C -0.538886760 0.187930390 -0.126320560 H1 H 0.265418730 0.232526890 0.097477990 H2 H 0.369272090 0.403731780 0.137292990 H3 H 0.403254290 0.098762720 0.174937840 H4 H 0.089683700 0.193666420 -0.012127820 H5 H 0.380888970 0.595324140 0.169259550 H6 H 0.452398850 -0.046920460 0.248507700 H7 H -0.207906470 0.153015300 -0.145414580 H8 H -0.531455680 0.249981260 0.004300550 H9 H -0.471628830 0.422151040 0.038967540 H10 H -0.437651690 0.117182140 0.076611800 H11 H -0.751219680 0.212085150 -0.110453420 H12 H -0.302206160 0.610286360 0.089386110 H13 H -0.230698070 -0.031960150 0.168633510 H14 H -0.891001890 0.167975520 -0.225287830 O1 O 0.093370730 0.716129130 0.153910040 O2 O 0.187283440 -0.127423980 0.257991600 O3 O -0.679981350 0.135190470 -0.259398780 N1 N 0.212141260 0.575412470 0.145757330 N2 N 0.279042540 -0.025325100 0.219891460 N3 N -0.338590460 0.161662260 -0.148572060 N4 N -0.155755160 0.583470600 0.102739590 N5 N -0.088853420 -0.017266630 0.176874050 N6 N -0.706487060 0.169720790 -0.191589710 #END data_T2_01829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8446 _cell_length_b 15.5764 _cell_length_c 14.9436 _cell_angle_alpha 90.0 _cell_angle_beta 67.573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168223560 0.177097760 0.186058790 C2 C 0.031191810 0.186395510 0.210045220 C3 C -0.029629290 0.262393440 0.208112490 C4 C -0.155120120 0.257386950 0.232419320 C5 C -0.358504240 0.283519240 0.265845030 C6 C 0.180270480 0.135973200 0.274953000 C7 C 0.244819970 0.169568980 0.327622350 C8 C 0.244736810 0.122145080 0.406534690 C9 C 0.272808660 0.069991610 0.540723050 C10 C 0.214562080 0.110348660 0.105077130 C11 C 0.307909820 0.122409850 0.014894370 C12 C 0.336624090 0.053449850 -0.049081960 C13 C 0.417838710 -0.038448900 -0.178609170 C14 C 0.053207910 0.032953290 0.232724540 C15 C -0.031388120 0.107966280 0.235436010 C16 C -0.156925480 0.102858030 0.259760810 C17 C -0.217845560 0.178775390 0.257869100 C18 C 0.117690060 0.057543500 0.300344100 C19 C 0.117522210 0.010031980 0.379271220 C20 C 0.182011150 0.043533400 0.431984820 C21 C 0.151981600 0.031918910 0.130468130 C22 C 0.180612820 -0.037126250 0.066543140 C23 C 0.273898850 -0.025161570 -0.023632290 H1 H 0.216828460 0.238018570 0.166337920 H2 H 0.018709650 0.322961350 0.188493570 H3 H 0.293151150 0.230140150 0.308008280 H4 H 0.356232150 0.182984830 -0.004713770 H5 H -0.227889910 0.382439020 0.224165470 H6 H 0.350089060 0.186949680 0.475810610 H7 H 0.482837310 0.087682220 -0.182736500 H8 H 0.004595640 -0.027964590 0.252447940 H9 H -0.205249300 0.042283060 0.279360910 H10 H 0.069190820 -0.050539800 0.398876120 H11 H 0.132272920 -0.097694490 0.086154220 H12 H -0.409819640 0.154433460 0.297980430 H13 H 0.168161760 -0.041056990 0.549624850 H14 H 0.300909260 -0.140324120 -0.108920700 O1 O -0.453500110 0.319656190 0.277276470 O2 O 0.305649040 0.062888710 0.607788370 O3 O 0.479992790 -0.067487830 -0.257171500 N1 N -0.242099770 0.319272800 0.237846780 N2 N 0.298518930 0.136420800 0.473240670 N3 N 0.422714850 0.043559380 -0.142740090 N4 N -0.340081900 0.196475210 0.277601330 N5 N 0.200536140 0.013623410 0.512995700 N6 N 0.324732050 -0.079238170 -0.102985320 #END data_T2_01830 loop_ _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 12.6196 _cell_length_b 38.2637 _cell_length_c 11.531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930997700 0.905919990 0.165710090 C2 C 1.014283050 0.896262290 0.074808560 C3 C 1.109732130 0.913570720 0.055906290 C4 C 1.175020280 0.900658530 -0.031354480 C5 C 1.308681270 0.890026590 -0.162579500 C6 C 0.827406760 0.911515130 0.099370630 C7 C 0.765687030 0.941654530 0.101112200 C8 C 0.673767630 0.941573660 0.034510380 C9 C 0.517296860 0.954620140 -0.058571780 C10 C 0.914588550 0.873206560 0.239816450 C11 C 0.926217630 0.871131180 0.359643250 C12 C 0.907674240 0.838827530 0.411153100 C13 C 0.886631540 0.792403500 0.536055140 C14 C 0.877304610 0.852146040 0.044122030 C15 C 0.985068460 0.867003820 0.008652540 C16 C 1.050305970 0.854055090 -0.078664060 C17 C 1.145737830 0.871332020 -0.097664270 C18 C 0.798191950 0.882256480 0.033214040 C19 C 0.706260440 0.882138280 -0.033459660 C20 C 0.644484990 0.912247150 -0.031799820 C21 C 0.885373850 0.843947880 0.173659910 C22 C 0.866791200 0.811615310 0.225072010 C23 C 0.878391820 0.809501070 0.344843510 H1 H 0.953692480 0.928646580 0.217093650 H2 H 1.132293940 0.936165200 0.107009820 H3 H 0.788252760 0.964250080 0.152208460 H4 H 0.948787620 0.893728060 0.410730920 H5 H 1.316964850 0.931626640 -0.043811750 H6 H 0.592445120 0.990760820 0.051417280 H7 H 0.930595120 0.842251670 0.595784170 H8 H 0.854614990 0.829420000 -0.007266930 H9 H 1.027743110 0.831456410 -0.129746560 H10 H 0.683701380 0.859540660 -0.084549330 H11 H 0.844235780 0.789019020 0.173973730 H12 H 1.232033880 0.846567830 -0.236137560 H13 H 0.507512240 0.905701800 -0.140906870 H14 H 0.845661810 0.757192970 0.403458510 O1 O 1.390578730 0.892252740 -0.216736900 O2 O 0.438963700 0.969919910 -0.091648740 O3 O 0.883114470 0.774862590 0.623336580 N1 N 1.273439910 0.911349990 -0.072350020 N2 N 0.595742130 0.966665100 0.016712510 N3 N 0.912008720 0.827755250 0.525906850 N4 N 1.227698340 0.865539610 -0.175931200 N5 N 0.550000800 0.920854810 -0.086869350 N6 N 0.866267470 0.781944850 0.422325140 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8553 _cell_length_b 13.6344 _cell_length_c 23.1142 _cell_angle_alpha 90.0 _cell_angle_beta 57.2088 _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 0.318759600 1.237849950 0.172958460 C2 C 0.325754860 1.172028760 0.116490020 C3 C 0.315440150 1.201681010 0.063866670 C4 C 0.324393820 1.130334690 0.017324100 C5 C 0.332488420 1.042747030 -0.071225660 C6 C 0.251579080 1.191176800 0.241360500 C7 C 0.178869650 1.236929280 0.293758470 C8 C 0.125422240 1.181688770 0.352261820 C9 C 0.018364000 1.123831600 0.457576690 C10 C 0.402409750 1.227469970 0.168431570 C11 C 0.456541020 1.303733880 0.159479390 C12 C 0.529967340 1.279011680 0.156611690 C13 C 0.657068090 1.277477680 0.148656730 C14 C 0.353056340 1.058163170 0.183794290 C15 C 0.344415820 1.074261040 0.122385890 C16 C 0.353398980 1.002808420 0.075859500 C17 C 0.343098190 1.032339700 0.023233640 C18 C 0.270240020 1.093408430 0.247256430 C19 C 0.216828870 1.038054540 0.305751300 C20 C 0.144126400 1.083693500 0.358171450 C21 C 0.421070830 1.129701550 0.174327420 C22 C 0.494499860 1.104860240 0.171472290 C23 C 0.548671710 1.181016920 0.162521210 H1 H 0.304264060 1.313789370 0.168377410 H2 H 0.301035880 1.277191090 0.059312820 H3 H 0.164461730 1.312436940 0.289202650 H4 H 0.442128630 1.379238770 0.154921510 H5 H 0.305653850 1.193754660 -0.058705010 H6 H 0.018076850 1.267991070 0.425417560 H7 H 0.602811870 1.408648190 0.142586240 H8 H 0.367550300 0.982221800 0.188372340 H9 H 0.367818820 0.927304680 0.080412040 H10 H 0.231245130 0.962548430 0.310301950 H11 H 0.508911390 1.029351270 0.176021270 H12 H 0.359904040 0.909529020 -0.041565040 H13 H 0.072327480 0.983765930 0.442558630 H14 H 0.657061180 1.124422570 0.159727740 O1 O 0.331794190 1.021436240 -0.121757570 O2 O -0.045913690 1.118944470 0.514108600 O3 O 0.722099890 1.303686290 0.142619930 N1 N 0.318380160 1.134409550 -0.039986230 N2 N 0.049378430 1.203844670 0.412851180 N3 N 0.596315170 1.335415990 0.148317900 N4 N 0.347597940 0.981333520 -0.030755080 N5 N 0.078595860 1.050768370 0.422082230 N6 N 0.625532870 1.182339600 0.157548850 #END data_T2_01832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.6596 _cell_length_b 27.2144 _cell_length_c 18.0295 _cell_angle_alpha 90.0 _cell_angle_beta 72.0033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289683770 0.436181100 0.972899530 C2 C 0.168175560 0.420564920 1.029696660 C3 C 0.093517730 0.449393160 1.088849670 C4 C -0.013879140 0.428370690 1.134467360 C5 C -0.197793490 0.411332820 1.224584250 C6 C 0.381665210 0.398285380 0.981464350 C7 C 0.486559180 0.408374070 1.000062730 C8 C 0.558757120 0.368608170 1.005107360 C9 C 0.706292200 0.316981710 1.020334750 C10 C 0.279395550 0.429041470 0.891037580 C11 C 0.298247780 0.464995810 0.833613430 C12 C 0.284373000 0.451103150 0.762620780 C13 C 0.273045990 0.447228570 0.637516370 C14 C 0.231466960 0.347486090 0.948784400 C15 C 0.136499900 0.372305880 1.016575450 C16 C 0.029084940 0.351227850 1.062159560 C17 C -0.045628530 0.379999460 1.121315650 C18 C 0.349989360 0.350026000 0.968343170 C19 C 0.422125500 0.310207750 0.973372440 C20 C 0.527007810 0.320236810 0.991955800 C21 C 0.247719540 0.380782090 0.877916330 C22 C 0.233814680 0.366830000 0.806923340 C23 C 0.252623720 0.402732050 0.749469020 H1 H 0.314284750 0.473665960 0.983093730 H2 H 0.117981930 0.486665340 1.098975210 H3 H 0.511019030 0.445645820 1.010194330 H4 H 0.322702980 0.502267010 0.843752110 H5 H -0.113019220 0.479833640 1.221369650 H6 H 0.714679490 0.393455540 1.034370700 H7 H 0.318015100 0.512697880 0.683914670 H8 H 0.206860160 0.310001200 0.938595050 H9 H 0.004621570 0.313958360 1.052018200 H10 H 0.397657910 0.272937790 0.963237030 H11 H 0.209343010 0.329559370 0.796794890 H12 H -0.205105530 0.339537290 1.183224510 H13 H 0.622595220 0.253159110 0.996223930 H14 H 0.225931290 0.372401170 0.645768920 O1 O -0.290590710 0.415280060 1.277981030 O2 O 0.796543710 0.301828730 1.032360920 O3 O 0.275536520 0.458446940 0.572065760 N1 N -0.107149950 0.446313180 1.196959690 N2 N 0.667059010 0.365515560 1.022054620 N3 N 0.296063890 0.477048710 0.694236680 N4 N -0.156745010 0.370753470 1.176415610 N5 N 0.617463640 0.289955750 1.001511040 N6 N 0.246468340 0.401488880 0.673692900 #END data_T2_01833 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 16.91 _cell_length_b 16.91 _cell_length_c 16.91 _cell_angle_alpha 112.1806 _cell_angle_beta 112.1806 _cell_angle_gamma 112.1806 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360931710 0.985118440 0.888996480 C2 C 0.360696680 0.928966030 0.793593400 C3 C 0.419628960 0.890069880 0.790453750 C4 C 0.408287080 0.841245740 0.695697820 C5 C 0.418055430 0.755486800 0.560818790 C6 C 0.392684150 1.093991280 0.914691190 C7 C 0.478531180 1.193895330 1.013399790 C8 C 0.494099570 1.283897910 1.020514570 C9 C 0.553520710 1.454339900 1.073642840 C10 C 0.243881570 0.920310780 0.847242290 C11 C 0.204602760 0.874140060 0.889208840 C12 C 0.095015430 0.818025440 0.839562860 C13 C -0.076550450 0.718789870 0.787929710 C14 C 0.235873200 0.967459210 0.726006830 C15 C 0.292652120 0.919357670 0.704910640 C16 C 0.281217360 0.870525070 0.610061080 C17 C 0.340084290 0.831614950 0.606808860 C18 C 0.324639290 1.084382950 0.826007890 C19 C 0.340118150 1.174350180 0.833005110 C20 C 0.425896900 1.274267390 0.931625520 C21 C 0.175836540 0.910702290 0.758558840 C22 C 0.066190670 0.854595260 0.708815310 C23 C 0.026812740 0.808394660 0.750674100 H1 H 0.413786460 0.992580920 0.957878700 H2 H 0.472171210 0.897484580 0.858944010 H3 H 0.531078720 1.201310870 1.081887980 H4 H 0.257156730 0.881557000 0.957694950 H5 H 0.506851080 0.788109360 0.710570000 H6 H 0.630862990 1.427910160 1.180064590 H7 H 0.054038020 0.754499580 0.918479140 H8 H 0.183021730 0.959995180 0.657121600 H9 H 0.228656880 0.863098020 0.541570010 H10 H 0.287562910 1.166924010 0.764512050 H11 H 0.013641880 0.847171000 0.640320390 H12 H 0.309035320 0.760176190 0.452755590 H13 H 0.433046090 1.399977660 0.922251160 H14 H -0.143777500 0.726568390 0.660666020 O1 O 0.442281460 0.710786850 0.510877670 O2 O 0.605154710 1.551121800 1.127530940 O3 O -0.152466110 0.666631970 0.783947770 N1 N 0.454125180 0.794719990 0.665680540 N2 N 0.570133530 1.393181550 1.104834880 N3 N 0.030588490 0.763315130 0.860174060 N4 N 0.347586890 0.779675920 0.526828850 N5 N 0.463595700 1.378137620 0.965983010 N6 N -0.075949700 0.748270890 0.721321960 #END data_T2_01834 loop_ _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 22.3624 _cell_length_b 9.7674 _cell_length_c 23.2882 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.579591580 0.323595010 0.448901530 C2 C 0.607360090 0.429586060 0.408561430 C3 C 0.603247380 0.571119170 0.414243400 C4 C 0.631783940 0.650416150 0.372871980 C5 C 0.670186980 0.823948610 0.317051600 C6 C 0.540028510 0.232359790 0.411390450 C7 C 0.479282350 0.208027790 0.419446440 C8 C 0.451176610 0.121411540 0.380453200 C9 C 0.385049100 -0.011262390 0.329028600 C10 C 0.631119070 0.233075340 0.469516350 C11 C 0.646980720 0.209390790 0.526445540 C12 C 0.695503740 0.123433310 0.536337010 C13 C 0.770803630 -0.008018230 0.575133070 C14 C 0.637684660 0.212810880 0.365196230 C15 C 0.638968580 0.369308060 0.363017350 C16 C 0.667543300 0.448506030 0.321600640 C17 C 0.663465970 0.589998080 0.327222030 C18 C 0.571637140 0.172081480 0.365846030 C19 C 0.543578990 0.085413630 0.326802660 C20 C 0.482858560 0.060993370 0.334803070 C21 C 0.662727820 0.172797030 0.423971940 C22 C 0.711276880 0.086777200 0.433802210 C23 C 0.727185710 0.063015290 0.490687190 H1 H 0.555039910 0.370419630 0.484276620 H2 H 0.578839690 0.617665110 0.449421630 H3 H 0.454873420 0.254581940 0.454621960 H4 H 0.622570120 0.255954280 0.561617870 H5 H 0.619041670 0.864606510 0.390858780 H6 H 0.357998780 0.099957800 0.401827380 H7 H 0.711161600 0.102959630 0.627131360 H8 H 0.662236340 0.165994580 0.329819210 H9 H 0.691958830 0.401946430 0.286430600 H10 H 0.567993260 0.038862030 0.291629970 H11 H 0.735689310 0.040234300 0.398626270 H12 H 0.710932430 0.689369660 0.258455170 H13 H 0.449889510 -0.075282030 0.269424330 H14 H 0.803051610 -0.072279730 0.494727690 O1 O 0.682646650 0.936461310 0.298830490 O2 O 0.339785930 -0.067867140 0.313241110 O3 O 0.803645370 -0.063908670 0.609161730 N1 N 0.636605170 0.791295430 0.365639220 N2 N 0.392427370 0.076069300 0.375894130 N3 N 0.722757220 0.078843210 0.586639560 N4 N 0.686095050 0.696917490 0.294330370 N5 N 0.441917120 -0.018308040 0.304585000 N6 N 0.772247170 -0.015534260 0.515330470 #END data_T2_01835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.7986 _cell_length_b 22.3462 _cell_length_c 13.172 _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 0.323914900 0.886838920 0.746614250 C2 C 0.360592050 0.910162730 0.796932770 C3 C 0.388743490 0.944919120 0.750497170 C4 C 0.420094860 0.961703570 0.809521920 C5 C 0.476566610 1.000519040 0.872409250 C6 C 0.324503250 0.818830010 0.759751240 C7 C 0.322307490 0.776768380 0.682041460 C8 C 0.323300560 0.716719340 0.709788710 C9 C 0.323740040 0.613740760 0.714953050 C10 C 0.290527370 0.909660180 0.811479050 C11 C 0.259772040 0.943992740 0.777272960 C12 C 0.232200910 0.960360540 0.848534970 C13 C 0.179923930 0.998418900 0.934011180 C14 C 0.329591310 0.854858730 0.934254310 C15 C 0.363680510 0.892762250 0.899027910 C16 C 0.395025940 0.909524310 0.958172300 C17 C 0.423190510 0.944262690 0.911854440 C18 C 0.327591800 0.801429360 0.861847000 C19 C 0.328590070 0.741373250 0.889718800 C20 C 0.326396300 0.699278270 0.812121350 C21 C 0.293615890 0.892259620 0.913574940 C22 C 0.266054610 0.908597680 0.984949060 C23 C 0.235296530 0.942919710 0.950867270 H1 H 0.321517230 0.900355110 0.667312540 H2 H 0.386354540 0.958360580 0.671650430 H3 H 0.319921560 0.790209600 0.603193970 H4 H 0.257389630 0.957433480 0.698424420 H5 H 0.459417630 1.014855710 0.721304850 H6 H 0.319500500 0.660759470 0.577154190 H7 H 0.187845110 1.012940660 0.777704500 H8 H 0.331991570 0.841343550 1.013555970 H9 H 0.397407700 0.896088970 1.037023560 H10 H 0.330974790 0.727937650 0.968569310 H11 H 0.268442750 0.895161290 1.063798540 H12 H 0.468396390 0.964269980 1.018110950 H13 H 0.328478390 0.610173280 0.873960410 H14 H 0.196823440 0.962353800 1.074510370 O1 O 0.506897370 1.026770060 0.878882170 O2 O 0.323120780 0.561688280 0.689551050 O3 O 0.150203670 1.024260440 0.952962270 N1 N 0.452623470 0.995517390 0.787892940 N2 N 0.321752570 0.664300650 0.653055350 N3 N 0.198598490 0.993708240 0.840639590 N4 N 0.457459110 0.968273320 0.947744550 N5 N 0.326588460 0.637056510 0.812906950 N6 N 0.203434320 0.966464210 1.000491430 #END data_T2_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,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 29.5624 _cell_length_b 12.3369 _cell_length_c 7.1177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403591040 0.834165050 0.383628700 C2 C 0.375014330 0.756964720 0.502769610 C3 C 0.352746710 0.664798650 0.438266260 C4 C 0.328388590 0.604970430 0.569465470 C5 C 0.284335880 0.480438820 0.726159620 C6 C 0.382985490 0.946887720 0.409906290 C7 C 0.367415430 1.014454640 0.267299460 C8 C 0.349761690 1.114397370 0.320381150 C9 C 0.318088970 1.284726330 0.332904100 C10 C 0.450247390 0.838001600 0.476322010 C11 C 0.491231420 0.813969320 0.389582460 C12 C 0.530144370 0.822281270 0.498547500 C13 C 0.602870080 0.823491290 0.614211930 C14 C 0.399888490 0.891727420 0.731819140 C15 C 0.372999840 0.788284600 0.692220330 C16 C 0.348648900 0.728507230 0.823634360 C17 C 0.326369440 0.636363040 0.759356690 C18 C 0.380970910 0.978207830 0.599358200 C19 C 0.363317530 1.078163710 0.652671700 C20 C 0.347742400 1.145790220 0.510272640 C21 C 0.448232860 0.869321600 0.665774130 C22 C 0.487133480 0.877678230 0.774952420 C23 C 0.528125240 0.853673830 0.688438290 H1 H 0.405154580 0.809835270 0.236475070 H2 H 0.354307500 0.640609530 0.291952990 H3 H 0.368972870 0.990262440 0.120987140 H4 H 0.492784920 0.789773870 0.243270860 H5 H 0.297185480 0.467233910 0.436546410 H6 H 0.328090920 1.203565340 0.076518550 H7 H 0.588801960 0.781281630 0.334066630 H8 H 0.398322530 0.916052580 0.878974610 H9 H 0.347097930 0.752694630 0.969950250 H10 H 0.361763270 1.102348140 0.798988480 H11 H 0.485575300 0.901860040 0.921269930 H12 H 0.291328960 0.558285250 0.987308560 H13 H 0.322235190 1.294618430 0.627280270 H14 H 0.582945540 0.872335340 0.884828060 O1 O 0.260566150 0.403000230 0.760259450 O2 O 0.301163520 1.370127880 0.287385390 O3 O 0.643588260 0.815473200 0.625663290 N1 N 0.302784110 0.510866800 0.553652540 N2 N 0.331686570 1.199614590 0.216889810 N3 N 0.575551900 0.804651490 0.457778910 N4 N 0.299630040 0.559904600 0.850277850 N5 N 0.328532210 1.248652240 0.513515280 N6 N 0.572397660 0.853689010 0.754404750 #END data_T2_01837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9144 _cell_length_b 8.4738 _cell_length_c 40.8605 _cell_angle_alpha 90.0 _cell_angle_beta 61.8599 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957971970 0.359843090 0.356579430 C2 C 0.802978460 0.368997150 0.357048770 C3 C 0.751950880 0.268717290 0.338220700 C4 C 0.606646660 0.296698420 0.342239220 C5 C 0.379637630 0.292359920 0.339674110 C6 C 1.033129290 0.521337970 0.343368370 C7 C 1.175666250 0.549190800 0.313030300 C8 C 1.223971940 0.705330180 0.305539890 C9 C 1.354279200 0.937499610 0.281738610 C10 C 0.923120770 0.345240820 0.397129000 C11 C 0.973104670 0.224990570 0.411997940 C12 C 0.928824450 0.232983470 0.449725450 C13 C 0.888248200 0.191731010 0.509378330 C14 C 0.790268130 0.588050140 0.397237080 C15 C 0.711730800 0.493164860 0.379170680 C16 C 0.566340720 0.521290870 0.383219570 C17 C 0.515186770 0.421154720 0.364412560 C18 C 0.941881080 0.645506590 0.365490370 C19 C 0.990053910 0.801766900 0.358029640 C20 C 1.132512040 0.829787030 0.327713190 C21 C 0.831872340 0.469409350 0.419251070 C22 C 0.787493580 0.477565520 0.456996970 C23 C 0.837364810 0.357439470 0.471898770 H1 H 1.028844850 0.263396220 0.339395850 H2 H 0.822423120 0.172814940 0.321138990 H3 H 1.246133790 0.453289910 0.295946760 H4 H 1.043567190 0.129091730 0.394912190 H5 H 0.554055850 0.127215060 0.310665100 H6 H 1.446349140 0.717840140 0.257627380 H7 H 1.019668020 0.035076950 0.466030000 H8 H 0.719388980 0.684496050 0.414419580 H9 H 0.495869420 0.617179640 0.400307720 H10 H 0.919578050 0.897657210 0.375115990 H11 H 0.717013270 0.573458490 0.474081090 H12 H 0.288784690 0.488189300 0.374976820 H13 H 1.181080140 1.078815010 0.321939470 H14 H 0.754399460 0.396053310 0.530341590 O1 O 0.279529120 0.255599470 0.332135250 O2 O 1.451504750 1.031344520 0.262476540 O3 O 0.891071530 0.134571410 0.536199540 N1 N 0.522105280 0.221231690 0.327708470 N2 N 1.356734350 0.773696330 0.278094520 N3 N 0.957665110 0.135079300 0.473027810 N4 N 0.379237650 0.415642390 0.362345040 N5 N 1.213866340 0.968107340 0.312730950 N6 N 0.814796810 0.329490190 0.507664350 #END data_T2_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,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 24.8711 _cell_length_b 19.1901 _cell_length_c 12.8674 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859183150 0.965462550 0.409544610 C2 C 0.881739240 1.032053700 0.458215650 C3 C 0.905079360 1.037543630 0.556178650 C4 C 0.923243400 1.103051480 0.586378910 C5 C 0.959018300 1.197755610 0.671715990 C6 C 0.800680490 0.981382510 0.381574290 C7 C 0.755843100 0.944260680 0.415089700 C8 C 0.705816620 0.967143790 0.380817360 C9 C 0.615748310 0.983176290 0.347158870 C10 C 0.888836310 0.955959980 0.306362200 C11 C 0.918142100 0.897474270 0.276654410 C12 C 0.942280280 0.898990770 0.179149080 C13 C 0.989091990 0.875591300 0.028791040 C14 C 0.849971860 1.072229370 0.288942250 C15 C 0.876727360 1.090145550 0.392595630 C16 C 0.894884580 1.155710290 0.422698970 C17 C 0.918219890 1.161278400 0.520606340 C18 C 0.795668510 1.039474760 0.315953960 C19 C 0.745648250 1.062428670 0.281608760 C20 C 0.700792970 1.025370870 0.315044800 C21 C 0.883824430 1.014052280 0.240741780 C22 C 0.907947180 1.015641590 0.143174260 C23 C 0.937256800 0.957217520 0.113376590 H1 H 0.863076430 0.920341560 0.460517260 H2 H 0.908953200 0.992675160 0.606849480 H3 H 0.759716390 0.899395460 0.465767080 H4 H 0.922014560 0.852612760 0.327339470 H5 H 0.957479070 1.098196500 0.739849830 H6 H 0.643215200 0.901744220 0.442708300 H7 H 0.985018240 0.803260300 0.151260170 H8 H 0.846079270 1.117353280 0.237975180 H9 H 0.891017210 1.200571740 0.372012440 H10 H 0.741780310 1.107293290 0.230928650 H11 H 0.904078170 1.060509860 0.092501530 H12 H 0.942908850 1.267078450 0.549082700 H13 H 0.628644670 1.070625250 0.251939200 H14 H 0.970447010 0.972141760 -0.039508020 O1 O 0.980161570 1.233976960 0.737002670 O2 O 0.567397470 0.975944890 0.346716670 O3 O 1.016337830 0.846597150 -0.036073430 N1 N 0.947942630 1.126573160 0.676753780 N2 N 0.653983950 0.942820600 0.398823840 N3 N 0.973685760 0.850691870 0.126195900 N4 N 0.940095530 1.217528230 0.574011680 N5 N 0.646136760 1.033775980 0.296082240 N6 N 0.965838710 0.941647280 0.023454050 #END data_T2_01839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3924 _cell_length_b 7.3756 _cell_length_c 39.2555 _cell_angle_alpha 90.0 _cell_angle_beta 123.9759 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036575340 0.741161400 0.344082000 C2 C 0.042551290 0.712507530 0.384324470 C3 C 0.023590400 0.839387360 0.403759230 C4 C 0.033107290 0.786872670 0.440312130 C5 C 0.038254050 0.768290600 0.500307620 C6 C 0.118945990 0.702418370 0.353629750 C7 C 0.164244510 0.820823840 0.347254060 C8 C 0.238029510 0.759821170 0.357986610 C9 C 0.361775270 0.725567230 0.370324230 C10 C -0.017138590 0.590256960 0.315104340 C11 C -0.086282080 0.614354900 0.276342500 C12 C -0.126969770 0.459025140 0.254682980 C13 C -0.214495760 0.250682130 0.207239360 C14 C 0.087233880 0.421949620 0.374522580 C15 C 0.070114610 0.538823970 0.400887140 C16 C 0.079657880 0.486091980 0.437449990 C17 C 0.060734650 0.612785300 0.456913310 C18 C 0.146509600 0.528733810 0.370192580 C19 C 0.220312550 0.467524830 0.380945240 C20 C 0.265657160 0.585733650 0.374587890 C21 C 0.010424920 0.416572190 0.331667160 C22 C -0.030214180 0.261057950 0.310033520 C23 C -0.099342500 0.284938100 0.271284090 H1 H 0.015166230 0.876070830 0.331218300 H2 H 0.002296390 0.973516490 0.390963920 H3 H 0.142953370 0.954958410 0.334461740 H4 H -0.107569640 0.748496000 0.263553680 H5 H 0.000185730 1.004972480 0.464317110 H6 H 0.296366480 0.965852100 0.345312990 H7 H -0.231212390 0.531104000 0.196016520 H8 H 0.108644020 0.287044100 0.387388770 H9 H 0.100938510 0.351946700 0.450237860 H10 H 0.241596040 0.333384880 0.393736050 H11 H -0.008926830 0.126924320 0.322827760 H12 H 0.080316490 0.500048130 0.512467430 H13 H 0.376497020 0.460926230 0.393462500 H14 H -0.151080640 0.026179170 0.244166500 O1 O 0.033467700 0.806097050 0.528855210 O2 O 0.422477250 0.754706440 0.372546550 O3 O -0.270466070 0.183697060 0.176458660 N1 N 0.020065380 0.877425210 0.467081290 N2 N 0.297113600 0.840842190 0.355772080 N3 N -0.196360050 0.434185910 0.216117800 N4 N 0.063221490 0.605486710 0.493013640 N5 N 0.340270050 0.568904040 0.381704700 N6 N -0.153203800 0.162247320 0.242050360 #END data_T2_01840 loop_ _symmetry_equiv_pos_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 13.6157 _cell_length_b 14.2193 _cell_length_c 14.8947 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011324290 0.637785130 0.497059590 C2 C 0.014059750 0.724850200 0.436788870 C3 C -0.040947630 0.738420910 0.359104960 C4 C -0.027888550 0.822883410 0.313501200 C5 C -0.033490560 0.947812620 0.215312800 C6 C 0.117004470 0.601682910 0.502244850 C7 C 0.148584250 0.511664640 0.479600600 C8 C 0.248246550 0.492515120 0.489059210 C9 C 0.402464570 0.426224180 0.492501100 C10 C -0.014283880 0.673069500 0.591212060 C11 C -0.093119250 0.643104570 0.643359160 C12 C -0.103903640 0.684028210 0.727622520 C13 C -0.153527840 0.728611930 0.869120900 C14 C 0.132428270 0.763901430 0.554174460 C15 C 0.079952540 0.793470130 0.467865290 C16 C 0.093087050 0.878003110 0.422318340 C17 C 0.038157370 0.891662910 0.344649870 C18 C 0.182897780 0.670303240 0.533321340 C19 C 0.282620260 0.651248420 0.542814490 C20 C 0.314292840 0.561294650 0.520207760 C21 C 0.051609350 0.741689970 0.622288630 C22 C 0.040916200 0.782687450 0.706572660 C23 C -0.037857880 0.752807540 0.758771170 H1 H -0.039857590 0.584486560 0.472918480 H2 H -0.091842500 0.685425550 0.335113000 H3 H 0.097690930 0.458671240 0.455601910 H4 H -0.144010520 0.590113170 0.619352640 H5 H -0.120368550 0.827200080 0.196362640 H6 H 0.278747440 0.349681800 0.450138110 H7 H -0.230270890 0.626532880 0.794916670 H8 H 0.183609890 0.817202980 0.578310050 H9 H 0.143971040 0.930999700 0.446327120 H10 H 0.333505830 0.704246900 0.566816690 H11 H 0.091804220 0.835687640 0.730567230 H12 H 0.071191720 1.026688800 0.286706240 H13 H 0.470308000 0.549169530 0.540483610 H14 H -0.038709220 0.826020250 0.885261150 O1 O -0.054820670 0.997811650 0.152489420 O2 O 0.469389630 0.370619890 0.485817150 O3 O -0.199177960 0.734253620 0.938653940 N1 N -0.069945460 0.858616240 0.235570330 N2 N 0.303384520 0.411956470 0.472936020 N3 N -0.172723470 0.670896140 0.795446300 N4 N 0.033223570 0.966055330 0.284227090 N5 N 0.406553780 0.519395720 0.521592240 N6 N -0.069554330 0.778335590 0.844102740 #END data_T2_01841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.7277 _cell_length_b 18.088 _cell_length_c 13.0647 _cell_angle_alpha 90.0 _cell_angle_beta 110.6458 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299386380 0.942505050 0.625297910 C2 C 0.238610580 0.935822120 0.649944590 C3 C 0.178071050 0.948139350 0.576137850 C4 C 0.128723030 0.939124360 0.614640600 C5 C 0.032756120 0.931815280 0.636672340 C6 C 0.340692450 0.998006500 0.707931650 C7 C 0.366003360 1.062631980 0.682896000 C8 C 0.402529810 1.105930150 0.770181640 C9 C 0.465050900 1.195157830 0.882238960 C10 C 0.332491920 0.867712900 0.654665650 C11 C 0.350883750 0.822768680 0.584829290 C12 C 0.380483940 0.756468780 0.627299810 C13 C 0.430218530 0.643421570 0.656645340 C14 C 0.319323740 0.904537590 0.825125920 C15 C 0.249458640 0.915163940 0.758671240 C16 C 0.200137240 0.906117890 0.797302280 C17 C 0.139596260 0.918418130 0.723619980 C18 C 0.351540520 0.977348300 0.816659030 C19 C 0.388069660 1.020610070 0.904062710 C20 C 0.413403060 1.085224090 0.879161350 C21 C 0.343339980 0.847054560 0.763393040 C22 C 0.372950010 0.780747150 0.805994850 C23 C 0.391357180 0.735762550 0.736278950 H1 H 0.290958240 0.958551850 0.540844850 H2 H 0.169696230 0.964087100 0.492165780 H3 H 0.357624640 1.078582940 0.598923880 H4 H 0.342500630 0.838723610 0.500857190 H5 H 0.040360300 0.961141310 0.486110990 H6 H 0.436132490 1.202227920 0.710927880 H7 H 0.404227500 0.697112450 0.504391490 H8 H 0.327747830 0.888492210 0.909578180 H9 H 0.208518070 0.890156570 0.881271080 H10 H 0.396446680 1.004651920 0.988031480 H11 H 0.381322920 0.764793170 0.889963950 H12 H 0.071897000 0.901084850 0.802195790 H13 H 0.467670610 1.142171030 1.027013140 H14 H 0.435765450 0.637056700 0.820477230 O1 O -0.023242260 0.933496090 0.618748020 O2 O 0.496584470 1.250142520 0.914030420 O3 O 0.454671430 0.586704490 0.642754730 N1 N 0.064001220 0.946788080 0.564272010 N2 N 0.434193540 1.172302620 0.774562380 N3 N 0.404367850 0.699838380 0.581382200 N4 N 0.080986120 0.914443220 0.734506560 N5 N 0.451178150 1.139958070 0.944797040 N6 N 0.421352460 0.667493560 0.751616920 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.3533 _cell_length_b 12.3943 _cell_length_c 28.508 _cell_angle_alpha 90.0 _cell_angle_beta 26.4808 _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 0.377473000 0.567263410 0.003155540 C2 C 0.355952710 0.455947130 0.003712090 C3 C 0.420846220 0.389719870 -0.083442020 C4 C 0.387142640 0.290924950 -0.066489010 C5 C 0.367982370 0.122810150 -0.080659910 C6 C 0.306262050 0.645100150 0.050575050 C7 C 0.329362470 0.737956230 0.002829130 C8 C 0.253855520 0.798283140 0.059205560 C9 C 0.157549840 0.923834830 0.117794730 C10 C 0.350239670 0.561135870 0.081865500 C11 C 0.410328960 0.583347660 0.060419200 C12 C 0.371822960 0.573004150 0.143097860 C13 C 0.343807060 0.568120840 0.250228800 C14 C 0.202042620 0.509349120 0.188405430 C15 C 0.260500840 0.424436050 0.104506840 C16 C 0.226684460 0.325621910 0.121587790 C17 C 0.291468890 0.259340540 0.034540040 C18 C 0.210809540 0.613588890 0.151370380 C19 C 0.135198710 0.673857390 0.207861020 C20 C 0.158181500 0.766698790 0.160234770 C21 C 0.254787140 0.529624470 0.182660920 C22 C 0.216166220 0.519249360 0.265449950 C23 C 0.276149420 0.541419840 0.244126730 H1 H 0.451614920 0.591736780 -0.075137530 H2 H 0.494565720 0.414057350 -0.161282750 H3 H 0.403082090 0.762289530 -0.075014940 H4 H 0.484048670 0.607676480 -0.017428830 H5 H 0.500119350 0.203722620 -0.212263100 H6 H 0.307467720 0.937068400 -0.030572990 H7 H 0.477990950 0.611387420 0.090660800 H8 H 0.127901420 0.484870400 0.266695540 H9 H 0.152967530 0.301286110 0.199436100 H10 H 0.061481880 0.649517550 0.285706040 H11 H 0.142449200 0.494905560 0.343291280 H12 H 0.222626350 0.112114810 0.080762380 H13 H 0.029974300 0.845462480 0.262453640 H14 H 0.200497150 0.519781850 0.383687040 O1 O 0.383818540 0.038692450 -0.116381200 O2 O 0.130782980 1.001900210 0.122262080 O3 O 0.354757280 0.574126600 0.281490050 N1 N 0.431471830 0.207166590 -0.134217080 N2 N 0.251268480 0.893119630 0.035727180 N3 N 0.410764100 0.588516770 0.149134820 N4 N 0.282021760 0.157829230 0.023598460 N5 N 0.101818320 0.843781970 0.193542510 N6 N 0.261313880 0.539178960 0.306950340 #END data_T2_01843 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 14.5809 _cell_length_b 21.866 _cell_length_c 21.1663 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037700060 0.713892540 0.614530950 C2 C -0.038467310 0.688486190 0.656732250 C3 C -0.036965870 0.685846380 0.722421430 C4 C -0.113372920 0.660970060 0.752238980 C5 C -0.220370630 0.624753410 0.822935340 C6 C 0.063454770 0.662335170 0.569018220 C7 C 0.150678090 0.637693500 0.560940480 C8 C 0.160010850 0.590816160 0.516969910 C9 C 0.211248820 0.514004830 0.451484940 C10 C -0.006675850 0.763819500 0.574180050 C11 C 0.021555120 0.824515100 0.570462840 C12 C -0.028122830 0.862996260 0.530858870 C13 C -0.085798000 0.943722250 0.473435730 C14 C -0.100905870 0.674344210 0.550685110 C15 C -0.113882880 0.666967960 0.621993560 C16 C -0.190371280 0.642075380 0.651758450 C17 C -0.188963860 0.639401820 0.717419560 C18 C -0.011961250 0.640816710 0.534279360 C19 C -0.002729030 0.593922020 0.490276870 C20 C 0.084419860 0.569247710 0.482150420 C21 C -0.082092000 0.742301120 0.539441180 C22 C -0.131851020 0.780743760 0.499799590 C23 C -0.103713590 0.841428120 0.496039490 H1 H 0.096277540 0.730605660 0.641515720 H2 H 0.021277130 0.702471160 0.749247510 H3 H 0.208919960 0.654314850 0.587770000 H4 H 0.079795940 0.841132320 0.597296270 H5 H -0.094798160 0.661894210 0.853122960 H6 H 0.300352180 0.560508130 0.513054590 H7 H 0.028394070 0.953911450 0.533164330 H8 H -0.159485450 0.657629040 0.523703880 H9 H -0.248616810 0.625462720 0.624926960 H10 H -0.060975640 0.577305980 0.463448720 H11 H -0.190098490 0.764123460 0.472975040 H12 H -0.314042810 0.599337410 0.752132510 H13 H 0.081108200 0.497951930 0.412062870 H14 H -0.190849490 0.891354280 0.432172760 O1 O -0.258586560 0.610708860 0.871590400 O2 O 0.260419020 0.477550160 0.424927670 O3 O -0.096786410 0.994259500 0.451347420 N1 N -0.134215800 0.651570750 0.815603990 N2 N 0.235399710 0.556729510 0.497515330 N3 N -0.018966810 0.924706710 0.516310490 N4 N -0.252294910 0.617879500 0.761213240 N5 N 0.117320500 0.523037920 0.443124820 N6 N -0.137046240 0.891015250 0.461919930 #END data_T2_01844 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 34.3273 _cell_length_b 42.967 _cell_length_c 7.0193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781842360 0.633909530 0.560840040 C2 C 0.744248420 0.650549820 0.503264840 C3 C 0.714226850 0.659224480 0.625487750 C4 C 0.682310690 0.674229300 0.544973270 C5 C 0.624226850 0.699153680 0.484885330 C6 C 0.783711200 0.604280340 0.440365400 C7 C 0.786874520 0.574038290 0.509686260 C8 C 0.788155010 0.550119160 0.376255180 C9 C 0.791341620 0.503210480 0.218514490 C10 C 0.815277840 0.654603010 0.492215080 C11 C 0.844974180 0.666684720 0.605146410 C12 C 0.872791680 0.685101530 0.515341030 C13 C 0.924953250 0.716329080 0.438116780 C14 C 0.778488820 0.645171330 0.200118280 C15 C 0.742423850 0.656677380 0.306995730 C16 C 0.710515310 0.671688760 0.226250300 C17 C 0.680481880 0.680371120 0.348247920 C18 C 0.781886560 0.610407890 0.244095020 C19 C 0.783162870 0.586502730 0.110444690 C20 C 0.786326120 0.556260900 0.179529340 C21 C 0.813453220 0.660730610 0.295944610 C22 C 0.841262550 0.679149020 0.205907000 C23 C 0.870962880 0.691243330 0.318616100 H1 H 0.783258270 0.629150190 0.713291200 H2 H 0.715639630 0.654493910 0.777069310 H3 H 0.788284260 0.569307400 0.661268160 H4 H 0.846380390 0.661953350 0.756728680 H5 H 0.640056230 0.685210000 0.761355550 H6 H 0.793054290 0.505823870 0.517492040 H7 H 0.915367110 0.700937930 0.718544070 H8 H 0.777070260 0.649931060 0.047668160 H9 H 0.709109610 0.676423030 0.074671480 H10 H 0.781754190 0.591236680 -0.041133850 H11 H 0.839850420 0.683882360 0.054328360 H12 H 0.634751780 0.703023760 0.190771550 H13 H 0.787750730 0.523637460 -0.053092630 H14 H 0.910063130 0.718751130 0.147958900 O1 O 0.592656040 0.711221960 0.506021810 O2 O 0.793613630 0.475610570 0.185722420 O3 O 0.954259660 0.731882610 0.449795400 N1 N 0.648060390 0.685795340 0.623539180 N2 N 0.791166950 0.517999710 0.395433270 N3 N 0.905582740 0.700497530 0.583482750 N4 N 0.645203640 0.695389360 0.316238370 N5 N 0.788309940 0.527593680 0.088132300 N6 N 0.902725800 0.710091600 0.276181600 #END data_T2_01845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7479 _cell_length_b 16.5245 _cell_length_c 19.3315 _cell_angle_alpha 90.0 _cell_angle_beta 126.4405 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269755430 0.276626430 0.760240710 C2 C 0.196113220 0.214164090 0.728286060 C3 C 0.140652520 0.183604660 0.645067430 C4 C 0.077509530 0.126917030 0.628793050 C5 C -0.035691040 0.033710560 0.569520530 C6 C 0.249003880 0.346501680 0.797600330 C7 C 0.238014080 0.427246660 0.772670590 C8 C 0.219362310 0.481886620 0.814705660 C9 C 0.188284530 0.594135510 0.863050610 C10 C 0.354837930 0.237423910 0.836311380 C11 C 0.432824390 0.226421690 0.843915280 C12 C 0.503166550 0.189286480 0.918487150 C13 C 0.636332920 0.132151690 1.026879410 C14 C 0.256124140 0.230148980 0.879376820 C15 C 0.188696600 0.188875720 0.793108260 C16 C 0.125565920 0.132164620 0.776924260 C17 C 0.070075670 0.101569800 0.693765940 C18 C 0.241587060 0.321213200 0.862422880 C19 C 0.222927180 0.375805970 0.904528700 C20 C 0.211928210 0.456539520 0.879678600 C21 C 0.347421190 0.212135300 0.901133990 C22 C 0.417737510 0.174981470 0.975772650 C23 C 0.495732760 0.163939310 0.983459930 H1 H 0.275513520 0.296267930 0.709888470 H2 H 0.146389780 0.203132420 0.595009940 H3 H 0.243744400 0.446773750 0.722608490 H4 H 0.438546600 0.245948330 0.793847800 H5 H 0.000325150 0.089030800 0.496446410 H6 H 0.205384530 0.602102270 0.765180030 H7 H 0.615556760 0.179142280 0.915151450 H8 H 0.250360530 0.210505300 0.929724930 H9 H 0.119846910 0.112631100 0.826991900 H10 H 0.217201380 0.356271830 0.954591810 H11 H 0.412003700 0.155447230 1.025830670 H12 H -0.021236380 0.015513500 0.684894190 H13 H 0.183824830 0.528585760 0.953629320 H14 H 0.593995860 0.105626530 1.103600220 O1 O -0.096151360 -0.010762530 0.518848320 O2 O 0.173191280 0.663124070 0.871819440 O3 O 0.711919100 0.107585880 1.068790550 N1 N 0.013024960 0.085061290 0.554734590 N2 N 0.204821880 0.564979370 0.806095710 N3 N 0.588497990 0.169373850 0.946387880 N4 N 0.001412700 0.045466890 0.656227510 N5 N 0.193209030 0.525384960 0.907588280 N6 N 0.576885350 0.129779220 1.047880630 #END data_T2_01846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8863 _cell_length_b 12.3221 _cell_length_c 43.3623 _cell_angle_alpha 90.0 _cell_angle_beta 27.4768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046374770 0.593785910 0.677074040 C2 C -0.006135020 0.698343860 0.686023260 C3 C -0.114066360 0.758465160 0.744675890 C4 C -0.146216780 0.851658400 0.742582370 C5 C -0.238662710 1.009211390 0.765246360 C6 C 0.045409750 0.508307760 0.651924550 C7 C -0.019186460 0.408601010 0.681903600 C8 C -0.007977350 0.341929170 0.651124950 C9 C -0.020387150 0.204446100 0.620846240 C10 C 0.192099030 0.614931980 0.619348630 C11 C 0.250832270 0.604922940 0.621944440 C12 C 0.385395710 0.627979390 0.563778650 C13 C 0.600645460 0.656104220 0.482955530 C14 C 0.181252570 0.652602200 0.568976410 C15 C 0.067252320 0.730345740 0.627207160 C16 C 0.035213040 0.823561460 0.625036210 C17 C -0.072658810 0.883734760 0.683629550 C18 C 0.118797390 0.540309810 0.593108120 C19 C 0.130094360 0.473698190 0.562262730 C20 C 0.065580510 0.374005440 0.592172070 C21 C 0.265486830 0.646934190 0.560532150 C22 C 0.400112140 0.670019560 0.502304260 C23 C 0.458953610 0.660055660 0.504825920 H1 H -0.010631670 0.568930980 0.722760240 H2 H -0.170731940 0.733750180 0.790096540 H3 H -0.075860720 0.383889220 0.727327120 H4 H 0.194147720 0.580214480 0.667371360 H5 H -0.315550850 0.930076700 0.838721920 H6 H -0.115707570 0.193307650 0.706519470 H7 H 0.452829220 0.606824040 0.580288250 H8 H 0.238252270 0.677461830 0.523292660 H9 H 0.091902370 0.848277840 0.579608700 H10 H 0.186775160 0.498417630 0.516838040 H11 H 0.456782880 0.694741810 0.456882780 H12 H -0.102202980 1.023111330 0.667734720 H13 H 0.097642630 0.286340610 0.535531360 H14 H 0.666177870 0.699856420 0.409300500 O1 O -0.310024690 1.087360700 0.794039910 O2 O -0.047530240 0.119658190 0.620396190 O3 O 0.699198020 0.662797420 0.454603320 N1 N -0.245466230 0.928707230 0.790856400 N2 N -0.058551460 0.239550370 0.667201350 N3 N 0.473255390 0.626312560 0.549121350 N4 N -0.130562700 0.978813050 0.698767330 N5 N 0.056351370 0.289656410 0.575112470 N6 N 0.588158590 0.676418810 0.457032330 #END data_T2_01847 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 9.4775 _cell_length_b 45.3442 _cell_length_c 14.9961 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179875560 0.925727290 0.019707000 C2 C 0.208237420 0.896302890 0.066266850 C3 C 0.334751660 0.887811530 0.105776790 C4 C 0.339286650 0.860008150 0.144894720 C5 C 0.400926920 0.817121560 0.217248860 C6 C 0.130470200 0.918087510 -0.074615320 C7 C 0.191590370 0.927914900 -0.153598560 C8 C 0.130704930 0.918436730 -0.232997090 C9 C 0.071601280 0.909373440 -0.379362290 C10 C 0.052470240 0.939303660 0.066997420 C11 C 0.048023070 0.966965080 0.107119660 C12 C -0.078439530 0.975324040 0.146861590 C13 C -0.258569210 0.999179870 0.220385250 C14 C -0.037191440 0.891377150 0.019003790 C15 C 0.090130860 0.877612980 0.065884190 C16 C 0.094507430 0.849793730 0.104998530 C17 C 0.220905530 0.841274800 0.144511250 C18 C 0.012363010 0.899397460 -0.074998050 C19 C -0.048656240 0.889896670 -0.154376710 C20 C 0.012323720 0.899703300 -0.233380800 C21 C -0.065637060 0.920613610 0.066614830 C22 C -0.192222160 0.928947050 0.106341300 C23 C -0.196820440 0.956590740 0.146478130 H1 H 0.271616810 0.940243750 0.020004970 H2 H 0.425958050 0.902248180 0.106076910 H3 H 0.282803480 0.942349690 -0.153298860 H4 H 0.139244090 0.981397730 0.107418520 H5 H 0.544752870 0.852014900 0.201084460 H6 H 0.243245580 0.936474200 -0.345114110 H7 H -0.059007630 1.018686920 0.203967620 H8 H -0.128926990 0.876859110 0.018707350 H9 H 0.003284880 0.835361520 0.104708040 H10 H -0.139872180 0.875462630 -0.154667670 H11 H -0.283430580 0.914510900 0.106049070 H12 H 0.201399480 0.797680450 0.199972200 H13 H -0.100109900 0.882140270 -0.346227010 H14 H -0.402362200 0.964352700 0.202853640 O1 O 0.467653480 0.798610780 0.257311300 O2 O 0.071632990 0.909545350 -0.460083930 O3 O -0.325348570 1.017524200 0.261106920 N1 N 0.446032080 0.844889910 0.189126420 N2 N 0.164018720 0.923888500 -0.321780260 N3 N -0.118716200 1.000792410 0.191795590 N4 N 0.261111220 0.815626920 0.188527420 N5 N -0.020901660 0.894625350 -0.322379370 N6 N -0.303636900 0.971529270 0.191196710 #END data_T2_01848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.9196 _cell_length_b 20.9072 _cell_length_c 13.5174 _cell_angle_alpha 90.0 _cell_angle_beta 119.1304 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482506970 0.166787340 0.900632680 C2 C 0.435900350 0.236526550 0.900678390 C3 C 0.298657780 0.264842390 0.820936300 C4 C 0.277877900 0.329202330 0.835997480 C5 C 0.188686740 0.432256170 0.822387600 C6 C 0.637232750 0.168629470 0.901488690 C7 C 0.669319300 0.139847230 0.822417540 C8 C 0.817909680 0.147091260 0.838159810 C9 C 1.041292420 0.144728860 0.825815540 C10 C 0.516102330 0.139040610 1.015107030 C11 C 0.446292060 0.085395200 1.031570170 C12 C 0.492950320 0.067773650 1.142867810 C13 C 0.528202030 0.019522170 1.306879520 C14 C 0.689747160 0.230893690 1.069334960 C15 C 0.548660080 0.271406770 0.992469590 C16 C 0.528025870 0.335793570 1.007651700 C17 C 0.390899690 0.364163670 0.928002090 C18 C 0.749993260 0.203509980 0.993280340 C19 C 0.898689600 0.210799260 1.009134840 C20 C 0.930931900 0.182052720 0.930164410 C21 C 0.628862760 0.173921150 1.106898840 C22 C 0.675661290 0.156346820 1.218286330 C23 C 0.605971900 0.102734870 1.234872280 H1 H 0.394919300 0.139696240 0.829332750 H2 H 0.211571530 0.237899520 0.750053100 H3 H 0.582230030 0.112908510 0.751529250 H4 H 0.359199600 0.058461240 0.960675740 H5 H 0.058364530 0.361831080 0.702702760 H6 H 0.838931230 0.098593540 0.705847710 H7 H 0.369173100 -0.016020010 1.146253820 H8 H 0.777330100 0.257988590 1.140631330 H9 H 0.615109510 0.362727640 1.078550580 H10 H 0.985770340 0.237737390 1.080028710 H11 H 0.762739610 0.183289570 1.289174170 H12 H 0.386173870 0.463233380 0.969553570 H13 H 1.166742480 0.199994600 0.972699800 H14 H 0.696985130 0.085381540 1.413104830 O1 O 0.108225180 0.479512480 0.789468030 O2 O 1.133452950 0.133760950 0.793606650 O3 O 0.516442930 -0.016770480 1.372048370 N1 N 0.157503680 0.371414090 0.773895030 N2 N 0.887628700 0.125193220 0.776827660 N3 N 0.448260840 0.017974220 1.188774830 N4 N 0.334052810 0.426026470 0.917613660 N5 N 1.064177740 0.179805960 0.920545900 N6 N 0.624809870 0.072586950 1.332493400 #END data_T2_01849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.2935 _cell_length_b 12.3327 _cell_length_c 19.0223 _cell_angle_alpha 90.0 _cell_angle_beta 51.685 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104282090 0.801020150 0.455872920 C2 C 0.097540340 0.913866060 0.495113400 C3 C 0.053769130 0.980959280 0.533334050 C4 C 0.055258440 1.081094390 0.565381050 C5 C 0.038249470 1.251495110 0.627208330 C6 C 0.155194840 0.805145550 0.359152870 C7 C 0.159913990 0.780813260 0.283018890 C8 C 0.209905260 0.789491470 0.200689440 C9 C 0.282406150 0.791091730 0.051438760 C10 C 0.115182650 0.724210140 0.505848060 C11 C 0.086245010 0.631850360 0.553091870 C12 C 0.102568250 0.572490990 0.594175960 C13 C 0.112930070 0.448525890 0.672700300 C14 C 0.184817350 0.859762870 0.444885280 C15 C 0.141359680 0.945827820 0.489135000 C16 C 0.142903460 1.045974030 0.521173260 C17 C 0.099179650 1.113130470 0.559388810 C18 C 0.199014500 0.837107640 0.353174330 C19 C 0.249049220 0.845828890 0.270858050 C20 C 0.253826620 0.821527790 0.194696940 C21 C 0.159002290 0.756172210 0.499869650 C22 C 0.175379810 0.696865640 0.540930900 C23 C 0.146489360 0.604526930 0.588183750 H1 H 0.070245130 0.776197580 0.460517180 H2 H 0.019926430 0.956265260 0.537956370 H3 H 0.126070660 0.756127410 0.287640340 H4 H 0.052401040 0.607173930 0.557711980 H5 H -0.016463280 1.169451990 0.620957770 H6 H 0.207063610 0.747940640 0.093840330 H7 H 0.051901820 0.434345050 0.662616940 H8 H 0.218853140 0.884592540 0.440242190 H9 H 0.176744680 1.070649320 0.516561620 H10 H 0.282889850 0.870512160 0.266245530 H11 H 0.209220030 0.721558090 0.536316600 H12 H 0.110926150 1.262370020 0.603577770 H13 H 0.334453550 0.840856320 0.076459780 H14 H 0.179292040 0.527261840 0.645235260 O1 O 0.016729170 1.336750210 0.663006150 O2 O 0.310318050 0.783110340 -0.029326620 O3 O 0.106519430 0.371233420 0.717731670 N1 N 0.019214600 1.165970100 0.606493090 N2 N 0.228297220 0.771709510 0.113433820 N3 N 0.083171840 0.478359610 0.645432730 N4 N 0.087823050 1.216012960 0.597132750 N5 N 0.296905660 0.821753090 0.104073310 N6 N 0.151780290 0.528403070 0.636072470 #END data_T2_01850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.2576 _cell_length_b 7.4505 _cell_length_c 17.9261 _cell_angle_alpha 90.0 _cell_angle_beta 85.4677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371785410 0.774259860 0.684730950 C2 C 0.396046190 0.905165870 0.659129950 C3 C 0.421035750 0.863287810 0.614127480 C4 C 0.440575550 1.001989210 0.596991330 C5 C 0.479022530 1.179132850 0.553208890 C6 C 0.368838720 0.783114690 0.770248180 C7 C 0.370949360 0.638586120 0.818704970 C8 C 0.367601800 0.674616020 0.895046930 C9 C 0.363805860 0.662272740 1.023775490 C10 C 0.343829020 0.854205370 0.658716370 C11 C 0.324917040 0.769481670 0.613367800 C12 C 0.300543550 0.865335160 0.595876600 C13 C 0.257943330 0.963406300 0.551424240 C14 C 0.362076350 1.095536100 0.734316170 C15 C 0.390763420 1.079972510 0.686109340 C16 C 0.410289980 1.218867970 0.669007070 C17 C 0.435280500 1.177202310 0.624033390 C18 C 0.363555950 0.957922440 0.797227810 C19 C 0.360203520 0.994170120 0.873585050 C20 C 0.362306810 0.849829380 0.922089220 C21 C 0.338546240 1.029013330 0.685695900 C22 C 0.314171280 1.125063550 0.668247740 C23 C 0.295248490 1.040547860 0.622918580 H1 H 0.375889710 0.638481450 0.663774310 H2 H 0.425112930 0.728283560 0.593287430 H3 H 0.375028790 0.503583780 0.797865270 H4 H 0.328999090 0.634481220 0.592528730 H5 H 0.477229370 0.904400900 0.527199790 H6 H 0.371745230 0.431211370 0.958004350 H7 H 0.274834250 0.706914300 0.525556670 H8 H 0.357973980 1.231317440 0.755271600 H9 H 0.406207470 1.353873490 0.689839510 H10 H 0.356123210 1.129177510 0.894417890 H11 H 0.310093500 1.260072710 0.689081580 H12 H 0.461871670 1.412590560 0.605632850 H13 H 0.356386860 0.939400210 1.036437950 H14 H 0.259476200 1.215102840 0.603991140 O1 O 0.501716210 1.228578420 0.521563870 O2 O 0.363166270 0.607072400 1.087396830 O3 O 0.235882780 0.969197730 0.519398800 N1 N 0.467052780 1.007200430 0.554538280 N2 N 0.368388570 0.564589790 0.957506990 N3 N 0.277735280 0.822455540 0.553023150 N4 N 0.458781490 1.280897340 0.596780130 N5 N 0.360117460 0.838286950 0.999748960 N6 N 0.269464100 1.096153050 0.595264980 #END data_T2_01851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 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 14.2348 _cell_length_b 21.0083 _cell_length_c 9.9664 _cell_angle_alpha 90.0 _cell_angle_beta 60.0348 _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 0.199387350 0.424348350 0.377258070 C2 C 0.081822270 0.437611610 0.420955250 C3 C 0.021017670 0.490593080 0.501314110 C4 C -0.085018820 0.493890940 0.529828790 C5 C -0.260986930 0.521664940 0.605124090 C6 C 0.199135150 0.359280870 0.446325530 C7 C 0.236983800 0.346382030 0.548042820 C8 C 0.229632510 0.283784180 0.597903080 C9 C 0.235803890 0.189948220 0.712571520 C10 C 0.262209040 0.415699070 0.201360580 C11 C 0.353064540 0.450256480 0.097097260 C12 C 0.398726360 0.435130460 -0.059071370 C13 C 0.502733840 0.428910390 -0.324648090 C14 C 0.118954120 0.335941610 0.284967750 C15 C 0.038058670 0.389509370 0.370739800 C16 C -0.068003580 0.392746790 0.399169390 C17 C -0.128884190 0.445676910 0.479496520 C18 C 0.155371170 0.311178300 0.396109990 C19 C 0.147961430 0.248534790 0.445897120 C20 C 0.185766910 0.235569950 0.547571160 C21 C 0.218445030 0.367596500 0.151144810 C22 C 0.264042660 0.352409690 -0.005047630 C23 C 0.354861160 0.386916540 -0.109403620 H1 H 0.233377010 0.461712190 0.416265820 H2 H 0.054825410 0.527743870 0.540079860 H3 H 0.270783830 0.383533580 0.586818420 H4 H 0.386855680 0.487408770 0.135884690 H5 H -0.161869060 0.579627290 0.654959460 H6 H 0.292954510 0.275938760 0.753314890 H7 H 0.537305300 0.494717260 -0.196246570 H8 H 0.084957550 0.298579320 0.245966560 H9 H -0.101794460 0.355598310 0.360371720 H10 H 0.114163010 0.211387020 0.407109170 H11 H 0.230235620 0.315262360 -0.043823700 H12 H -0.289096820 0.439786880 0.508975720 H13 H 0.165729040 0.136097710 0.607329000 H14 H 0.410078880 0.354875800 -0.342230100 O1 O -0.346050320 0.550315390 0.660601800 O2 O 0.251342290 0.151439270 0.789769990 O3 O 0.572270470 0.438795540 -0.457413160 N1 N -0.166359790 0.538993800 0.605054170 N2 N 0.259061330 0.254929450 0.697072120 N3 N 0.487642520 0.459557060 -0.191124410 N4 N -0.234880950 0.463679600 0.526431070 N5 N 0.190539500 0.179615240 0.618449880 N6 N 0.419120770 0.384242870 -0.269747170 #END data_T2_01852 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 28.7897 _cell_length_b 28.7897 _cell_length_c 20.3643 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089025040 0.738438390 0.033895430 C2 C 0.080261950 0.751620550 0.105599940 C3 C 0.055856210 0.790390800 0.127419790 C4 C 0.051678390 0.796264800 0.194969840 C5 C 0.035143610 0.821475500 0.299678940 C6 C 0.141731970 0.734334060 0.026376260 C7 C 0.169028340 0.758570700 -0.018430180 C8 C 0.216562350 0.749903130 -0.017524660 C9 C 0.295459110 0.748272470 -0.035815230 C10 C 0.069688320 0.689320850 0.025334470 C11 C 0.036393790 0.675712800 -0.020329130 C12 C 0.023319500 0.629193040 -0.020277130 C13 C -0.009643650 0.557703410 -0.040140040 C14 C 0.125015430 0.679893870 0.115238990 C15 C 0.099844370 0.719766360 0.149858960 C16 C 0.095689410 0.725595200 0.217448650 C17 C 0.071306300 0.764336560 0.239331770 C18 C 0.161314560 0.702479720 0.070635590 C19 C 0.208861920 0.693774480 0.071599740 C20 C 0.236190420 0.717974890 0.026837390 C21 C 0.089270850 0.657466450 0.069593850 C22 C 0.076227250 0.610916960 0.069700240 C23 C 0.042947360 0.597264830 0.024084670 H1 H 0.073814370 0.763181950 -0.000480790 H2 H 0.040729820 0.814988290 0.093235160 H3 H 0.153902590 0.783170940 -0.052611440 H4 H 0.021268940 0.700316250 -0.054506620 H5 H 0.012751940 0.858287320 0.216323050 H6 H 0.251070620 0.791266180 -0.090827240 H7 H -0.028255790 0.616806120 -0.094773580 H8 H 0.140225760 0.655152420 0.149618580 H9 H 0.110810180 0.700990300 0.251627610 H10 H 0.223983350 0.669172260 0.105781970 H11 H 0.091349800 0.586317890 0.103886080 H12 H 0.069680930 0.765682440 0.344990900 H13 H 0.307999830 0.698660550 0.037839510 H14 H 0.028673990 0.524200960 0.033893400 O1 O 0.020592880 0.844213500 0.345253720 O2 O 0.333607820 0.756181400 -0.058173040 O3 O -0.033272420 0.527042000 -0.063350150 N1 N 0.030135260 0.830274840 0.232689380 N2 N 0.253056150 0.767589160 -0.054608230 N3 N -0.008209670 0.604399740 -0.058313310 N4 N 0.060795610 0.780400330 0.301986260 N5 N 0.283716610 0.717714860 0.014688930 N6 N 0.022450710 0.554525300 0.010983910 #END data_T2_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 14.9071 _cell_length_b 9.7282 _cell_length_c 33.324 _cell_angle_alpha 90.0 _cell_angle_beta 142.1217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852670830 0.333414660 0.774857700 C2 C 0.857412510 0.490581500 0.775984790 C3 C 0.973209910 0.570957760 0.803374620 C4 C 0.956152900 0.712896870 0.799333290 C5 C 0.982692620 0.947992020 0.805610620 C6 C 0.821612170 0.292234670 0.807363690 C7 C 0.907311590 0.205803270 0.861152350 C8 C 0.860138160 0.180888320 0.883509170 C9 C 0.831088450 0.108037760 0.938497430 C10 C 0.717309280 0.292292040 0.702963320 C11 C 0.715315140 0.205955610 0.668961290 C12 C 0.580431090 0.181145780 0.603505800 C13 C 0.389504620 0.108496310 0.496427700 C14 C 0.616259630 0.442897140 0.718919570 C15 C 0.728780790 0.550150790 0.745548750 C16 C 0.711556030 0.692129970 0.741463700 C17 C 0.827222120 0.772604710 0.768826460 C18 C 0.692979750 0.351804430 0.776927540 C19 C 0.645655080 0.326977010 0.799240800 C20 C 0.731207310 0.240596310 0.853002450 C21 C 0.588676710 0.351861900 0.672527060 C22 C 0.453660170 0.327128570 0.607050180 C23 C 0.451500550 0.240853420 0.572999000 H1 H 0.952586960 0.287148730 0.798499640 H2 H 1.072544700 0.524944510 0.826874550 H3 H 1.006652530 0.159798310 0.884655630 H4 H 0.814663400 0.159960000 0.692468640 H5 H 1.148692150 0.814097130 0.844888610 H6 H 1.009890130 0.045105750 0.966542460 H7 H 0.605633050 0.045557850 0.561829830 H8 H 0.516348250 0.489171400 0.695279550 H9 H 0.612204400 0.738129370 0.717951600 H10 H 0.546309470 0.372984490 0.775732000 H11 H 0.354321630 0.373144920 0.583545530 H12 H 0.774740450 0.987274550 0.756406440 H13 H 0.635936670 0.218280350 0.878059650 H14 H 0.231680630 0.218732980 0.473347980 O1 O 1.032948360 1.061333030 0.817500430 O2 O 0.850631420 0.051300800 0.977279570 O3 O 0.319671740 0.051910140 0.445716000 N1 N 1.047724210 0.820928030 0.820994830 N2 N 0.917901830 0.101640120 0.934794010 N3 N 0.539761760 0.102028690 0.556239290 N4 N 0.846323950 0.914196400 0.773340670 N5 N 0.716502020 0.194909180 0.887140140 N6 N 0.338361570 0.195297810 0.508585210 #END data_T2_01854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6195 _cell_length_b 26.4392 _cell_length_c 10.2966 _cell_angle_alpha 90.0 _cell_angle_beta 140.2729 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146501890 0.632327750 0.816760200 C2 C 0.270474050 0.669571690 0.935757020 C3 C 0.265816870 0.714947950 0.862285520 C4 C 0.390566230 0.743638130 0.995035140 C5 C 0.564319970 0.803871960 1.149992210 C6 C 0.200529450 0.581449610 0.824771100 C7 C 0.137056110 0.552712200 0.657950710 C8 C 0.202969250 0.507270590 0.697336860 C9 C 0.268125300 0.430692120 0.679989460 C10 C 0.125921540 0.625652230 0.940670450 C11 C -0.000267430 0.634102320 0.871329050 C12 C 0.002918240 0.625861660 1.008220750 C13 C -0.047691770 0.617943720 1.170832790 C14 C 0.376711190 0.602625950 1.183671760 C15 C 0.395731010 0.653410840 1.135393950 C16 C 0.520606400 0.682074750 1.268373700 C17 C 0.516114410 0.727439740 1.195136240 C18 C 0.325787310 0.565288650 1.024409230 C19 C 0.391848460 0.519838740 1.064043230 C20 C 0.328517840 0.491072110 0.897438200 C21 C 0.251179460 0.609491310 1.140308850 C22 C 0.254523520 0.601228940 1.277419140 C23 C 0.128466080 0.609663290 1.208321420 H1 H 0.049212030 0.644881730 0.661694140 H2 H 0.169072060 0.727428910 0.708108140 H3 H 0.040317550 0.565194870 0.503772810 H4 H -0.096998810 0.646586830 0.717150120 H5 H 0.356669280 0.811612960 0.847149830 H6 H 0.085493910 0.469963560 0.416861570 H7 H -0.203619750 0.641403550 0.866238880 H8 H 0.474006330 0.590074300 1.338738900 H9 H 0.617336070 0.669593710 1.422559270 H10 H 0.488584250 0.507359360 1.218228260 H11 H 0.351266490 0.588751130 1.431603060 H12 H 0.720810520 0.764631070 1.427524810 H13 H 0.449633560 0.422980800 0.997236370 H14 H 0.160520920 0.594420550 1.446612930 O1 O 0.625606570 0.841607760 1.180313730 O2 O 0.269426150 0.392871100 0.615159510 O3 O -0.110298800 0.618052300 1.205392820 N1 N 0.422767410 0.789747500 0.972194610 N2 N 0.169125510 0.470176870 0.569708740 N3 N -0.101317900 0.630523240 0.990027950 N4 N 0.618883680 0.764444310 1.284768600 N5 N 0.365242400 0.444873780 0.882282790 N6 N 0.094799010 0.605220200 1.302602460 #END data_T2_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 -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 16.123 _cell_length_b 19.9601 _cell_length_c 17.995 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546208030 0.447578430 0.199345510 C2 C 0.596719420 0.393665200 0.159324960 C3 C 0.673874510 0.402685220 0.126116250 C4 C 0.709849530 0.347108920 0.092387860 C5 C 0.794221160 0.272740900 0.030348770 C6 C 0.461860810 0.449772990 0.160500610 C7 C 0.425595180 0.505981820 0.128270010 C8 C 0.348121560 0.497604560 0.095528620 C9 C 0.223120900 0.510345320 0.035322280 C10 C 0.529927980 0.420706070 0.277606710 C11 C 0.550926740 0.452461010 0.343842380 C12 C 0.530738320 0.419621790 0.409589860 C13 C 0.511466900 0.387213750 0.531153180 C14 C 0.472918780 0.332654940 0.198447090 C15 C 0.556842560 0.331135250 0.158836240 C16 C 0.592759840 0.275490930 0.125122000 C17 C 0.669880020 0.284433590 0.091898020 C18 C 0.421983680 0.387242650 0.160011770 C19 C 0.344479800 0.378786130 0.127275680 C20 C 0.308151860 0.434929130 0.095038560 C21 C 0.490050920 0.358175640 0.277117950 C22 C 0.469811670 0.325266100 0.342847960 C23 C 0.490768860 0.356946600 0.409100080 H1 H 0.577183860 0.496147400 0.199723290 H2 H 0.704671470 0.450977700 0.126501870 H3 H 0.456394730 0.554273250 0.128650360 H4 H 0.581729120 0.500751370 0.344216470 H5 H 0.828132200 0.373550920 0.045302720 H6 H 0.305284960 0.591079840 0.049862930 H7 H 0.569282710 0.478345710 0.503787670 H8 H 0.441946510 0.284084490 0.198065600 H9 H 0.561962830 0.227198370 0.124752560 H10 H 0.313685300 0.330492570 0.126901060 H11 H 0.439019520 0.276971530 0.342467040 H12 H 0.712204340 0.191766790 0.043881790 H13 H 0.189355750 0.409296150 0.048443210 H14 H 0.453353140 0.296562130 0.502366750 O1 O 0.851850240 0.248978040 -0.003775840 O2 O 0.165120760 0.534689480 0.002221800 O3 O 0.511873750 0.386616960 0.598419470 N1 N 0.784547300 0.338554020 0.054953250 N2 N 0.295488520 0.542025330 0.059209290 N3 N 0.542403570 0.436585820 0.483801690 N4 N 0.722111700 0.240650120 0.054188140 N5 N 0.233053060 0.444121310 0.058443690 N6 N 0.479968150 0.338681660 0.483036300 #END data_T2_01856 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 16.4963 _cell_length_b 7.0996 _cell_length_c 24.6842 _cell_angle_alpha 90.0 _cell_angle_beta 86.0801 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855091650 0.990385030 0.623751240 C2 C 0.851460620 1.004405560 0.685708300 C3 C 0.856512720 0.854396970 0.721618180 C4 C 0.851956860 0.896626880 0.776777170 C5 C 0.847725990 0.890627240 0.870179180 C6 C 0.777209630 1.082407300 0.606249810 C7 C 0.719804060 0.997993700 0.575336250 C8 C 0.652783520 1.105843060 0.563652860 C9 C 0.533282690 1.220949020 0.533690420 C10 C 0.924934540 1.118266780 0.602699310 C11 C 0.991758140 1.063987820 0.568819060 C12 C 1.048999410 1.201972820 0.554172410 C13 C 1.158837010 1.372694690 0.518743820 C14 C 0.838010070 1.332450200 0.657978210 C15 C 0.842166570 1.190523700 0.704331130 C16 C 0.837607350 1.232985890 0.759499640 C17 C 0.842641260 1.083177700 0.795443330 C18 C 0.767915390 1.268526560 0.624872800 C19 C 0.700898500 1.376586470 0.613218200 C20 C 0.643467640 1.292394200 0.582319060 C21 C 0.915640430 1.304386200 0.621322330 C22 C 0.972852500 1.442578480 0.606700760 C23 C 1.039683850 1.388523270 0.572838480 H1 H 0.862310010 0.845816880 0.609287800 H2 H 0.863698100 0.710661730 0.707232420 H3 H 0.726985970 0.854253590 0.560953960 H4 H 0.998935720 0.920241980 0.554440710 H5 H 0.861137840 0.642972680 0.823732280 H6 H 0.573268770 0.945389420 0.515671300 H7 H 1.145965330 1.084297780 0.502000870 H8 H 0.830790240 1.477013950 0.672445110 H9 H 0.830437090 1.376731520 0.773879370 H10 H 0.693724790 1.520327340 0.627601330 H11 H 0.965674220 1.586314090 0.621087640 H12 H 0.834118600 1.184046150 0.877871860 H13 H 0.546249900 1.486464650 0.569809700 H14 H 1.118945160 1.625372590 0.556139520 O1 O 0.847961960 0.835804500 0.916604840 O2 O 0.469870200 1.233016700 0.511981680 O3 O 1.222072190 1.415456270 0.494032800 N1 N 0.854842150 0.783829420 0.822655120 N2 N 0.585567440 1.066696930 0.534505810 N3 N 1.121243660 1.196642270 0.521705040 N4 N 0.840290450 1.075236820 0.851813120 N5 N 0.571015380 1.358104060 0.563664100 N6 N 1.106691840 1.488049740 0.550863320 #END data_T2_01857 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 12.4572 _cell_length_b 12.4572 _cell_length_c 68.3342 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.687773650 0.017445000 0.209894290 C2 C 0.678313750 0.139410670 0.211836680 C3 C 0.645241150 0.194911730 0.228452880 C4 C 0.642036970 0.306354350 0.227270470 C5 C 0.623059420 0.487615780 0.232858340 C6 C 0.617672970 -0.014034310 0.192433720 C7 C 0.533585200 -0.087579760 0.192731260 C8 C 0.479365550 -0.105218720 0.175226100 C9 C 0.366251340 -0.162189490 0.150690320 C10 C 0.803707560 -0.005005340 0.203755290 C11 C 0.876057990 -0.070922750 0.213576800 C12 C 0.978315500 -0.080924160 0.205598990 C13 C 1.153995630 -0.123793680 0.198647390 C14 C 0.740941690 0.116939690 0.178223830 C15 C 0.707242660 0.193545640 0.194604740 C16 C 0.704086280 0.305029740 0.193400840 C17 C 0.671033170 0.360615240 0.209998480 C18 C 0.646601890 0.040101080 0.175201680 C19 C 0.592430920 0.022539620 0.157678880 C20 C 0.508361470 -0.050957710 0.157954050 C21 C 0.832636640 0.049130130 0.186523230 C22 C 0.934903180 0.039195920 0.178524590 C23 C 1.007311710 -0.026663460 0.188327030 H1 H 0.665301740 -0.024600920 0.223279290 H2 H 0.622909800 0.153097750 0.241761320 H3 H 0.511248080 -0.129387730 0.206040010 H4 H 0.853713860 -0.112723970 0.226885880 H5 H 0.588725760 0.373400610 0.254627830 H6 H 0.353624850 -0.221505860 0.179402400 H7 H 1.074801500 -0.186330120 0.223309410 H8 H 0.763410370 0.158991800 0.164839290 H9 H 0.726438980 0.346834250 0.180092600 H10 H 0.614777940 0.064349990 0.144370940 H11 H 0.957243010 0.081012680 0.165216900 H12 H 0.672826350 0.530779560 0.204532010 H13 H 0.437726470 -0.064129000 0.129306370 H14 H 1.158901420 -0.028952930 0.173213310 O1 O 0.604573360 0.572732040 0.240713230 O2 O 0.295792680 -0.208647610 0.141909070 O3 O 1.243011490 -0.162434780 0.199579390 N1 N 0.613540250 0.384835590 0.240774990 N2 N 0.393620040 -0.171620030 0.170410770 N3 N 1.068183870 -0.138743900 0.211477200 N4 N 0.658834680 0.469595400 0.213794750 N5 N 0.438913940 -0.086859710 0.143430540 N6 N 1.113478160 -0.053983510 0.184496960 #END data_T2_01858 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 23.2028 _cell_length_b 7.6754 _cell_length_c 37.5464 _cell_angle_alpha 90.0 _cell_angle_beta 139.2399 _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 0.389838530 0.393901650 0.595772550 C2 C 0.412210280 0.515967490 0.575330490 C3 C 0.401941440 0.478682000 0.534485540 C4 C 0.426205660 0.607692930 0.521729450 C5 C 0.455929090 0.773181960 0.485928970 C6 C 0.474591550 0.374989800 0.657251920 C7 C 0.516798200 0.219132530 0.685308140 C8 C 0.593542370 0.229549460 0.741468220 C9 C 0.720107200 0.176169890 0.832851670 C10 C 0.324707870 0.493082940 0.588911920 C11 C 0.240873110 0.436556080 0.559486660 C12 C 0.191543200 0.546332350 0.558147400 C13 C 0.085425450 0.676334460 0.543408090 C14 C 0.451264060 0.689770560 0.645755540 C15 C 0.445631900 0.676950000 0.602526330 C16 C 0.469925520 0.806141980 0.589805410 C17 C 0.459704950 0.769049760 0.548988460 C18 C 0.508013520 0.535973280 0.684447970 C19 C 0.584783010 0.546596090 0.740628520 C20 C 0.627041980 0.390906430 0.768727420 C21 C 0.358129730 0.654066660 0.616107910 C22 C 0.308857700 0.764017620 0.614806840 C23 C 0.225042360 0.707688820 0.585406360 H1 H 0.363879520 0.268860730 0.574647720 H2 H 0.376121530 0.354356790 0.513480260 H3 H 0.490982360 0.094807960 0.664302470 H4 H 0.215062250 0.312231800 0.538480730 H5 H 0.404357210 0.519634070 0.457790670 H6 H 0.646207590 -0.026933060 0.775399820 H7 H 0.065156990 0.430982470 0.510405820 H8 H 0.477225110 0.814813750 0.666879040 H9 H 0.495729180 0.930473590 0.610807020 H10 H 0.610590690 0.670928270 0.761629770 H11 H 0.334670630 0.888349890 0.635808120 H12 H 0.501519010 0.987634850 0.536852980 H13 H 0.743368820 0.441067070 0.854462690 H14 H 0.162319600 0.898981880 0.589469180 O1 O 0.463093460 0.820017470 0.458632030 O2 O 0.780741780 0.102136790 0.875791350 O3 O 0.017568230 0.703586920 0.527734080 N1 N 0.424672950 0.613926470 0.484005680 N2 N 0.650903550 0.102677150 0.781091830 N3 N 0.107411050 0.530977710 0.533235800 N4 N 0.477001480 0.865978800 0.526586450 N5 N 0.703232500 0.354729580 0.823672650 N6 N 0.159739790 0.783030560 0.575816530 #END data_T2_01859 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 31.4238 _cell_length_b 31.4238 _cell_length_c 10.762 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119111710 0.586649960 0.344872980 C2 C 0.157870200 0.607107910 0.406736770 C3 C 0.198742910 0.590104250 0.410772630 C4 C 0.229789470 0.613751470 0.471803800 C5 C 0.291380300 0.639642940 0.559585060 C6 C 0.085073340 0.583051140 0.445942160 C7 C 0.064723110 0.545812600 0.482966860 C8 C 0.034530450 0.549222570 0.576982830 C9 C -0.016899370 0.537766820 0.725620700 C10 C 0.102425210 0.619255220 0.251248920 C11 C 0.096681970 0.612464100 0.124560410 C12 C 0.081103660 0.646329390 0.054822920 C13 C 0.056648360 0.691082590 -0.098761510 C14 C 0.101613430 0.658978980 0.446248060 C15 C 0.148349300 0.646462220 0.461894930 C16 C 0.179376240 0.670156140 0.522971780 C17 C 0.220246460 0.653197290 0.527090130 C18 C 0.075552390 0.622405650 0.501100850 C19 C 0.045356320 0.625865350 0.595167240 C20 C 0.024987410 0.588668400 0.632269630 C21 C 0.092904280 0.658609800 0.306407480 C22 C 0.077315240 0.692516360 0.236760370 C23 C 0.071560650 0.685775120 0.110109060 H1 H 0.126508250 0.556081720 0.302031430 H2 H 0.206094480 0.559712210 0.368161450 H3 H 0.072076950 0.515419960 0.440362710 H4 H 0.104038350 0.582070650 0.081964700 H5 H 0.289923750 0.581016850 0.465546320 H6 H 0.007689900 0.487749760 0.617543070 H7 H 0.075033420 0.628111760 -0.137171330 H8 H 0.094219420 0.689547100 0.489093990 H9 H 0.172021970 0.700551480 0.565558930 H10 H 0.038004260 0.656260090 0.637761330 H11 H 0.069965480 0.722910250 0.279363120 H12 H 0.262245190 0.695425780 0.625899590 H13 H -0.019989560 0.602158760 0.777895020 H14 H 0.047353950 0.742520480 0.023182520 O1 O 0.328027780 0.643049510 0.592795040 O2 O -0.042671310 0.520550310 0.792422020 O3 O 0.045785370 0.704907600 -0.198844760 N1 N 0.272828620 0.606418760 0.492827330 N2 N 0.008835420 0.519177070 0.635015590 N3 N 0.071814650 0.650464710 -0.070922600 N4 N 0.257921660 0.668036260 0.579188970 N5 N -0.006071390 0.580794550 0.721377920 N6 N 0.056907860 0.712082290 0.015439440 #END data_T2_01860 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 21.4076 _cell_length_b 44.1888 _cell_length_c 12.6601 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495844270 0.449636990 0.893902820 C2 C 0.462915090 0.453457080 1.000302260 C3 C 0.435234660 0.479884470 1.037529740 C4 C 0.407519470 0.478729080 1.136840060 C5 C 0.356392620 0.488642080 1.293038070 C6 C 0.561793050 0.438413530 0.918981870 C7 C 0.617276870 0.452190860 0.887827000 C8 C 0.672742300 0.438380270 0.918730590 C9 C 0.775123370 0.424936140 0.948668630 C10 C 0.462779040 0.423473270 0.837925840 C11 C 0.434985600 0.424691740 0.738635830 C12 C 0.407149290 0.398320440 0.701392420 C13 C 0.355786350 0.361694870 0.605562350 C14 C 0.495786540 0.400553610 1.004323280 C15 C 0.462883700 0.426750730 1.060381970 C16 C 0.435170730 0.425560230 1.159740080 C17 C 0.407487960 0.451960650 1.197059450 C18 C 0.561761710 0.411707030 0.979062070 C19 C 0.617212870 0.397866080 1.010038790 C20 C 0.672710960 0.411611800 0.978950280 C21 C 0.462747610 0.396766750 0.898006050 C22 C 0.434921740 0.370367260 0.860846960 C23 C 0.407117760 0.371552050 0.761611620 H1 H 0.495868140 0.470381510 0.847239260 H2 H 0.435255690 0.500508430 0.991121010 H3 H 0.617298190 0.472816100 0.841425290 H4 H 0.435007490 0.445318520 0.692242230 H5 H 0.368218500 0.522091900 1.176644990 H6 H 0.751567260 0.463767250 0.861364540 H7 H 0.367655190 0.405873320 0.547269780 H8 H 0.495761600 0.379810190 1.050992790 H9 H 0.435142980 0.404933170 1.206131990 H10 H 0.617185440 0.377240290 1.056437560 H11 H 0.434895170 0.349742930 0.907253720 H12 H 0.368127130 0.444452540 1.351306110 H13 H 0.751476360 0.386127470 1.036023730 H14 H 0.367565030 0.328233700 0.721930030 O1 O 0.328167240 0.501507510 1.362668110 O2 O 0.831670160 0.424899900 0.948557310 O3 O 0.327421220 0.348861600 0.536022520 N1 N 0.376441520 0.500418820 1.196588750 N2 N 0.735020680 0.445865130 0.901692920 N3 N 0.375934010 0.391709710 0.607880780 N4 N 0.376392280 0.458604350 1.290656220 N5 N 0.734971530 0.404050740 0.995761030 N6 N 0.375884690 0.349895280 0.701948810 #END data_T2_01861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.9362 _cell_length_b 16.1241 _cell_length_c 15.3847 _cell_angle_alpha 90.0 _cell_angle_beta 137.5584 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147887290 0.286833050 0.563406660 C2 C 0.158276570 0.337573940 0.654123320 C3 C 0.222700240 0.414843480 0.705822830 C4 C 0.220930470 0.451026240 0.786723370 C5 C 0.246593240 0.535740610 0.923312350 C6 C 0.215315600 0.202643640 0.628524330 C7 C 0.327729100 0.166432200 0.658712110 C8 C 0.373945050 0.089106020 0.718081620 C9 C 0.488149880 -0.035663230 0.814914830 C10 C -0.010511140 0.270279090 0.443052460 C11 C -0.087993740 0.290969060 0.317295690 C12 C -0.231720020 0.270565000 0.220685890 C13 C -0.468072180 0.250854930 0.029646840 C14 C 0.030078900 0.213709640 0.615314330 C15 C 0.094176740 0.297787320 0.682366130 C16 C 0.092312810 0.333912370 0.763272680 C17 C 0.156681590 0.411147180 0.815031810 C18 C 0.151215590 0.162856750 0.656767520 C19 C 0.197340350 0.085500380 0.716162700 C20 C 0.309696420 0.049226780 0.746390470 C21 C -0.074611390 0.230492260 0.471295540 C22 C -0.218381510 0.210037550 0.374746120 C23 C -0.295968840 0.230686010 0.248994190 H1 H 0.197678650 0.317738790 0.541472640 H2 H 0.272191500 0.445570710 0.683996830 H3 H 0.377228040 0.197162060 0.636895460 H4 H -0.038485480 0.321701750 0.295490060 H5 H 0.326446710 0.569451900 0.854038290 H6 H 0.547582360 0.046326700 0.754787720 H7 H -0.327832370 0.308651120 0.035892190 H8 H -0.019707850 0.182807480 0.637255190 H9 H 0.042794480 0.303185020 0.785071390 H10 H 0.147829600 0.054775560 0.737970590 H11 H -0.267882810 0.179315120 0.396565050 H12 H 0.140098970 0.453786380 0.936144680 H13 H 0.361233090 -0.069340160 0.836891900 H14 H -0.514179540 0.192983870 0.117998330 O1 O 0.278504860 0.593533990 0.990924620 O2 O 0.568940110 -0.093560600 0.860551220 O3 O -0.580859050 0.250994590 -0.083664840 N1 N 0.274116900 0.525879490 0.853213130 N2 N 0.480977670 0.036560760 0.760392540 N3 N -0.337857980 0.281910580 0.087947450 N4 N 0.173754900 0.463585170 0.897433090 N5 N 0.380616350 -0.025733420 0.804613370 N6 N -0.438219800 0.219616440 0.132167980 #END data_T2_01862 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 52.0258 _cell_length_b 28.7783 _cell_length_c 7.167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815101200 0.802753370 0.881826660 C2 C 0.806387150 0.765475590 0.743455700 C3 C 0.800068240 0.719760880 0.787166980 C4 C 0.792541860 0.691110940 0.640679530 C5 C 0.779182980 0.630778100 0.453351350 C6 C 0.841100040 0.820258380 0.811144220 C7 C 0.863978360 0.820613290 0.911776820 C8 C 0.885654190 0.838048040 0.822227310 C9 C 0.926186400 0.862770470 0.739992200 C10 C 0.796343700 0.843305790 0.859487050 C11 C 0.781581330 0.863026960 1.000750970 C12 C 0.765605950 0.899829320 0.951840180 C13 C 0.736648410 0.960294540 0.944604340 C14 C 0.812952050 0.833135030 0.543447600 C15 C 0.805217780 0.782006370 0.559343430 C16 C 0.797689600 0.753386580 0.412657950 C17 C 0.791369760 0.707680130 0.456139230 C18 C 0.839930700 0.836789230 0.627030700 C19 C 0.861599670 0.854239240 0.537263750 C20 C 0.884482170 0.854617220 0.637686520 C21 C 0.795174320 0.859836640 0.675373420 C22 C 0.779202710 0.896652730 0.626239990 C23 C 0.764433850 0.916398520 0.767300330 H1 H 0.816009450 0.789911700 1.024832420 H2 H 0.800969520 0.706997650 0.929364310 H3 H 0.864880200 0.807846740 1.053969190 H4 H 0.782483890 0.850256580 1.142937700 H5 H 0.783826560 0.622565220 0.742882760 H6 H 0.918407870 0.834959210 1.005309970 H7 H 0.744883380 0.924232020 1.192617590 H8 H 0.812043720 0.845973660 0.400437470 H9 H 0.796784580 0.766156790 0.270471970 H10 H 0.860695200 0.867006220 0.395072890 H11 H 0.778299080 0.909416060 0.484043420 H12 H 0.780427030 0.670622550 0.207640260 H13 H 0.915008410 0.883017610 0.470068670 H14 H 0.741484270 0.972290060 0.657375530 O1 O 0.772129330 0.592885340 0.400857090 O2 O 0.948892190 0.871856000 0.745545360 O3 O 0.720977390 0.989105090 0.991555700 N1 N 0.785101540 0.644727850 0.634738360 N2 N 0.910987850 0.843392020 0.880199590 N3 N 0.748682470 0.926905480 1.055415360 N4 N 0.783270610 0.670610300 0.346471650 N5 N 0.909157000 0.869274220 0.591932310 N6 N 0.746851540 0.952787730 0.767147930 #END data_T2_01863 loop_ _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 13.5001 _cell_length_b 14.4973 _cell_length_c 12.2368 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.561694210 0.212456370 0.959957980 C2 C 0.505536490 0.268250820 0.873826070 C3 C 0.543017810 0.297343170 0.773636250 C4 C 0.479841220 0.347604560 0.706395590 C5 C 0.407194610 0.431145200 0.567913110 C6 C 0.557265730 0.269006090 1.065383510 C7 C 0.638256180 0.298746550 1.126299050 C8 C 0.618595190 0.349646040 1.220203850 C9 C 0.626257440 0.434350260 1.379121070 C10 C 0.499804920 0.125835080 0.980773150 C11 C 0.532467820 0.035192700 0.970500940 C12 C 0.464466270 -0.034318580 0.993191030 C13 C 0.382909720 -0.171842780 1.020668870 C14 C 0.382601370 0.250089530 1.018613790 C15 C 0.408091910 0.288726920 0.905740890 C16 C 0.344802530 0.338994430 0.838555020 C17 C 0.382170060 0.368128240 0.738384550 C18 C 0.459820560 0.289482480 1.097298550 C19 C 0.440038780 0.340398340 1.191218290 C20 C 0.520923930 0.370170020 1.252192990 C21 C 0.402359620 0.146311370 1.012688100 C22 C 0.334251600 0.076844380 1.035420010 C23 C 0.366795320 -0.013795010 1.025179940 H1 H 0.637383420 0.196553880 0.935165680 H2 H 0.618273030 0.281519380 0.748989400 H3 H 0.713511800 0.282929110 1.101647950 H4 H 0.607724100 0.019382790 0.945845240 H5 H 0.554325690 0.384490850 0.557127780 H6 H 0.754877850 0.387416670 1.299796430 H7 H 0.532088470 -0.167543000 0.971608410 H8 H 0.306911770 0.265996440 1.043400640 H9 H 0.269543020 0.354798590 0.863203620 H10 H 0.364779680 0.356208750 1.215862780 H11 H 0.258993190 0.092662400 1.060060510 H12 H 0.271039440 0.444018160 0.649908710 H13 H 0.471591650 0.446942600 1.392579360 H14 H 0.248802650 -0.108015630 1.064391720 O1 O 0.394045210 0.471611990 0.482605750 O2 O 0.657456540 0.475445150 1.458058690 O3 O 0.364834730 -0.253454930 1.026991880 N1 N 0.492807720 0.386391560 0.603460470 N2 N 0.680401800 0.389139860 1.298133920 N3 N 0.472018090 -0.129958340 0.991186360 N4 N 0.340237530 0.418451150 0.653429810 N5 N 0.527831600 0.421200020 1.348103000 N6 N 0.319447660 -0.097898400 1.041155360 #END data_T2_01864 loop_ _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 13.5399 _cell_length_b 9.9118 _cell_length_c 33.4364 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.604883200 0.412230150 0.597213260 C2 C 0.536858330 0.522844840 0.613305030 C3 C 0.552596190 0.661185600 0.610114140 C4 C 0.481645320 0.745703650 0.626784920 C5 C 0.388554110 0.925198750 0.648889160 C6 C 0.630930250 0.322938240 0.633005860 C7 C 0.725789860 0.293159590 0.646388870 C8 C 0.733975220 0.209509740 0.679633910 C9 C 0.786930540 0.078637230 0.732320940 C10 C 0.541383170 0.325380160 0.569483870 C11 C 0.560926220 0.297701230 0.529451050 C12 C 0.493773430 0.216162810 0.509266760 C13 C 0.407682130 0.089193840 0.463344710 C14 C 0.450648850 0.316415140 0.632542920 C15 C 0.452939290 0.470711540 0.632527900 C16 C 0.381893620 0.555139870 0.649216050 C17 C 0.397531150 0.693449230 0.646052470 C18 C 0.547010730 0.270804680 0.652228910 C19 C 0.555085430 0.187113010 0.685491190 C20 C 0.649861010 0.157255220 0.698901610 C21 C 0.457463490 0.273246620 0.588706890 C22 C 0.390222870 0.191655140 0.568553240 C23 C 0.409659430 0.163908420 0.528534240 H1 H 0.670066150 0.452728450 0.582282590 H2 H 0.617404850 0.701441330 0.595264460 H3 H 0.790598580 0.333423580 0.631541210 H4 H 0.625735300 0.337974590 0.514605820 H5 H 0.522299340 0.953584200 0.618072630 H6 H 0.887014020 0.178543990 0.694452000 H7 H 0.539803000 0.188240730 0.448205590 H8 H 0.385464730 0.275925180 0.647474730 H9 H 0.317079210 0.514870520 0.664058360 H10 H 0.490271090 0.146851700 0.700335480 H11 H 0.325409080 0.151402560 0.583400050 H12 H 0.278333860 0.802025250 0.673956480 H13 H 0.643048900 0.026982060 0.750335520 H14 H 0.295838470 0.036679240 0.504089710 O1 O 0.360371200 1.038750130 0.655775670 O2 O 0.839399730 0.020773090 0.756091880 O3 O 0.383355570 0.033525010 0.432663180 N1 N 0.474245210 0.885432480 0.628950260 N2 N 0.815393830 0.160486390 0.700398020 N3 N 0.490635880 0.169522090 0.470067370 N4 N 0.342852110 0.803806790 0.659047690 N5 N 0.684000740 0.078861300 0.730495650 N6 N 0.359242490 0.087896910 0.500164920 #END data_T2_01865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.8942 _cell_length_b 14.2096 _cell_length_c 27.3877 _cell_angle_alpha 90.0 _cell_angle_beta 123.19 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153844510 0.750591700 0.654115460 C2 C 0.204774160 0.734563520 0.630741040 C3 C 0.281240260 0.760481790 0.658407980 C4 C 0.317758290 0.739566540 0.629853960 C5 C 0.402597650 0.721430780 0.601694540 C6 C 0.084688850 0.806520970 0.607119590 C7 C 0.060161070 0.892968610 0.614916800 C8 C -0.004341290 0.932587920 0.566490080 C9 C -0.105939600 1.026160690 0.501659760 C10 C 0.123449710 0.653685740 0.656087490 C11 C 0.131541170 0.611607520 0.705063710 C12 C 0.099672390 0.522667980 0.697827240 C13 C 0.058306140 0.378971610 0.709017710 C14 C 0.082744690 0.667249170 0.554089980 C15 C 0.166088570 0.689216710 0.576317100 C16 C 0.202548770 0.668240360 0.547702420 C17 C 0.278982810 0.694114260 0.575303500 C18 C 0.046003020 0.761174000 0.552695230 C19 C -0.018531100 0.800726210 0.504210080 C20 C -0.043116930 0.887135810 0.511939430 C21 C 0.084763920 0.608338600 0.601663160 C22 C 0.052849330 0.519365820 0.594357540 C23 C 0.060896950 0.477215750 0.643276920 H1 H 0.183895180 0.785815360 0.696388630 H2 H 0.311115710 0.795495560 0.700442600 H3 H 0.090039810 0.927986200 0.656950210 H4 H 0.161423580 0.646629850 0.747095690 H5 H 0.434806780 0.786287090 0.681007870 H6 H -0.030764760 1.065263180 0.589427390 H7 H 0.119618880 0.472760580 0.779263850 H8 H 0.052697870 0.632027210 0.511816290 H9 H 0.172670270 0.633210590 0.505672890 H10 H -0.048406420 0.765700210 0.462179360 H11 H 0.022977290 0.484344720 0.552325240 H12 H 0.322342100 0.654457050 0.522789190 H13 H -0.143230880 0.933432570 0.431208780 H14 H 0.007152660 0.340931330 0.621044750 O1 O 0.460155320 0.723965470 0.601206270 O2 O -0.151347360 1.090376290 0.480923100 O3 O 0.046180430 0.312160830 0.730261760 N1 N 0.392040380 0.755124050 0.644649610 N2 N -0.043442340 1.016080910 0.558984370 N3 N 0.097202870 0.461878210 0.736549630 N4 N 0.331469920 0.684123900 0.559437420 N5 N -0.104012590 0.945081090 0.473772030 N6 N 0.036632620 0.390878080 0.651337290 #END data_T2_01866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.6197 _cell_length_b 19.321 _cell_length_c 19.5776 _cell_angle_alpha 90.0 _cell_angle_beta 156.8804 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405248570 0.750248420 0.451879630 C2 C 0.333875560 0.787145430 0.402674780 C3 C 0.344534910 0.780951450 0.488530390 C4 C 0.271227500 0.819002440 0.423241610 C5 C 0.172572360 0.869902360 0.368711900 C6 C 0.324375660 0.710295820 0.289903080 C7 C 0.327033990 0.639463290 0.280902040 C8 C 0.245731540 0.612865220 0.120741100 C9 C 0.132335250 0.544457650 -0.108862260 C10 C 0.455359830 0.807145040 0.479182900 C11 C 0.568155610 0.817764660 0.629359960 C12 C 0.597017220 0.872641220 0.628421130 C13 C 0.686938210 0.954604910 0.692679310 C14 C 0.255878780 0.828971690 0.182971030 C15 C 0.252603420 0.829978840 0.256361390 C16 C 0.179216420 0.868080330 0.190909430 C17 C 0.189766430 0.861935470 0.276588120 C18 C 0.243102860 0.753129440 0.143588580 C19 C 0.161713700 0.726593150 -0.016722000 C20 C 0.164270070 0.655798170 -0.025913030 C21 C 0.374087080 0.849978780 0.332868470 C22 C 0.402836130 0.904893910 0.331737360 C23 C 0.515556390 0.915574180 0.481768000 H1 H 0.468374340 0.716977970 0.565526990 H2 H 0.407310830 0.747874700 0.601538460 H3 H 0.389804460 0.606385440 0.393906380 H4 H 0.630919650 0.784685300 0.742359700 H5 H 0.304059290 0.800857030 0.577057770 H6 H 0.267229370 0.502912930 0.139842360 H7 H 0.774960500 0.878408470 0.873658300 H8 H 0.192749350 0.862242360 0.069322530 H9 H 0.116457830 0.901165030 0.077919530 H10 H 0.098949760 0.759676720 -0.129715610 H11 H 0.340065570 0.937975780 0.218738570 H12 H 0.067788690 0.925380320 0.151702520 H13 H 0.030959820 0.627436130 -0.285512840 H14 H 0.538689600 1.002930920 0.448301350 O1 O 0.140584600 0.886156650 0.379092410 O2 O 0.092219170 0.494828450 -0.195155740 O3 O 0.759088760 0.988021030 0.768668440 N1 N 0.258902870 0.824840620 0.475897630 N2 N 0.224442770 0.546146260 0.066926010 N3 N 0.699362880 0.897364020 0.753303620 N4 N 0.131654190 0.891905480 0.246813150 N5 N 0.097193530 0.613211010 -0.162158980 N6 N 0.572113770 0.964428990 0.524218730 #END data_T2_01867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.0973 _cell_length_b 17.0702 _cell_length_c 22.7966 _cell_angle_alpha 90.0 _cell_angle_beta 107.0959 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.324424800 1.126432480 0.802326640 C2 C 0.249727840 1.159324800 0.747038210 C3 C 0.219463210 1.125445450 0.689024480 C4 C 0.150492670 1.164675450 0.644690970 C5 C 0.040108740 1.205168110 0.556888020 C6 C 0.397445930 1.190851000 0.822818690 C7 C 0.491421430 1.183491290 0.828532680 C8 C 0.546716970 1.249244320 0.847947540 C9 C 0.665666960 1.338679010 0.877800560 C10 C 0.279008370 1.118064260 0.853790800 C11 C 0.273363030 1.049496130 0.885529500 C12 C 0.229007190 1.054024320 0.930970830 C13 C 0.164036750 1.030462490 1.008855420 C14 C 0.255570650 1.256503130 0.826693690 C15 C 0.212264280 1.230096350 0.760296470 C16 C 0.143257230 1.269404210 0.715993380 C17 C 0.112941960 1.235611510 0.657980040 C18 C 0.359982200 1.261623070 0.836076970 C19 C 0.415214500 1.327451560 0.855501750 C20 C 0.509166380 1.320180650 0.861236560 C21 C 0.241544490 1.188836300 0.867049100 C22 C 0.197156720 1.193455690 0.912498440 C23 C 0.191456560 1.124960210 0.944259910 H1 H 0.353523110 1.071461630 0.792026330 H2 H 0.248393900 1.070784090 0.678789970 H3 H 0.520351210 1.128831850 0.818293630 H4 H 0.302292120 0.994839010 0.875285210 H5 H 0.115679360 1.101137870 0.559385640 H6 H 0.688380810 1.223364850 0.853187940 H7 H 0.229122670 0.941192780 0.973154200 H8 H 0.226469800 1.311474910 0.836989850 H9 H 0.114320570 1.324057760 0.726237440 H10 H 0.386277030 1.382107020 0.865741350 H11 H 0.168218950 1.248113670 0.922733020 H12 H 0.006766920 1.306881510 0.597929200 H13 H 0.579469300 1.429108320 0.891732930 H14 H 0.120211960 1.146936960 1.011698720 O1 O -0.010480730 1.207942840 0.504731070 O2 O 0.741726260 1.368477070 0.890628040 O3 O 0.138511860 0.997861520 1.048189140 N1 N 0.105330750 1.147791470 0.583522360 N2 N 0.641025400 1.262124310 0.858332400 N3 N 0.211469980 0.998191520 0.970559530 N4 N 0.046673530 1.258599260 0.604280990 N5 N 0.582368140 1.372932350 0.879090660 N6 N 0.152812480 1.108999510 0.991317880 #END data_T2_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,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.3817 _cell_length_b 12.3937 _cell_length_c 22.4391 _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 0.373526810 0.591697420 0.119439300 C2 C 0.334602040 0.616895650 0.164489890 C3 C 0.338499680 0.609741550 0.226190990 C4 C 0.298873250 0.636296660 0.259605740 C5 C 0.244736310 0.670568340 0.333629540 C6 C 0.353458520 0.505658100 0.077670460 C7 C 0.373211950 0.404937310 0.066357050 C8 C 0.349447040 0.337913530 0.026736360 C9 C 0.324587450 0.199494020 -0.034032310 C10 C 0.379573390 0.693575100 0.081724310 C11 C 0.421280410 0.750887170 0.073839630 C12 C 0.419473510 0.841938290 0.037653410 C13 C 0.435138500 0.995263570 -0.016773760 C14 C 0.296098170 0.651686230 0.069089430 C15 C 0.292473090 0.649535680 0.137094370 C16 C 0.252803720 0.676135710 0.170465010 C17 C 0.256646350 0.669012630 0.232146570 C18 C 0.311329240 0.538298180 0.050274800 C19 C 0.287515040 0.471332200 0.010630590 C20 C 0.307220000 0.370629260 -0.000722870 C21 C 0.337444110 0.726215390 0.054328650 C22 C 0.335583970 0.817281460 0.018113450 C23 C 0.377246720 0.874654230 0.010194270 H1 H 0.406249380 0.566343930 0.140720330 H2 H 0.371038750 0.584542310 0.247345850 H3 H 0.405749060 0.379734340 0.087515350 H4 H 0.453815290 0.725679470 0.095001850 H5 H 0.313585690 0.618995460 0.353224580 H6 H 0.386692240 0.187730540 0.016624620 H7 H 0.487896740 0.916262410 0.032438580 H8 H 0.263373970 0.677038560 0.047811940 H9 H 0.220269550 0.701353030 0.149304660 H10 H 0.254978960 0.496545810 -0.010526390 H11 H 0.303045630 0.842490030 -0.003039920 H12 H 0.191110340 0.713884990 0.273581850 H13 H 0.264217370 0.282620360 -0.063019390 H14 H 0.365421530 1.011150650 -0.047205270 O1 O 0.226499660 0.680461170 0.382089830 O2 O 0.322523230 0.114028850 -0.060017390 O3 O 0.455446730 1.070912220 -0.039239950 N1 N 0.290659760 0.638005550 0.320687700 N2 N 0.359038930 0.234600140 0.005843370 N3 N 0.453706930 0.916035180 0.020620470 N4 N 0.224697960 0.689110560 0.277794220 N5 N 0.293076940 0.285704780 -0.037049850 N6 N 0.387744930 0.967140180 -0.022272790 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.1837 _cell_length_b 8.0708 _cell_length_c 17.2411 _cell_angle_alpha 90.0 _cell_angle_beta 49.2586 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368428940 1.074683640 0.792148450 C2 C 0.329739330 1.064221500 0.814208350 C3 C 0.303554160 1.193826420 0.847501070 C4 C 0.269821890 1.159006900 0.863256260 C5 C 0.210853900 1.166526200 0.900014000 C6 C 0.366361010 0.942957230 0.859346180 C7 C 0.370971240 0.970573860 0.930615470 C8 C 0.368045480 0.833739740 0.984344650 C9 C 0.365937070 0.652992760 1.091170290 C10 C 0.400019230 1.016806730 0.681519520 C11 C 0.432921760 1.106545830 0.603255800 C12 C 0.458292900 1.031856490 0.507415310 C13 C 0.508407570 0.965806640 0.338195570 C14 C 0.355017950 0.782118950 0.760917680 C15 C 0.322442470 0.905036680 0.797215540 C16 C 0.288711290 0.870023440 0.812935530 C17 C 0.262508060 0.999452030 0.846223910 C18 C 0.359064060 0.783771360 0.842353420 C19 C 0.356128150 0.646767580 0.896049610 C20 C 0.360731580 0.674184440 0.967312560 C21 C 0.392722280 0.857620840 0.664526610 C22 C 0.418078730 0.782741240 0.568690330 C23 C 0.450979110 0.872301990 0.490382910 H1 H 0.374095440 1.198330720 0.805349280 H2 H 0.309193290 1.316766850 0.860614070 H3 H 0.376607350 1.093516060 0.943734520 H4 H 0.438554340 1.229489980 0.616382160 H5 H 0.234209320 1.377792520 0.914278290 H6 H 0.376192410 0.907649050 1.089274420 H7 H 0.506615810 1.194044290 0.399931280 H8 H 0.349348840 0.658474670 0.747720470 H9 H 0.283079340 0.747084690 0.799801220 H10 H 0.350493230 0.523830540 0.882921260 H11 H 0.412440390 0.659805560 0.555569420 H12 H 0.212996130 0.915018270 0.864877720 H13 H 0.354980070 0.444873530 1.039872720 H14 H 0.485403040 0.731268230 0.350531230 O1 O 0.180309340 1.214734310 0.925015470 O2 O 0.366799420 0.597228860 1.154852080 O3 O 0.538098380 0.973398590 0.249445490 N1 N 0.238243290 1.256938820 0.895565860 N2 N 0.371046630 0.817176710 1.059265510 N3 N 0.493048440 1.085044420 0.414475410 N4 N 0.226818520 1.007701330 0.868959890 N5 N 0.359621610 0.567939190 1.032660100 N6 N 0.481623470 0.835806790 0.387869660 #END data_T2_01870 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 18.4128 _cell_length_b 12.4761 _cell_length_c 31.6223 _cell_angle_alpha 90.0 _cell_angle_beta 22.9643 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.998541290 0.130444800 0.159028260 C2 C 0.996257290 0.046453910 0.125016020 C3 C 1.092289400 -0.050430370 0.073689130 C4 C 1.071903980 -0.116153660 0.049381670 C5 C 1.085142620 -0.251054410 -0.007300910 C6 C 1.062329530 0.235151070 0.104250730 C7 C 1.213952100 0.296966930 0.035444420 C8 C 1.249151370 0.389982980 -0.006333990 C9 C 1.364953850 0.548040970 -0.095244610 C10 C 0.795339680 0.147661220 0.280730770 C11 C 0.722452530 0.135868850 0.360319550 C12 C 0.533087910 0.155249290 0.466971230 C13 C 0.234435690 0.177400030 0.652001940 C14 C 0.791365880 0.185917660 0.207135630 C15 C 0.883532760 0.076636890 0.151191430 C16 C 0.862992870 0.010965600 0.126933270 C17 C 0.958917330 -0.085900570 0.075617960 C18 C 0.949604520 0.265334270 0.130426140 C19 C 0.984653220 0.358363360 0.088689050 C20 C 1.136164950 0.420236260 0.019902050 C21 C 0.682614380 0.177844340 0.306906340 C22 C 0.493155210 0.197265120 0.413563700 C23 C 0.420101410 0.185502350 0.493207550 H1 H 1.086102000 0.106997790 0.138694410 H2 H 1.179331420 -0.073740020 0.053485130 H3 H 1.301003260 0.273653300 0.015233430 H4 H 0.809514800 0.112550890 0.340100160 H5 H 1.232922440 -0.260348000 -0.029259600 H6 H 1.489078400 0.471231230 -0.109763080 H7 H 0.454096920 0.131885080 0.574332110 H8 H 0.703810680 0.209359440 0.227464870 H9 H 0.775918740 0.034276400 0.147160080 H10 H 0.897588120 0.381670290 0.108908970 H11 H 0.406101320 0.220568330 0.433775160 H12 H 0.905215310 -0.172601790 0.046836140 H13 H 1.161369390 0.558979370 -0.033665830 H14 H 0.126390370 0.219633650 0.650427650 O1 O 1.123650430 -0.333904520 -0.045846910 O2 O 1.460080240 0.626982790 -0.151572150 O3 O 0.100700960 0.181260820 0.746939660 N1 N 1.146049370 -0.215895150 -0.000429950 N2 N 1.385670170 0.468405880 -0.075744300 N3 N 0.417580570 0.151020740 0.564141160 N4 N 0.969555060 -0.168637370 0.040553340 N5 N 1.209176640 0.515663410 -0.034761640 N6 N 0.241086400 0.198278190 0.605124170 #END data_T2_01871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5796 _cell_length_b 11.9983 _cell_length_c 39.9854 _cell_angle_alpha 90.0 _cell_angle_beta 33.2128 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.705706070 0.887943380 0.679211460 C2 C 0.835331610 0.798011210 0.630127220 C3 C 0.766198270 0.691259670 0.638804100 C4 C 0.908716050 0.621479110 0.588118720 C5 C 1.079359480 0.476534740 0.520491820 C6 C 0.832001390 0.921434760 0.679615130 C7 C 0.760078260 0.918474850 0.729913100 C8 C 0.899799730 0.952521080 0.720857900 C9 C 1.065265610 0.999204000 0.730062360 C10 C 0.707274650 0.989408800 0.655669270 C11 C 0.530479220 1.043575000 0.685820890 C12 C 0.565302550 1.134753490 0.656612560 C13 C 0.537170740 1.286874800 0.628620790 C14 C 1.082253860 0.953770790 0.573599970 C15 C 1.040211510 0.833828180 0.572663930 C16 C 1.182951450 0.764115880 0.521916070 C17 C 1.114072250 0.657379330 0.530521830 C18 C 1.036882750 0.957251840 0.622151480 C19 C 1.176835880 0.991331630 0.613023790 C20 C 1.105156600 0.988421220 0.663260920 C21 C 0.912156060 1.025225940 0.598205550 C22 C 0.947234610 1.116431370 0.568932280 C23 C 0.770658260 1.170653690 0.599015810 H1 H 0.546569010 0.860119200 0.723845010 H2 H 0.607958980 0.663607220 0.683183650 H3 H 0.601844660 0.890814220 0.774291660 H4 H 0.372252250 1.015904890 0.730198410 H5 H 0.765885030 0.462018210 0.612968580 H6 H 0.752974360 0.940534100 0.804832330 H7 H 0.269513290 1.203871960 0.711956120 H8 H 1.241394940 0.981587670 0.528965080 H9 H 1.341173370 0.791786290 0.477536680 H10 H 1.335063400 1.018994020 0.568643440 H11 H 1.105469080 1.144084680 0.524550960 H12 H 1.361502190 0.566143220 0.445914020 H13 H 1.348590520 1.044661660 0.637778170 H14 H 0.865130860 1.307998560 0.544902050 O1 O 1.116892160 0.386579180 0.499049390 O2 O 1.099926370 1.015090950 0.751051260 O3 O 0.464934470 1.360956590 0.629061220 N1 N 0.892327550 0.512333770 0.580692100 N2 N 0.880261680 0.959915570 0.760156690 N3 N 0.428040920 1.206257850 0.673290730 N4 N 1.213110380 0.568412860 0.490721140 N5 N 1.201045160 1.015994020 0.670185610 N6 N 0.748824470 1.262336490 0.583319550 #END data_T2_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 _cell_length_a 12.4767 _cell_length_b 37.7713 _cell_length_c 9.9289 _cell_angle_alpha 90.0 _cell_angle_beta 132.5399 _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 0.483215420 1.103981270 0.302167830 C2 C 0.582170390 1.086120000 0.282679420 C3 C 0.564341770 1.086979310 0.128372180 C4 C 0.666603400 1.068977250 0.137937430 C5 C 0.802893210 1.043980300 0.084025280 C6 C 0.432300650 1.074663750 0.354174550 C7 C 0.288419450 1.065883670 0.259983210 C8 C 0.264605620 1.038243110 0.329692620 C9 C 0.168223210 0.995462970 0.386789100 C10 C 0.581296110 1.128221480 0.469078060 C11 C 0.562730810 1.164477040 0.471485480 C12 C 0.664268680 1.181883250 0.637810520 C13 C 0.799239250 1.222241140 0.873217630 C14 C 0.696877330 1.070431340 0.593779070 C15 C 0.698424010 1.067865480 0.441345570 C16 C 0.800817210 1.049847160 0.451120060 C17 C 0.783127350 1.050680310 0.296972460 C18 C 0.548554930 1.056409070 0.512841580 C19 C 0.524897500 1.028751120 0.582734330 C20 C 0.381129580 1.019946030 0.488727770 C21 C 0.697550640 1.109966830 0.627745300 C22 C 0.799207310 1.127344640 0.794234710 C23 C 0.780792410 1.163586370 0.796845290 H1 H 0.392917060 1.118159750 0.178921730 H2 H 0.474562890 1.101080720 0.005843580 H3 H 0.198640190 1.079983180 0.137446500 H4 H 0.472950670 1.178574260 0.348939160 H5 H 0.615925660 1.074167800 -0.115853060 H6 H 0.034883950 1.029752570 0.161338620 H7 H 0.612593160 1.237366040 0.606644550 H8 H 0.787177370 1.056251680 0.717018580 H9 H 0.890606140 1.035752310 0.573669460 H10 H 0.614685990 1.014654390 0.705275770 H11 H 0.888994620 1.113245550 0.916766950 H12 H 0.953892750 1.021099110 0.345413280 H13 H 0.372850500 0.976684240 0.622607390 H14 H 0.950558660 1.184297170 1.067912100 O1 O 0.845983080 1.035228310 0.010341320 O2 O 0.082823770 0.976894750 0.374427020 O3 O 0.841615180 1.249581180 0.959298530 N1 N 0.681313580 1.064484380 0.012106920 N2 N 0.137815380 1.022935580 0.271373380 N3 N 0.678167110 1.217131160 0.687915850 N4 N 0.863333370 1.035903110 0.260532490 N5 N 0.319835150 0.994354120 0.519798380 N6 N 0.860187280 1.188549760 0.936341280 #END data_T2_01873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0902 _cell_length_b 27.6162 _cell_length_c 14.7047 _cell_angle_alpha 90.0 _cell_angle_beta 55.0694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.825785920 0.336516330 0.113792210 C2 C 0.773477930 0.387091800 0.114829980 C3 C 0.702249050 0.399678700 0.070298360 C4 C 0.663341820 0.447848460 0.079738380 C5 C 0.577443130 0.521220260 0.073574710 C6 C 0.977759190 0.341870060 0.057292600 C7 C 1.078347830 0.316427530 -0.035643530 C8 C 1.211291850 0.326556300 -0.074607810 C9 C 1.442539240 0.329717500 -0.170090310 C10 C 0.765438130 0.323867980 0.234952840 C11 C 0.687452780 0.283299500 0.291412890 C12 C 0.641770470 0.278300970 0.401881780 C13 C 0.543340630 0.253545060 0.582193240 C14 C 0.883300310 0.399810620 0.209844420 C15 C 0.804771620 0.421530200 0.167092190 C16 C 0.765904450 0.469731100 0.176606560 C17 C 0.694708160 0.482366940 0.132122130 C18 C 1.009053210 0.376308720 0.109554980 C19 C 1.142003740 0.386480740 0.070665770 C20 C 1.242658600 0.361074910 -0.022224250 C21 C 0.796731960 0.358306670 0.287215410 C22 C 0.751108640 0.353352310 0.397721410 C23 C 0.673136720 0.312819350 0.454265480 H1 H 0.801477780 0.309767750 0.073196370 H2 H 0.678073500 0.373078690 0.029946010 H3 H 1.054173200 0.289830210 -0.076001380 H4 H 0.663279720 0.256705250 0.251048300 H5 H 0.555368240 0.458227860 0.005066110 H6 H 1.347364820 0.282902970 -0.218002650 H7 H 0.524130410 0.213175810 0.470709830 H8 H 0.907606450 0.426561670 0.250437150 H9 H 0.790065070 0.496325480 0.216979320 H10 H 1.166165330 0.413077760 0.111033070 H11 H 0.775272490 0.379952320 0.438081850 H12 H 0.646343530 0.558345670 0.157000180 H13 H 1.438341020 0.383020000 -0.066067550 H14 H 0.615108260 0.313293140 0.622643330 O1 O 0.521346000 0.552207450 0.055707230 O2 O 1.561580010 0.321925670 -0.237270370 O3 O 0.480304080 0.230347500 0.667308790 N1 N 0.592741690 0.472269670 0.045349560 N2 N 1.333565090 0.308278340 -0.163315500 N3 N 0.563563140 0.243049070 0.480882520 N4 N 0.641738410 0.526190300 0.127177250 N5 N 1.382562010 0.362199190 -0.081488300 N6 N 0.612559780 0.296969940 0.562710100 #END data_T2_01874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.6712 _cell_length_b 19.6657 _cell_length_c 22.3626 _cell_angle_alpha 90.0 _cell_angle_beta 44.7058 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.987969790 0.409896030 0.715335930 C2 C 0.901729870 0.362429160 0.686326740 C3 C 1.018742870 0.302734060 0.639904720 C4 C 0.910517540 0.266518110 0.619667430 C5 C 0.809143840 0.189430290 0.570866790 C6 C 1.017571670 0.480147920 0.679634620 C7 C 1.232029220 0.519458800 0.627572570 C8 C 1.221254210 0.582272620 0.601703830 C9 C 1.299715610 0.687946540 0.542521810 C10 C 0.770521100 0.415687200 0.811935990 C11 C 0.777222260 0.400770040 0.871118880 C12 C 0.558638850 0.409336800 0.956520790 C13 C 0.253567140 0.414889100 1.102698700 C14 C 0.587194510 0.451687560 0.761952120 C15 C 0.683667540 0.385168070 0.711690770 C16 C 0.575175080 0.348987870 0.691498420 C17 C 0.691948160 0.289309830 0.645090470 C18 C 0.799508150 0.502886990 0.704998670 C19 C 0.788456760 0.565712980 0.679166750 C20 C 1.002684810 0.605064480 0.627126660 C21 C 0.552457200 0.438426210 0.837300170 C22 C 0.333652570 0.447024080 0.922712650 C23 C 0.340069880 0.432128490 0.981943830 H1 H 1.157349600 0.392232280 0.695632700 H2 H 1.187141410 0.285172500 0.620324800 H3 H 1.400433950 0.501895190 0.607987030 H4 H 0.945634750 0.383204260 0.851526630 H5 H 1.124289440 0.176772050 0.548176880 H6 H 1.573401270 0.633167710 0.522234360 H7 H 0.615650550 0.383169130 1.035068100 H8 H 0.417817520 0.469348350 0.781651520 H9 H 0.406750640 0.366548780 0.711096070 H10 H 0.620038440 0.583271920 0.698758860 H11 H 0.165242100 0.464581230 0.942298040 H12 H 0.490349160 0.242877310 0.621913830 H13 H 0.939459880 0.699274080 0.595972590 H14 H -0.018288800 0.449275870 1.108805020 O1 O 0.813511990 0.140566620 0.536897990 O2 O 1.403381040 0.740015450 0.502832840 O3 O 0.145435170 0.411650780 1.176403850 N1 N 0.976742240 0.206300680 0.575122580 N2 N 1.396845560 0.633202630 0.550846210 N3 N 0.501004790 0.399379210 1.030539530 N4 N 0.635319280 0.241903190 0.614835430 N5 N 1.055423030 0.668805040 0.590558570 N6 N 0.159581540 0.434981540 1.070252180 #END data_T2_01875 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 15.9515 _cell_length_b 20.8255 _cell_length_c 17.0271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421496230 0.688807930 0.919623680 C2 C 0.364673220 0.672480080 0.850066010 C3 C 0.279813560 0.657327810 0.854258240 C4 C 0.238985490 0.643878850 0.783958780 C5 C 0.144407710 0.618299090 0.686735320 C6 C 0.494437770 0.641198810 0.916339340 C7 C 0.518711820 0.599729030 0.976268180 C8 C 0.587046600 0.559963470 0.961718880 C9 C 0.693934350 0.485824820 0.967387710 C10 C 0.458969750 0.754838000 0.901840310 C11 C 0.453391050 0.808927030 0.949562000 C12 C 0.491858830 0.864743900 0.922799820 C13 C 0.543620120 0.967012010 0.905926220 C14 C 0.499864870 0.691855410 0.787099930 C15 C 0.407313800 0.674138290 0.777959780 C16 C 0.366550000 0.660700760 0.707584450 C17 C 0.281725160 0.645540930 0.711684890 C18 C 0.537078600 0.642856910 0.844232630 C19 C 0.605449010 0.603101980 0.829592770 C20 C 0.629786400 0.561625340 0.889444840 C21 C 0.501610570 0.756496210 0.829733520 C22 C 0.540127860 0.812299840 0.802887460 C23 C 0.534598430 0.866406040 0.850526110 H1 H 0.388373300 0.687518840 0.975630540 H2 H 0.246884230 0.656053920 0.909947960 H3 H 0.485778650 0.598451370 1.031955770 H4 H 0.420453580 0.807644810 1.005247270 H5 H 0.109151210 0.621976740 0.805627060 H6 H 0.612249360 0.500701140 1.062567950 H7 H 0.474618250 0.941225070 1.006290080 H8 H 0.532983430 0.693142290 0.731090720 H9 H 0.399483500 0.661988110 0.651897370 H10 H 0.638378790 0.604385620 0.773903610 H11 H 0.573053780 0.813578820 0.747196070 H12 H 0.233113610 0.626797320 0.596003150 H13 H 0.736213370 0.505522400 0.852944760 H14 H 0.598582310 0.946045260 0.796666820 O1 O 0.080377600 0.603714350 0.653001250 O2 O 0.741169880 0.444432600 0.990479350 O3 O 0.560390830 1.023031840 0.916557330 N1 N 0.156462010 0.627356640 0.767121870 N2 N 0.627045560 0.513910480 1.007456590 N3 N 0.498330470 0.925962430 0.954826910 N4 N 0.223224830 0.629953000 0.654224270 N5 N 0.693808130 0.516506480 0.894558760 N6 N 0.565093060 0.928558630 0.841928980 #END data_T2_01876 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 24.4537 _cell_length_b 24.4537 _cell_length_c 16.1316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785365820 0.206084960 0.094091190 C2 C 0.838553060 0.195201170 0.046984820 C3 C 0.885163250 0.170373230 0.079151920 C4 C 0.929541260 0.164152930 0.026022060 C5 C 1.012428140 0.144557880 -0.034790260 C6 C 0.774783020 0.267566130 0.087119130 C7 C 0.767766440 0.303604400 0.153042800 C8 C 0.758499840 0.358261350 0.133674570 C9 C 0.742377480 0.451011810 0.135170260 C10 C 0.740024150 0.178121320 0.044385240 C11 C 0.703796120 0.138934710 0.074367020 C12 C 0.665314790 0.118345400 0.019047240 C13 C 0.595276330 0.072219970 -0.045810450 C14 C 0.781369800 0.239191490 -0.057670720 C15 C 0.836378710 0.213214470 -0.035588980 C16 C 0.880740490 0.207014650 -0.088814200 C17 C 0.927361870 0.182208070 -0.056743720 C18 C 0.772608730 0.285579620 0.004544840 C19 C 0.763343740 0.340246180 -0.014925120 C20 C 0.756320530 0.376316680 0.050908670 C21 C 0.737849850 0.196134730 -0.038189170 C22 C 0.699373440 0.175576390 -0.093599880 C23 C 0.663135370 0.136400490 -0.063718380 H1 H 0.787056590 0.192093120 0.158229630 H2 H 0.886837730 0.156457880 0.142922890 H3 H 0.769445140 0.289690020 0.216814000 H4 H 0.705479690 0.125021610 0.138138650 H5 H 0.996232650 0.124971060 0.089715140 H6 H 0.748994990 0.405529190 0.245314210 H7 H 0.614336680 0.058739870 0.079622720 H8 H 0.779682800 0.253183070 -0.121809530 H9 H 0.879056770 0.220922770 -0.152588260 H10 H 0.761664160 0.354155260 -0.078698920 H11 H 0.697698540 0.189487020 -0.157373270 H12 H 0.989911690 0.177338420 -0.150339450 H13 H 0.742672730 0.457896730 0.005259650 H14 H 0.608014930 0.111108150 -0.160431580 O1 O 1.058802720 0.128751410 -0.045519960 O2 O 0.734065840 0.497244580 0.158848730 O3 O 0.557206800 0.041755770 -0.058778210 N1 N 0.981219850 0.141668120 0.037464880 N2 N 0.749965080 0.404099710 0.183010220 N3 N 0.623997340 0.079732320 0.028032710 N4 N 0.977815430 0.169871680 -0.091821940 N5 N 0.746561000 0.432303420 0.053723390 N6 N 0.620593200 0.107935920 -0.101254300 #END data_T2_01877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.495 _cell_length_b 25.6585 _cell_length_c 15.4418 _cell_angle_alpha 90.0 _cell_angle_beta 41.5166 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301025430 0.824608200 0.244016950 C2 C 0.344353940 0.871688530 0.155933990 C3 C 0.451130090 0.875925640 0.024805990 C4 C 0.474332950 0.922170250 -0.038562110 C5 C 0.553659300 0.989185800 -0.185099330 C6 C 0.269463440 0.845059110 0.360773840 C7 C 0.313265070 0.826904420 0.401919510 C8 C 0.273468100 0.850748860 0.510870520 C9 C 0.236516690 0.876418340 0.682356280 C10 C 0.187539020 0.808174080 0.297814490 C11 C 0.162473020 0.759011700 0.285974390 C12 C 0.053797360 0.751842390 0.341915820 C13 C -0.110273320 0.720274400 0.415560990 C14 C 0.152291440 0.899334150 0.364617360 C15 C 0.263427470 0.912346930 0.221552990 C16 C 0.286515060 0.958630320 0.158283490 C17 C 0.393218340 0.962923190 0.027209370 C18 C 0.188536560 0.885717830 0.426393230 C19 C 0.148648460 0.909610020 0.535398160 C20 C 0.192353480 0.891501940 0.576642220 C21 C 0.106612040 0.848832790 0.363433850 C22 C -0.002142630 0.841716870 0.419452490 C23 C -0.027317130 0.792595200 0.407687200 H1 H 0.363887330 0.793028200 0.193044550 H2 H 0.513621820 0.844521250 -0.025868880 H3 H 0.375763590 0.795502800 0.351238860 H4 H 0.224979490 0.727613270 0.235287350 H5 H 0.643659500 0.919335640 -0.239126260 H6 H 0.353305710 0.816093070 0.555039230 H7 H 0.035837230 0.673150320 0.310759500 H8 H 0.089435270 0.930916430 0.415583080 H9 H 0.224006830 0.990027760 0.208964010 H10 H 0.086146880 0.941010180 0.586073090 H11 H -0.064636570 0.873120200 0.470121690 H12 H 0.408394210 1.037535890 -0.048362260 H13 H 0.118038380 0.934292610 0.745805690 H14 H -0.199429150 0.791350310 0.501526120 O1 O 0.619862800 1.014941410 -0.284182620 O2 O 0.238491680 0.879334890 0.758910410 O3 O -0.178474390 0.691591780 0.438050030 N1 N 0.570028840 0.939077360 -0.166160510 N2 N 0.298448430 0.842510840 0.576679620 N3 N 0.001481880 0.708800360 0.348220450 N4 N 0.443321250 1.002736670 -0.063420130 N5 N 0.171741350 0.906170410 0.679419630 N6 N -0.125225460 0.772459930 0.450960480 #END data_T2_01878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.4243 _cell_length_b 18.3483 _cell_length_c 16.1176 _cell_angle_alpha 90.0 _cell_angle_beta 25.5171 _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 0.055125670 0.898354640 0.444996590 C2 C -0.154442010 0.943422960 0.551641730 C3 C -0.167541310 0.965262690 0.478175130 C4 C -0.374532620 1.006174390 0.598581760 C5 C -0.671887550 1.073370400 0.736148340 C6 C 0.154324740 0.943424320 0.448720060 C7 C 0.400915690 0.965275290 0.288686010 C8 C 0.453668710 1.006190310 0.322512740 C9 C 0.635678520 1.073381340 0.300295420 C10 C -0.070408200 0.831395220 0.570525070 C11 C -0.012853200 0.759048640 0.512933730 C12 C -0.149194510 0.705744260 0.649230540 C13 C -0.316185910 0.599045340 0.816134840 C14 C -0.289821630 0.932263310 0.789941790 C15 C -0.342128030 0.961872600 0.739326770 C16 C -0.549319970 1.002791820 0.859951530 C17 C -0.562655100 1.024666900 0.786703170 C18 C -0.033362380 0.961874200 0.636406210 C19 C 0.019132740 1.002804890 0.670466480 C20 C 0.265546190 1.024683060 0.510634360 C21 C -0.258095700 0.849845020 0.758211470 C22 C -0.394633640 0.796578120 0.894711900 C23 C -0.337316570 0.724236680 0.837351570 H1 H 0.200906510 0.884025730 0.299213810 H2 H -0.022593940 0.951006090 0.333229020 H3 H 0.545860170 0.951023690 0.143738760 H4 H 0.132088720 0.744802960 0.367984760 H5 H -0.352215190 1.033195020 0.453306740 H6 H 0.844869050 1.033198420 0.054283540 H7 H -0.026597440 0.598951780 0.526543000 H8 H -0.435608490 0.946595710 0.935725110 H9 H -0.694276680 1.017033020 1.004907220 H10 H -0.125826720 1.017051000 0.815421020 H11 H -0.539595000 0.810830210 1.039664660 H12 H -0.897847360 1.086831060 0.998935700 H13 H 0.299238880 1.086833370 0.599912480 H14 H -0.572226240 0.652587850 1.072171110 O1 O -0.784153500 1.105372010 0.760174040 O2 O 0.788142040 1.105368840 0.236085330 O3 O -0.356490980 0.535016790 0.856372120 N1 N -0.445301430 1.036211930 0.572175320 N2 N 0.674427680 1.036224170 0.198933240 N3 N -0.140671270 0.630038420 0.640657360 N4 N -0.739163840 1.065098660 0.866036090 N5 N 0.380565030 1.065111380 0.492793990 N6 N -0.434534550 0.658925460 0.934518600 #END data_T2_01879 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 16.2653 _cell_length_b 13.6115 _cell_length_c 23.8417 _cell_angle_alpha 90.0 _cell_angle_beta 124.9325 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129650900 0.248021530 0.536111130 C2 C 0.151249570 0.215015830 0.604677370 C3 C 0.082324330 0.173530460 0.614638640 C4 C 0.116878130 0.148325260 0.681280510 C5 C 0.135465600 0.094714950 0.779533910 C6 C 0.159795000 0.356321460 0.544821450 C7 C 0.098052190 0.433687420 0.504445970 C8 C 0.139795400 0.527355540 0.520736470 C9 C 0.171653390 0.693120720 0.526058910 C10 C 0.203825160 0.192525530 0.527782650 C11 C 0.179102900 0.132133630 0.473094710 C12 C 0.257873770 0.088004480 0.475072160 C13 C 0.358069600 -0.000551930 0.453980920 C14 C 0.313776000 0.276988630 0.636939520 C15 C 0.251432280 0.230776870 0.659538110 C16 C 0.286109250 0.205590450 0.726232820 C17 C 0.217293740 0.164122880 0.736268800 C18 C 0.259978310 0.372082730 0.599682590 C19 C 0.301839210 0.465747650 0.616041410 C20 C 0.240211150 0.543153470 0.575724920 C21 C 0.304008580 0.208286640 0.582643820 C22 C 0.382888740 0.164193920 0.584689510 C23 C 0.358289190 0.103802030 0.530060320 H1 H 0.051833830 0.235778820 0.493499930 H2 H 0.004955750 0.161351930 0.572265800 H3 H 0.020681290 0.421510290 0.462076410 H4 H 0.101729180 0.119958500 0.430728840 H5 H -0.002869120 0.085981710 0.683480160 H6 H 0.030263880 0.633821940 0.451418770 H7 H 0.200923620 -0.001246680 0.385442400 H8 H 0.391591350 0.289230480 0.679553790 H9 H 0.363484480 0.217756320 0.768599130 H10 H 0.379212160 0.477914940 0.658410920 H11 H 0.460259030 0.176363650 0.627062610 H12 H 0.288377150 0.131801340 0.842968830 H13 H 0.321510850 0.679642030 0.610906470 H14 H 0.492170220 0.044574700 0.544930460 O1 O 0.118003960 0.060747360 0.818609520 O2 O 0.161525680 0.780297340 0.513807220 O3 O 0.385674160 -0.053831240 0.427156550 N1 N 0.069430680 0.106472120 0.708855910 N2 N 0.100418730 0.618916170 0.491795140 N3 N 0.260051810 0.024909930 0.430071740 N4 N 0.226287960 0.131149230 0.794752020 N5 N 0.257275870 0.643593510 0.577691560 N6 N 0.416909190 0.049587010 0.515968200 #END data_T2_01880 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 45.4933 _cell_length_b 21.8292 _cell_length_c 13.487 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.599364600 0.792778120 0.590058710 C2 C 0.575808840 0.743660820 0.574875000 C3 C 0.569459140 0.713967340 0.486104480 C4 C 0.547119750 0.670457060 0.487633690 C5 C 0.512865610 0.596192810 0.451023010 C6 C 0.583469370 0.848718140 0.632387060 C7 C 0.583558890 0.907383960 0.591979730 C8 C 0.567662910 0.952252030 0.641890360 C9 C 0.545304490 1.041090730 0.694573690 C10 C 0.619370710 0.769146730 0.672804760 C11 C 0.649645330 0.760881720 0.666368980 C12 C 0.663941140 0.738798000 0.750255070 C13 C 0.697303940 0.704067780 0.865641370 C14 C 0.570925180 0.768204850 0.750746890 C15 C 0.560334970 0.730290530 0.662305690 C16 C 0.537983170 0.686770290 0.663950030 C17 C 0.531609910 0.657055650 0.575267640 C18 C 0.567995380 0.835347800 0.719818260 C19 C 0.552082560 0.880186530 0.769827060 C20 C 0.552152980 0.938850710 0.729524410 C21 C 0.603896710 0.755776310 0.760236050 C22 C 0.618169150 0.733684580 0.844215300 C23 C 0.648431360 0.725396610 0.837888860 H1 H 0.611383100 0.803162440 0.522145700 H2 H 0.581412530 0.724291700 0.418585940 H3 H 0.595510350 0.917707480 0.524456990 H4 H 0.661594540 0.771204480 0.598841300 H5 H 0.541466060 0.631200020 0.342473950 H6 H 0.571166490 1.038506390 0.565450730 H7 H 0.710318160 0.729950440 0.722051190 H8 H 0.558905230 0.757818590 0.818656210 H9 H 0.526035270 0.676442320 0.731478150 H10 H 0.540132780 0.869857760 0.837351050 H11 H 0.606217090 0.723355360 0.911734650 H12 H 0.496481120 0.592330430 0.596648100 H13 H 0.526181980 0.999637520 0.819626270 H14 H 0.665333280 0.691082100 0.976226230 O1 O 0.498231920 0.558881860 0.406608330 O2 O 0.537244400 1.093853250 0.699480250 O3 O 0.720009650 0.688578720 0.905159000 N1 N 0.535365760 0.633132510 0.414097470 N2 N 0.563143600 1.014119210 0.622659110 N3 N 0.693304670 0.725520230 0.769149880 N4 N 0.511138160 0.612198430 0.550988780 N5 N 0.538915820 0.993185090 0.759550130 N6 N 0.669076930 0.704585970 0.906041110 #END data_T2_01881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8192 _cell_length_b 9.8873 _cell_length_c 61.8441 _cell_angle_alpha 90.0 _cell_angle_beta 15.1754 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.807100340 0.081048260 0.493041620 C2 C 1.099509930 0.120057460 0.428102920 C3 C 1.119039750 0.200270960 0.441417500 C4 C 1.407563600 0.224134960 0.374025590 C5 C 1.822641730 0.292808690 0.284876430 C6 C 0.847024320 0.128063460 0.459169520 C7 C 0.654220020 0.215028310 0.498607820 C8 C 0.730350490 0.245629810 0.457348250 C9 C 0.753426970 0.326720280 0.416433830 C10 C 0.801994570 -0.073583900 0.493669850 C11 C 0.571388320 -0.156172810 0.562109420 C12 C 0.609719370 -0.295164010 0.549856840 C13 C 0.563043380 -0.527071950 0.562476000 C14 C 1.285626640 -0.019252990 0.349461880 C15 C 1.359876230 0.065483270 0.349981110 C16 C 1.648659950 0.089259970 0.282507250 C17 C 1.668535280 0.169433850 0.295722170 C18 C 1.107392450 0.073489130 0.381047170 C19 C 1.183846150 0.104016260 0.339695840 C20 C 0.991322840 0.190928940 0.379044580 C21 C 1.062362900 -0.128158430 0.415547470 C22 C 1.101011390 -0.267184070 0.403198320 C23 C 0.870690370 -0.349865090 0.471553630 H1 H 0.604868570 0.123441330 0.553721010 H2 H 0.917944120 0.242405360 0.501755200 H3 H 0.453136940 0.257171370 0.558942670 H4 H 0.370319410 -0.114019400 0.622441030 H5 H 1.378583240 0.350002730 0.409956540 H6 H 0.399697430 0.381037510 0.530401510 H7 H 0.225445950 -0.400596450 0.664095460 H8 H 1.487870450 -0.061640120 0.288780110 H9 H 1.849731780 0.047098380 0.222176480 H10 H 1.384930230 0.061863190 0.279362270 H11 H 1.302109310 -0.309326770 0.342861490 H12 H 2.135508210 0.191347470 0.182844470 H13 H 1.156618630 0.222380260 0.303290140 H14 H 0.982368420 -0.559251720 0.436983610 O1 O 1.979803110 0.345836110 0.257266180 O2 O 0.694082110 0.386584890 0.415466970 O3 O 0.465234510 -0.640036050 0.591062190 N1 N 1.507284380 0.297892080 0.365629240 N2 N 0.591672370 0.326937110 0.478286430 N3 N 0.428637060 -0.404186330 0.603346560 N4 N 1.914942980 0.212444470 0.243313020 N5 N 0.999332170 0.241490250 0.355969910 N6 N 0.836297110 -0.489633640 0.481030010 #END data_T2_01882 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 23.7056 _cell_length_b 35.4236 _cell_length_c 7.2779 _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 0.155736530 0.586416090 0.677274330 C2 C 0.209543590 0.603516840 0.596455230 C3 C 0.254798270 0.617886380 0.696203210 C4 C 0.300062800 0.632262830 0.596680290 C5 C 0.383597660 0.658801650 0.500001090 C6 C 0.106696950 0.609044750 0.596455280 C7 C 0.065454710 0.628068860 0.696203720 C8 C 0.024200970 0.647096610 0.596677940 C9 C -0.051937210 0.682213880 0.499998090 C10 C 0.150970610 0.546681420 0.596455860 C11 C 0.146979140 0.513267130 0.696203680 C12 C 0.142990280 0.479844120 0.596679060 C13 C 0.135631180 0.418158820 0.500000670 C14 C 0.155736810 0.586416070 0.322725260 C15 C 0.209543640 0.603516760 0.403544730 C16 C 0.254798530 0.617886290 0.303797570 C17 C 0.300062900 0.632262740 0.403321310 C18 C 0.106697010 0.609044740 0.403543540 C19 C 0.065455080 0.628068800 0.303793930 C20 C 0.024201020 0.647096630 0.403318550 C21 C 0.150970720 0.546681360 0.403543980 C22 C 0.146979400 0.513267130 0.303796100 C23 C 0.142990370 0.479844010 0.403320490 H1 H 0.155737950 0.586417000 0.827116210 H2 H 0.254797480 0.617882290 0.845189650 H3 H 0.065456250 0.628067330 0.845190160 H4 H 0.146983200 0.513268640 0.845190250 H5 H 0.364343690 0.652684490 0.780411050 H6 H -0.034392750 0.674115090 0.780408450 H7 H 0.137339670 0.432376190 0.780410410 H8 H 0.155738350 0.586416870 0.172883370 H9 H 0.254798230 0.617882170 0.154811130 H10 H 0.065457020 0.628067190 0.154807500 H11 H 0.146983570 0.513268600 0.154809520 H12 H 0.364344030 0.652684340 0.219590930 H13 H -0.034393440 0.674114390 0.219588060 H14 H 0.137338780 0.432376120 0.219589870 O1 O 0.429728400 0.673457190 0.500001110 O2 O -0.093989220 0.701600950 0.499997430 O3 O 0.131577210 0.384093720 0.500000490 N1 N 0.350864280 0.648398470 0.651021960 N2 N -0.022103560 0.668448930 0.651019290 N3 N 0.138513800 0.442332110 0.651021380 N4 N 0.350864420 0.648398320 0.348979710 N5 N -0.022103260 0.668449020 0.348976890 N6 N 0.138514150 0.442332080 0.348978700 #END data_T2_01883 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 15.0359 _cell_length_b 12.5973 _cell_length_c 20.0691 _cell_angle_alpha 90.0 _cell_angle_beta 75.4839 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693542530 0.031101070 0.156644170 C2 C 0.725149740 0.139651240 0.125381220 C3 C 0.676664650 0.205468950 0.091291230 C4 C 0.717357220 0.301576930 0.066478810 C5 C 0.753533480 0.465726700 0.016618920 C6 C 0.769252560 -0.047437900 0.123346200 C7 C 0.757864040 -0.138967890 0.087534880 C8 C 0.835659700 -0.200245590 0.061008840 C9 C 0.940303950 -0.326557870 0.007996470 C10 C 0.694720690 0.037926740 0.232518780 C11 C 0.620653550 0.018217990 0.288503790 C12 C 0.635753020 0.028787880 0.353795200 C13 C 0.624684820 0.035083030 0.470240000 C14 C 0.852205350 0.084964160 0.173174720 C15 C 0.811478320 0.168958050 0.134375610 C16 C 0.852268480 0.265083160 0.109586920 C17 C 0.803886470 0.330951960 0.075494130 C18 C 0.855581760 -0.018130890 0.132340550 C19 C 0.933469700 -0.079352860 0.105830700 C20 C 0.922189280 -0.170870630 0.070023970 C21 C 0.781049880 0.067233880 0.241513210 C22 C 0.796258320 0.077832510 0.306799390 C23 C 0.722282070 0.058162800 0.362810550 H1 H 0.626487640 0.008339780 0.149656190 H2 H 0.609988790 0.182834020 0.084352290 H3 H 0.691189680 -0.161598810 0.080591170 H4 H 0.553980980 -0.004408610 0.281554370 H5 H 0.629681840 0.388677570 0.016076650 H6 H 0.800668680 -0.336666430 0.008189070 H7 H 0.511717660 -0.005559800 0.431365650 H8 H 0.919260700 0.107730690 0.180159360 H9 H 0.918937150 0.287716770 0.116540720 H10 H 1.000139840 -0.056715360 0.112779790 H11 H 0.862930540 0.100473810 0.313742770 H12 H 0.880652120 0.473877270 0.042224580 H13 H 1.051638980 -0.251468560 0.034338080 H14 H 0.762688660 0.079637690 0.457513580 O1 O 0.749619020 0.548264830 -0.013404450 O2 O 0.974196820 -0.404432900 -0.023756920 O3 O 0.594676550 0.030466780 0.532055490 N1 N 0.688724670 0.384216850 0.030888750 N2 N 0.848665970 -0.294251710 0.023502200 N3 N 0.578394400 0.015426540 0.419332820 N4 N 0.823890300 0.430102970 0.044971450 N5 N 0.983831810 -0.248365290 0.037584470 N6 N 0.713560240 0.061313130 0.433415320 #END data_T2_01884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.2693 _cell_length_b 12.4097 _cell_length_c 13.2545 _cell_angle_alpha 90.0 _cell_angle_beta 122.379 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175133720 1.013877270 0.997768020 C2 C 0.153908200 1.118849880 0.928199640 C3 C 0.160311070 1.158003000 0.839035490 C4 C 0.137884830 1.255522950 0.786262820 C5 C 0.109089510 1.410040830 0.672988520 C6 C 0.205008440 1.045161730 1.129929580 C7 C 0.254392780 1.022352560 1.210431700 C8 C 0.274954340 1.057886410 1.327363060 C9 C 0.325490540 1.097992860 1.527277700 C10 C 0.131400550 0.948598190 0.979458380 C11 C 0.118880920 0.844612840 0.933392490 C12 C 0.077521780 0.798955310 0.923715560 C13 C 0.013776080 0.689218790 0.889956850 C14 C 0.123837220 1.117684600 1.062536660 C15 C 0.125997710 1.175331360 0.963440420 C16 C 0.103537410 1.272894110 0.910719730 C17 C 0.109909440 1.312135750 0.821585440 C18 C 0.177097820 1.101643710 1.165170660 C19 C 0.197618500 1.137245010 1.282116510 C20 C 0.246979010 1.114499530 1.362685990 C21 C 0.103489850 1.005080150 1.014699320 C22 C 0.062107040 0.959504710 1.005077150 C23 C 0.049546420 0.855567920 0.959038120 H1 H 0.196813070 0.970008680 0.970393110 H2 H 0.181863360 1.114372420 0.811815760 H3 H 0.275946220 0.978729350 1.183210250 H4 H 0.140435860 0.800998220 0.906169450 H5 H 0.153072230 1.298849580 0.651942310 H6 H 0.351186460 1.013159020 1.434048610 H7 H 0.065808730 0.638945260 0.850559330 H8 H 0.102158010 1.161559300 1.089907740 H9 H 0.081978570 1.316506270 0.937932850 H10 H 0.176060810 1.180864410 1.309328000 H11 H 0.040550970 1.003132580 1.032287710 H12 H 0.071932180 1.463050120 0.754392320 H13 H 0.270046390 1.177357610 1.536500130 H14 H -0.015330760 0.803145040 0.953011900 O1 O 0.100912110 1.479738880 0.600681370 O2 O 0.361120320 1.104491870 1.627929220 O3 O -0.013706940 0.612994460 0.861541620 N1 N 0.136738410 1.316359330 0.696703390 N2 N 0.322053530 1.049142110 1.428270780 N3 N 0.055125700 0.699097180 0.882521250 N4 N 0.093038580 1.404793020 0.751880170 N5 N 0.278353800 1.137576460 1.483447530 N6 N 0.011425810 0.787531420 0.937697810 #END data_T2_01885 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 31.8912 _cell_length_b 10.0022 _cell_length_c 20.3439 _cell_angle_alpha 90.0 _cell_angle_beta 27.544 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674584600 0.119090410 0.025064360 C2 C 0.676767850 -0.033458030 0.027124130 C3 C 0.623643280 -0.111243200 0.142611080 C4 C 0.635798680 -0.249056880 0.122960460 C5 C 0.629743740 -0.477205860 0.145688720 C6 C 0.771546150 0.166573090 -0.096728290 C7 C 0.798139550 0.257013440 -0.085406560 C8 C 0.890028070 0.287471000 -0.209248620 C9 C 1.031115210 0.369881710 -0.378804570 C10 C 0.654858690 0.151155510 -0.019634090 C11 C 0.583315720 0.228585150 0.056539130 C12 C 0.577039610 0.246018760 -0.002428640 C13 C 0.536952410 0.304385540 -0.052249700 C14 C 0.790731870 0.012334980 -0.215392180 C15 C 0.739963700 -0.091543540 -0.103708590 C16 C 0.752192020 -0.229397200 -0.123519960 C17 C 0.699141400 -0.307277490 -0.008176380 C18 C 0.834742500 0.108487130 -0.227561870 C19 C 0.926689580 0.138857950 -0.351540290 C20 C 0.953371130 0.229250250 -0.340385840 C21 C 0.718054960 0.093069450 -0.150467680 C22 C 0.711865180 0.110430420 -0.209593250 C23 C 0.640382180 0.187798340 -0.133565200 H1 H 0.625497460 0.164204020 0.126689160 H2 H 0.574831980 -0.066376900 0.243655070 H3 H 0.749329500 0.301872080 0.015639160 H4 H 0.534507320 0.273435160 0.157586720 H5 H 0.546578880 -0.346897450 0.315512650 H6 H 0.914033840 0.428623680 -0.164664550 H7 H 0.461620810 0.368630450 0.134310800 H8 H 0.839818630 -0.032786580 -0.317014150 H9 H 0.800993880 -0.274251670 -0.224562010 H10 H 0.975492700 0.093996000 -0.452580650 H11 H 0.760670350 0.065560370 -0.310632300 H12 H 0.730298750 -0.515761310 -0.064837740 H13 H 1.097754030 0.259762510 -0.545016180 H14 H 0.645341970 0.199768910 -0.246041380 O1 O 0.608909920 -0.587121640 0.194449050 O2 O 1.091536020 0.431486030 -0.436234960 O3 O 0.497316100 0.352673530 -0.043542000 N1 N 0.595048740 -0.353734890 0.213514060 N2 N 0.938762910 0.371661950 -0.235633490 N3 N 0.515600980 0.315580090 0.044000940 N4 N 0.693995140 -0.444680110 0.008667780 N5 N 1.037709520 0.280716100 -0.440479770 N6 N 0.614547490 0.224634160 -0.160845410 #END data_T2_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,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.3689 _cell_length_b 23.5034 _cell_length_c 9.7693 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.098875960 0.104986930 0.299805410 C2 C 0.066162230 0.145973940 0.186714610 C3 C -0.018847010 0.180145850 0.188662990 C4 C -0.035534290 0.214688750 0.075301960 C5 C -0.096177220 0.278273340 -0.083591700 C6 C 0.108781360 0.046553080 0.232199600 C7 C 0.059605480 -0.002893780 0.272390820 C8 C 0.078769980 -0.051987830 0.197289540 C9 C 0.084302300 -0.142755510 0.109020670 C10 C 0.204844380 0.122883050 0.340237860 C11 C 0.236431820 0.137640130 0.471259830 C12 C 0.336375250 0.152770160 0.487008790 C13 C 0.490990890 0.180536940 0.566409890 C14 C 0.220468960 0.105637730 0.094679120 C15 C 0.132321260 0.146327980 0.075105360 C16 C 0.115729080 0.180866140 -0.038365290 C17 C 0.030778530 0.215043670 -0.036566760 C18 C 0.174940680 0.046907100 0.120589500 C19 C 0.194182880 -0.002173410 0.045360030 C20 C 0.145082770 -0.051633030 0.085420380 C21 C 0.271003820 0.123237150 0.228627740 C22 C 0.371008390 0.138360380 0.244230240 C23 C 0.402688010 0.153125070 0.375140380 H1 H 0.047485030 0.104712820 0.386494510 H2 H -0.069933930 0.179874030 0.274868970 H3 H 0.008512500 -0.003164850 0.358590080 H4 H 0.185331670 0.137369720 0.557451300 H5 H -0.170723970 0.263144210 0.102372540 H6 H -0.005486530 -0.122309830 0.278718640 H7 H 0.366823310 0.173675150 0.697443230 H8 H 0.271855100 0.105913670 0.007984740 H9 H 0.166832190 0.181141520 -0.124553250 H10 H 0.245280030 -0.001897320 -0.040834520 H11 H 0.422098580 0.138636830 0.158027850 H12 H 0.021610140 0.264173630 -0.222092740 H13 H 0.186849260 -0.121281110 -0.045745050 H14 H 0.559158080 0.174703350 0.372978260 O1 O -0.147976110 0.313288950 -0.140449150 O2 O 0.069061790 -0.192980720 0.091180010 O3 O 0.558060670 0.195782310 0.641141580 N1 N -0.111207170 0.253152120 0.044135380 N2 N 0.043342570 -0.107394420 0.209074580 N3 N 0.391601080 0.169446900 0.600749260 N4 N -0.007621140 0.253706520 -0.130612490 N5 N 0.146928110 -0.106840010 0.034326050 N6 N 0.495186910 0.170001450 0.426000780 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.3178 _cell_length_b 14.6009 _cell_length_c 23.6357 _cell_angle_alpha 90.0 _cell_angle_beta 86.0762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299087340 0.995776480 0.352169840 C2 C 0.264901570 1.089006470 0.350704430 C3 C 0.239671980 1.129287030 0.303403380 C4 C 0.210239000 1.214864110 0.310839050 C5 C 0.157762680 1.353043460 0.300660040 C6 C 0.366876920 1.013481940 0.374433310 C7 C 0.427417150 0.990253750 0.347085740 C8 C 0.483770450 1.012299360 0.374483210 C9 C 0.589610460 1.033217580 0.401146480 C10 C 0.260364640 0.939921260 0.397981400 C11 C 0.231322060 0.854858820 0.390428580 C12 C 0.198066490 0.815059600 0.437623580 C13 C 0.138522070 0.721840640 0.500824280 C14 C 0.291611780 1.076333350 0.449570580 C15 C 0.260834130 1.132837390 0.403700330 C16 C 0.231398200 1.218445160 0.411204020 C17 C 0.206162050 1.258796930 0.363958150 C18 C 0.362809510 1.057313240 0.427429510 C19 C 0.419143210 1.079412950 0.454887470 C20 C 0.479693680 1.056232420 0.427602380 C21 C 0.256297140 0.983752560 0.450977660 C22 C 0.223048320 0.944017540 0.498229700 C23 C 0.193989540 0.858992270 0.490742590 H1 H 0.302246210 0.961733820 0.311004790 H2 H 0.242809680 1.095428120 0.262476710 H3 H 0.430555340 0.956401270 0.306157020 H4 H 0.234461070 0.821013800 0.349497440 H5 H 0.175300050 1.262545450 0.232094530 H6 H 0.570657220 0.969735470 0.324092800 H7 H 0.157676770 0.684687430 0.415342400 H8 H 0.288451920 1.110381490 0.490733910 H9 H 0.228252970 1.252288680 0.452135590 H10 H 0.415998490 1.113262780 0.495817040 H11 H 0.219904730 0.977874690 0.539156990 H12 H 0.163475280 1.389968840 0.386161570 H13 H 0.558832880 1.097157070 0.478160490 H14 H 0.145853240 0.812109980 0.569409840 O1 O 0.129909080 1.417219990 0.280371880 O2 O 0.649183940 1.032623510 0.401208750 O3 O 0.106755520 0.658239110 0.521056590 N1 N 0.180707010 1.273184930 0.273570230 N2 N 0.550519020 0.999306570 0.359620390 N3 N 0.164242900 0.732665190 0.444977500 N4 N 0.174338480 1.341811480 0.356546550 N5 N 0.544150580 1.067933690 0.442596580 N6 N 0.157874270 0.801292220 0.527953810 #END data_T2_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 19.9885 _cell_length_b 15.8135 _cell_length_c 11.1085 _cell_angle_alpha 90.0 _cell_angle_beta 45.6911 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272725660 0.403655010 0.379644820 C2 C 0.180644220 0.391161730 0.563119920 C3 C 0.149419450 0.315899230 0.653374050 C4 C 0.063287550 0.317575830 0.819759190 C5 C -0.071719960 0.287071370 1.093602370 C6 C 0.246510760 0.438345180 0.288560210 C7 C 0.270672090 0.402759960 0.147904170 C8 C 0.239946870 0.444129110 0.083321460 C9 C 0.207206050 0.486882550 -0.069100450 C10 C 0.324247400 0.475089690 0.379850060 C11 C 0.413756470 0.470389850 0.316018110 C12 C 0.448390970 0.542648210 0.328291230 C13 C 0.536274710 0.642409060 0.317723160 C14 C 0.175067680 0.540568000 0.515047530 C15 C 0.127508570 0.465656320 0.636792410 C16 C 0.041334270 0.467431010 0.803234110 C17 C 0.010028360 0.392243590 0.893603050 C18 C 0.193374660 0.512840180 0.362233210 C19 C 0.162585630 0.554293260 0.297766120 C20 C 0.186687410 0.518796960 0.157165380 C21 C 0.271111300 0.549584780 0.453523250 C22 C 0.305670590 0.621922280 0.465878970 C23 C 0.395131960 0.617315860 0.402134900 H1 H 0.313995840 0.345790310 0.322424520 H2 H 0.190464410 0.258370720 0.596472300 H3 H 0.311710830 0.345227840 0.091009820 H4 H 0.454788010 0.412853490 0.259131870 H5 H 0.030497290 0.194424190 0.931905820 H6 H 0.285863050 0.377356570 -0.132561590 H7 H 0.587109120 0.519731000 0.221613670 H8 H 0.133792310 0.598429550 0.572276550 H9 H 0.000304580 0.524967860 0.860129250 H10 H 0.121549870 0.611826570 0.354668460 H11 H 0.264627710 0.679451590 0.522788720 H12 H -0.123976360 0.410991110 1.146083460 H13 H 0.131391080 0.593924660 0.081613060 H14 H 0.432636160 0.736298650 0.435788130 O1 O -0.131569740 0.249608920 1.224438270 O2 O 0.203845870 0.489884210 -0.173680880 O3 O 0.599506020 0.676878940 0.291524590 N1 N 0.012352650 0.255339260 0.943087520 N2 N 0.251206640 0.426445020 -0.052585780 N3 N 0.532997670 0.559627270 0.278655240 N4 N -0.070842430 0.371976320 1.058437520 N5 N 0.168011000 0.543081840 0.062764810 N6 N 0.449802110 0.676264280 0.394006070 #END data_T2_01889 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 23.3657 _cell_length_b 14.0754 _cell_length_c 9.5953 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073469810 0.823208680 0.468147230 C2 C 0.021481280 0.808295270 0.373759790 C3 C -0.022791960 0.872852070 0.352604860 C4 C -0.066408880 0.845818020 0.262232450 C5 C -0.147205050 0.835905440 0.125678870 C6 C 0.073604210 0.740116930 0.570900400 C7 C 0.073161040 0.747330370 0.715556440 C8 C 0.073390510 0.662940270 0.791026600 C9 C 0.073521850 0.547180640 0.960533490 C10 C 0.126145620 0.809776230 0.375557050 C11 C 0.169868760 0.875576870 0.355915620 C12 C 0.214271890 0.849791930 0.267040560 C13 C 0.295927720 0.842195250 0.133227090 C14 C 0.074662860 0.660244850 0.345001940 C15 C 0.022130530 0.719626460 0.306756370 C16 C -0.021471430 0.692487970 0.216310830 C17 C -0.065758130 0.756943110 0.195073160 C18 C 0.074253390 0.651447520 0.503896680 C19 C 0.074481470 0.566964420 0.579260830 C20 C 0.074041160 0.574065060 0.723867490 C21 C 0.126794820 0.721106810 0.308553080 C22 C 0.171189160 0.695211820 0.219621070 C23 C 0.214922690 0.760917220 0.199881400 H1 H 0.072963620 0.892081900 0.520190570 H2 H -0.023287790 0.941334050 0.404345930 H3 H 0.072660690 0.815812100 0.767297970 H4 H 0.169363130 0.944058190 0.407658240 H5 H -0.129450700 0.956834860 0.246807190 H6 H 0.072631330 0.692506940 1.011118310 H7 H 0.276231730 0.962598760 0.253700980 H8 H 0.075165230 0.591372330 0.292956370 H9 H -0.020964740 0.624010800 0.164556660 H10 H 0.074983740 0.498486980 0.527507190 H11 H 0.171686310 0.626733650 0.167869010 H12 H -0.127563400 0.699061260 0.052017860 H13 H 0.074519920 0.434732910 0.816329810 H14 H 0.278119670 0.704824140 0.058913900 O1 O -0.192002940 0.854971240 0.068812920 O2 O 0.073425440 0.507794180 1.072684440 O3 O 0.340835940 0.862546160 0.077855370 N1 N -0.115920730 0.891794240 0.218476220 N2 N 0.073095580 0.644545310 0.933402080 N3 N 0.263548370 0.897172200 0.224963040 N4 N -0.114904150 0.752964500 0.113568010 N5 N 0.074111760 0.505715460 0.828493970 N6 N 0.264564660 0.758342330 0.120054500 #END data_T2_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 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2715 _cell_length_b 22.3982 _cell_length_c 24.0413 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.950012440 0.843595950 0.986182190 C2 C 1.062212630 0.873251680 0.983935270 C3 C 1.082136710 0.934188980 0.978958470 C4 C 1.190510580 0.952364220 0.977664830 C5 C 1.351914790 1.004580580 0.973657020 C6 C 0.948049150 0.797922720 0.938886830 C7 C 0.871962840 0.795508380 0.896015570 C8 C 0.884300420 0.750314000 0.856824220 C9 C 0.868458930 0.685577850 0.782882360 C10 C 0.947370610 0.807571020 1.040220740 C11 C 0.870740930 0.813286660 1.082564870 C12 C 0.882540430 0.776228550 1.128610890 C13 C 0.865710020 0.726511080 1.211983500 C14 C 1.107354950 0.767494720 0.992745940 C15 C 1.147822720 0.831844850 0.987506660 C16 C 1.256279220 0.849962070 0.986223120 C17 C 1.276319720 0.910861140 0.981244540 C18 C 1.033659830 0.756515640 0.942458140 C19 C 1.046107310 0.711280690 0.903280300 C20 C 0.970109780 0.708810820 0.860403780 C21 C 1.032981370 0.766163930 1.043792160 C22 C 1.044884390 0.729059390 1.089829440 C23 C 0.968349350 0.734725540 1.132190640 H1 H 0.883517780 0.875759850 0.983407520 H2 H 1.016015010 0.966165710 0.976205630 H3 H 0.805845940 0.827487830 0.893260090 H4 H 0.804629430 0.845269200 1.079806160 H5 H 1.200160870 1.047950090 0.969802510 H6 H 0.757549290 0.755898680 0.795151250 H7 H 0.755051430 0.793384500 1.187993510 H8 H 1.173854450 0.735333710 0.995519360 H9 H 1.322392850 0.817981410 0.988986750 H10 H 1.112225630 0.679302680 0.906041320 H11 H 1.111007880 0.697084180 1.092587070 H12 H 1.449042630 0.927574290 0.980185040 H13 H 1.006429510 0.635521820 0.805534140 H14 H 1.003931990 0.673007690 1.198375500 O1 O 1.417354270 1.044875830 0.970455510 O2 O 0.836005860 0.661281290 0.741066650 O3 O 0.832733890 0.710522310 1.257040490 N1 N 1.238456860 1.008401990 0.973138330 N2 N 0.824453460 0.735226360 0.809767420 N3 N 0.822097180 0.770276920 1.177216510 N4 N 1.372497610 0.943570830 0.978730160 N5 N 0.958494630 0.670395390 0.815358990 N6 N 0.956138450 0.705445870 1.182808270 #END data_T2_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 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.3209 _cell_length_b 22.2439 _cell_length_c 36.3026 _cell_angle_alpha 90.0 _cell_angle_beta 141.2005 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359480200 0.414400280 0.339182620 C2 C 0.518823490 0.394831440 0.359342260 C3 C 0.520175020 0.353968630 0.330668730 C4 C 0.679144490 0.342111740 0.356198400 C5 C 0.903736790 0.307552790 0.379657710 C6 C 0.400218640 0.400769130 0.390340410 C7 C 0.301828910 0.364892360 0.387741020 C8 C 0.361027730 0.358029450 0.439348950 C9 C 0.401476000 0.332694490 0.510931450 C10 C 0.351139280 0.482913050 0.333808080 C11 C 0.211510630 0.516104310 0.283667530 C12 C 0.229466060 0.578324710 0.287721220 C13 C 0.193800700 0.680488900 0.271537370 C14 C 0.639876960 0.466028250 0.435618260 C15 C 0.671387470 0.422922360 0.411812960 C16 C 0.830510720 0.411109200 0.437401160 C17 C 0.832063180 0.370267970 0.408791070 C18 C 0.552783700 0.428860140 0.442811500 C19 C 0.612168050 0.422033470 0.494474550 C20 C 0.513946860 0.386185600 0.491941840 C21 C 0.503704430 0.511004150 0.386279150 C22 C 0.521848020 0.573245020 0.390400530 C23 C 0.382384350 0.606480930 0.340313770 H1 H 0.240980410 0.392579470 0.298426570 H2 H 0.402340730 0.332279700 0.290142380 H3 H 0.184001760 0.343199520 0.347215890 H4 H 0.093691610 0.494406810 0.243143890 H5 H 0.647829860 0.277931320 0.304041220 H6 H 0.187999190 0.300953760 0.424221030 H7 H -0.002104520 0.619352820 0.205054830 H8 H 0.758383280 0.487846260 0.476374740 H9 H 0.948329980 0.432809830 0.477921910 H10 H 0.729994290 0.443730270 0.534996520 H11 H 0.639682270 0.594937200 0.430924160 H12 H 1.091356830 0.359595770 0.456581530 H13 H 0.631524140 0.382619150 0.576761310 H14 H 0.441421340 0.701017400 0.357595630 O1 O 0.985540730 0.280693940 0.378090970 O2 O 0.381572650 0.310938440 0.535937420 O3 O 0.131893970 0.729132370 0.248075670 N1 N 0.726248480 0.304625770 0.339689610 N2 N 0.296142900 0.326153570 0.452106270 N3 N 0.118302990 0.623978740 0.247107840 N4 N 0.965119700 0.348608090 0.421843590 N5 N 0.535014810 0.370135570 0.534260410 N6 N 0.357175000 0.667960930 0.329261950 #END data_T2_01892 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 35.4326 _cell_length_b 35.4326 _cell_length_c 12.539 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214684830 0.625345540 0.370917310 C2 C 0.245897370 0.626625160 0.286714510 C3 C 0.245816550 0.607504930 0.189757770 C4 C 0.277017570 0.612388120 0.123836730 C5 C 0.320949800 0.610913810 -0.011374600 C6 C 0.233535870 0.612338520 0.474330350 C7 C 0.223061900 0.581198440 0.535164120 C8 C 0.243865040 0.574062740 0.627072740 C9 C 0.268603420 0.550411050 0.783141500 C10 C 0.202672590 0.666288280 0.389486910 C11 C 0.166250850 0.680514380 0.378937890 C12 C 0.161100640 0.718755810 0.399436930 C13 C 0.137940400 0.778852160 0.423706780 C14 C 0.270332370 0.668061350 0.426167610 C15 C 0.276175210 0.649866900 0.316776380 C16 C 0.307405760 0.654781710 0.250907380 C17 C 0.307365800 0.635683920 0.153968430 C18 C 0.263813940 0.635580360 0.504392430 C19 C 0.284651790 0.628475700 0.596314190 C20 C 0.274213400 0.597358480 0.657204630 C21 C 0.232950660 0.689530180 0.419548900 C22 C 0.227840420 0.727791310 0.440087800 C23 C 0.191448790 0.742051570 0.429568590 H1 H 0.191167470 0.607292150 0.347564370 H2 H 0.222430120 0.589558350 0.166541780 H3 H 0.199677340 0.563250060 0.511944080 H4 H 0.142868500 0.662563770 0.355713450 H5 H 0.270310030 0.580154960 -0.020434530 H6 H 0.222384250 0.524766910 0.706952440 H7 H 0.102766510 0.733903290 0.377865560 H8 H 0.293851220 0.686113670 0.449515280 H9 H 0.330787110 0.672734710 0.274124790 H10 H 0.308034990 0.646426930 0.619527660 H11 H 0.251225820 0.745740300 0.463297480 H12 H 0.358332370 0.647722220 0.066959600 H13 H 0.310406140 0.592334520 0.794348510 H14 H 0.190788760 0.801470400 0.465262040 O1 O 0.336830970 0.603667380 -0.094362700 O2 O 0.273880740 0.530921620 0.861018490 O3 O 0.116772260 0.805608420 0.428771420 N1 N 0.285975340 0.597863980 0.023977530 N2 N 0.241149740 0.546051570 0.704357050 N3 N 0.129259500 0.741671110 0.396568060 N4 N 0.333381690 0.634253890 0.071045690 N5 N 0.288556280 0.582441330 0.751424950 N6 N 0.176666020 0.778061000 0.443635880 #END data_T2_01893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3058 _cell_length_b 25.8341 _cell_length_c 10.9005 _cell_angle_alpha 90.0 _cell_angle_beta 109.8178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989608120 0.868912680 0.680219180 C2 C 0.895089450 0.822890480 0.676909880 C3 C 0.895390380 0.775690820 0.615455720 C4 C 0.800907720 0.738573110 0.623738000 C5 C 0.667888150 0.665667050 0.608551340 C6 C 0.894584920 0.914940290 0.624260650 C7 C 0.894446410 0.945156540 0.518510790 C8 C 0.799535090 0.985474460 0.482500670 C9 C 0.665742660 1.055479410 0.385585800 C10 C 1.063865190 0.881184920 0.824373450 C11 C 1.206062570 0.882997100 0.886897550 C12 C 1.253520730 0.894899370 1.019202300 C13 C 1.382483150 0.912457620 1.232929120 C14 C 0.821003490 0.886867560 0.804326810 C15 C 0.803351660 0.832659830 0.744437100 C16 C 0.708783330 0.795562840 0.752814970 C17 C 0.708956690 0.748365140 0.691422270 C18 C 0.802846370 0.924709700 0.691788110 C19 C 0.707837300 0.965028680 0.655871450 C20 C 0.707583560 0.995266550 0.550184720 C21 C 0.972126700 0.890954280 0.891901130 C22 C 1.019454330 0.902869210 1.024257220 C23 C 1.161569950 0.904691390 1.086886480 H1 H 1.060862230 0.861323010 0.627765900 H2 H 0.966252010 0.768146940 0.563315820 H3 H 0.965300520 0.937610330 0.466364170 H4 H 1.276907770 0.875448310 0.834742760 H5 H 0.821299650 0.669399160 0.521697020 H6 H 0.819345460 1.026276510 0.317580280 H7 H 1.475509300 0.895327540 1.093317630 H8 H 0.749744130 0.894454400 0.856776100 H9 H 0.637944940 0.803108500 0.804978710 H10 H 0.636991510 0.972572070 0.708028560 H11 H 0.948599480 0.910410310 1.076406070 H12 H 0.554603760 0.697799950 0.718008780 H13 H 0.552651140 1.054678330 0.513893370 H14 H 1.208813210 0.923729480 1.289628890 O1 O 0.619819710 0.622702140 0.581476360 O2 O 0.617264460 1.091440660 0.313392880 O3 O 1.479089150 0.919441220 1.332272550 N1 N 0.773825040 0.688506390 0.574910950 N2 N 0.771983390 1.022319860 0.383971170 N3 N 1.385746080 0.899848670 1.109571330 N4 N 0.630190190 0.703802340 0.680639260 N5 N 0.628347810 1.037615650 0.489698890 N6 N 1.242110680 0.915144430 1.215299520 #END data_T2_01894 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 20.0057 _cell_length_b 28.2618 _cell_length_c 15.2229 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217797760 0.490711750 0.437937390 C2 C 0.222626530 0.542767270 0.464718610 C3 C 0.173752480 0.577076490 0.451450510 C4 C 0.187762520 0.622639570 0.480730420 C5 C 0.186168860 0.701823330 0.516177190 C6 C 0.278221240 0.481031070 0.379039850 C7 C 0.276106070 0.463422500 0.293703820 C8 C 0.336885700 0.457051820 0.250906530 C9 C 0.421603410 0.440385080 0.153340920 C10 C 0.229057400 0.462012600 0.521839170 C11 C 0.185591040 0.428427190 0.556593660 C12 C 0.205006410 0.406079240 0.633918750 C13 C 0.213381130 0.359927190 0.758052460 C14 C 0.329686850 0.510714560 0.513649230 C15 C 0.283505510 0.553650730 0.505913520 C16 C 0.297588390 0.599215000 0.535246450 C17 C 0.248783000 0.633548340 0.522021150 C18 C 0.339100640 0.491914630 0.420234920 C19 C 0.399943240 0.485561350 0.377500680 C20 C 0.397906400 0.467960670 0.292197110 C21 C 0.289936800 0.472896180 0.563034400 C22 C 0.309427590 0.450565900 0.640389870 C23 C 0.266026760 0.416987950 0.675209440 H1 H 0.170510040 0.482259680 0.405939100 H2 H 0.126733770 0.568667490 0.419642060 H3 H 0.229087220 0.455016930 0.261892590 H4 H 0.138572130 0.420025550 0.524778880 H5 H 0.105076120 0.669009320 0.452886280 H6 H 0.320617210 0.429657360 0.120712340 H7 H 0.129984300 0.356009540 0.674329640 H8 H 0.376973760 0.519169820 0.545646680 H9 H 0.344604220 0.607617070 0.567068560 H10 H 0.446958960 0.493966760 0.409320020 H11 H 0.356443500 0.458975090 0.672205440 H12 H 0.282060490 0.700649330 0.572646180 H13 H 0.497602010 0.461296290 0.240472490 H14 H 0.306969490 0.387648820 0.794088590 O1 O 0.168440010 0.742539110 0.524351250 O2 O 0.451539340 0.428160810 0.088066970 O3 O 0.201152040 0.331434500 0.815210500 N1 N 0.151087780 0.664409140 0.478134490 N2 N 0.352701520 0.440529140 0.167418990 N3 N 0.174396770 0.371629760 0.685246820 N4 N 0.246406680 0.681449490 0.542633960 N5 N 0.448020490 0.457569770 0.231918220 N6 N 0.269715750 0.388670350 0.749746330 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.0269 _cell_length_b 34.6764 _cell_length_c 15.0182 _cell_angle_alpha 90.0 _cell_angle_beta 123.4307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400344210 1.380071830 0.440887840 C2 C 0.486562450 1.350534940 0.429907140 C3 C 0.621320610 1.354481370 0.469520450 C4 C 0.682141710 1.324218340 0.451122840 C5 C 0.826675770 1.283302840 0.442476670 C6 C 0.283494680 1.389120800 0.327371150 C7 C 0.247469970 1.425520320 0.280737730 C8 C 0.137462660 1.427716820 0.176080270 C9 C -0.033275380 1.446706230 0.008251000 C10 C 0.340987190 1.358937180 0.494821180 C11 C 0.353351130 1.369948120 0.589008800 C12 C 0.291755180 1.346748430 0.625210790 C13 C 0.210371230 1.318865550 0.717353120 C14 C 0.268752420 1.319208770 0.337683080 C15 C 0.414963040 1.317419290 0.373753360 C16 C 0.475678150 1.287119710 0.355296190 C17 C 0.610375910 1.291025690 0.394838580 C18 C 0.211894820 1.356004960 0.271216870 C19 C 0.101826210 1.358157920 0.166512320 C20 C 0.065696630 1.394524150 0.119795610 C21 C 0.269387370 1.325821280 0.438667020 C22 C 0.207708020 1.302586140 0.474783820 C23 C 0.219989470 1.313555860 0.568926680 H1 H 0.455961900 1.405793850 0.484504450 H2 H 0.676613910 1.380056200 0.512896320 H3 H 0.302769190 1.451094890 0.324110430 H4 H 0.408656970 1.395522470 0.632377510 H5 H 0.889166560 1.337044170 0.519607510 H6 H 0.101871210 1.486640800 0.122076970 H7 H 0.324958400 1.369598460 0.771264650 H8 H 0.213141500 1.293486070 0.294065570 H9 H 0.420378580 1.261543420 0.311936190 H10 H 0.046532400 1.332581380 0.123149150 H11 H 0.152420140 1.277009470 0.431416250 H12 H 0.681016580 1.240771920 0.356359990 H13 H -0.106281290 1.390368770 -0.041170450 H14 H 0.116805800 1.273326600 0.608015760 O1 O 0.926307980 1.269872920 0.453243170 O2 O -0.107761860 1.466358610 -0.068882210 O3 O 0.185263520 1.312628880 0.783787770 N1 N 0.812028940 1.318756240 0.478805450 N2 N 0.075615340 1.458686150 0.106955560 N3 N 0.284251730 1.349213750 0.714175230 N4 N 0.699924950 1.266906650 0.390884940 N5 N -0.036488280 1.406836540 0.019034670 N6 N 0.172148100 1.297364040 0.626254560 #END data_T2_01896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8276 _cell_length_b 16.9621 _cell_length_c 16.7128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613455090 0.204501540 0.184996170 C2 C 0.682852270 0.188984330 0.148242760 C3 C 0.695799100 0.143348740 0.080762290 C4 C 0.762710460 0.136443620 0.056713400 C5 C 0.862646720 0.106773950 -0.006627400 C6 C 0.617974760 0.177538080 0.272172690 C7 C 0.576361360 0.122265650 0.308923540 C8 C 0.588696930 0.105730220 0.389130100 C9 C 0.587906150 0.058297100 0.518193070 C10 C 0.605181610 0.294131700 0.187422180 C11 C 0.552826770 0.336897830 0.152883330 C12 C 0.554421460 0.418423750 0.161776730 C13 C 0.533809870 0.551971890 0.159220990 C14 C 0.709450620 0.273434810 0.262284830 C15 C 0.735083460 0.226491090 0.190295670 C16 C 0.802044390 0.219642380 0.166303380 C17 C 0.815063090 0.174037600 0.098864020 C18 C 0.670206320 0.215044960 0.314225910 C19 C 0.682607860 0.198560060 0.394465430 C20 C 0.641049700 0.143324070 0.431280940 C21 C 0.657413200 0.331638710 0.229475330 C22 C 0.659072650 0.413191690 0.238424870 C23 C 0.606773930 0.456017710 0.203927260 H1 H 0.572886420 0.175366870 0.152330600 H2 H 0.655457220 0.114389620 0.048283180 H3 H 0.536022760 0.093301820 0.276443040 H4 H 0.512491880 0.307928330 0.120401410 H5 H 0.769723630 0.063426700 -0.048297640 H6 H 0.518193530 0.019052230 0.432178740 H7 H 0.468679920 0.471005190 0.103525770 H8 H 0.750022410 0.302566340 0.294947820 H9 H 0.842379980 0.248616730 0.198779480 H10 H 0.722946660 0.227529760 0.426940180 H11 H 0.699415050 0.442155720 0.270898670 H12 H 0.921567750 0.172464440 0.073956380 H13 H 0.670036640 0.128091010 0.554433770 H14 H 0.620523350 0.580042860 0.225781370 O1 O 0.903379400 0.080009260 -0.053244850 O2 O 0.573006200 0.021733590 0.577831460 O3 O 0.507978610 0.615342390 0.146159300 N1 N 0.792851590 0.096410660 -0.006472120 N2 N 0.557580120 0.054894950 0.442955770 N3 N 0.511254800 0.477640770 0.135561610 N4 N 0.874630560 0.155135520 0.059370550 N5 N 0.639359390 0.113619410 0.508798390 N6 N 0.593034110 0.536365500 0.201404170 #END data_T2_01897 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 9.7813 _cell_length_b 33.9177 _cell_length_c 14.7141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699632560 0.928801600 0.508123640 C2 C 0.790501430 0.902485730 0.567107110 C3 C 0.815447260 0.907362750 0.659548560 C4 C 0.901529970 0.880141670 0.701109550 C5 C 1.033740570 0.843920130 0.800030590 C6 C 0.789848160 0.943285490 0.430042580 C7 C 0.814262320 0.982478520 0.407211150 C8 C 0.899799720 0.989579600 0.333468230 C9 C 1.030983730 1.016699480 0.219590040 C10 C 0.592887500 0.901577640 0.465294480 C11 C 0.451691320 0.905691620 0.472135770 C12 C 0.371579760 0.877703690 0.428080230 C13 C 0.197044580 0.840062250 0.368997170 C14 C 0.808365500 0.871693160 0.417567300 C15 C 0.849662930 0.871412990 0.517835180 C16 C 0.935789840 0.844156610 0.559323100 C17 C 0.960828980 0.848996650 0.651723130 C18 C 0.849010240 0.912212570 0.380770350 C19 C 0.934606300 0.919271680 0.306984800 C20 C 0.959099230 0.958434600 0.284081650 C21 C 0.652049490 0.870504650 0.416022280 C22 C 0.572034800 0.842485200 0.371909860 C23 C 0.430878560 0.846558740 0.378693880 H1 H 0.653682310 0.952936940 0.546397580 H2 H 0.769742600 0.931359110 0.697599040 H3 H 0.768566470 1.006475050 0.445265790 H4 H 0.406005920 0.929688430 0.510195080 H5 H 0.924104490 0.893845980 0.843159150 H6 H 0.921568930 1.052025760 0.311758800 H7 H 0.158111770 0.890310630 0.448560700 H8 H 0.854321900 0.847557400 0.379298040 H9 H 0.981467370 0.820157360 0.521267880 H10 H 0.980292480 0.895272600 0.268933610 H11 H 0.617731550 0.818486480 0.333862880 H12 H 1.096096220 0.803512720 0.699918450 H13 H 1.093558750 0.961692660 0.168516370 H14 H 0.330103620 0.799977820 0.305318210 O1 O 1.090377930 0.832516960 0.868294450 O2 O 1.087034200 1.040275440 0.170328620 O3 O 0.084287580 0.827870990 0.350019130 N1 N 0.947223970 0.876335380 0.790163250 N2 N 0.944868240 1.024294620 0.293106820 N3 N 0.230745360 0.873036570 0.421045010 N4 N 1.039853720 0.827684380 0.713017650 N5 N 1.037498820 0.975643630 0.215961500 N6 N 0.323375650 0.824385460 0.343899660 #END data_T2_01898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.9798 _cell_length_b 22.0567 _cell_length_c 16.701 _cell_angle_alpha 90.0 _cell_angle_beta 90.4342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649903360 0.221864910 0.002645750 C2 C 0.602589700 0.192147100 0.082083950 C3 C 0.696415960 0.148861710 0.123251500 C4 C 0.631511280 0.127318380 0.194902290 C5 C 0.581008140 0.078053130 0.313828810 C6 C 0.503825390 0.209675810 -0.054968560 C7 C 0.514579010 0.181124520 -0.129067340 C8 C 0.366586210 0.174325780 -0.172709810 C9 C 0.162754030 0.152280170 -0.266561140 C10 C 0.650178780 0.290248530 0.017900750 C11 C 0.784013230 0.329441400 0.005105030 C12 C 0.759136330 0.390401270 0.022786840 C13 C 0.782528000 0.493409470 0.042119580 C14 C 0.367490690 0.260571510 0.056862570 C15 C 0.448928710 0.213207490 0.111583280 C16 C 0.383849050 0.191701250 0.183257240 C17 C 0.477493110 0.148427750 0.224470260 C18 C 0.350163310 0.230736250 -0.025469050 C19 C 0.202008850 0.223964430 -0.069060850 C20 C 0.212567450 0.195435050 -0.143141880 C21 C 0.496516710 0.311309040 0.047400350 C22 C 0.471444660 0.372281020 0.065111050 C23 C 0.605118520 0.411510630 0.052354720 H1 H 0.769258260 0.205504800 -0.020265920 H2 H 0.815096150 0.132602830 0.100468880 H3 H 0.633256810 0.164861320 -0.151847470 H4 H 0.902688070 0.313173080 -0.017672500 H5 H 0.798257270 0.061228610 0.246945630 H6 H 0.415347780 0.129189350 -0.284406250 H7 H 0.982756200 0.441484740 -0.001791910 H8 H 0.248135400 0.276928370 0.079777750 H9 H 0.265182080 0.207972430 0.206040310 H10 H 0.083339500 0.240231360 -0.046275390 H11 H 0.352771780 0.388542890 0.087898740 H12 H 0.351541470 0.122454240 0.332704890 H13 H -0.031368200 0.190416090 -0.198648240 H14 H 0.536038890 0.502710630 0.083965750 O1 O 0.595645690 0.045018730 0.371339890 O2 O 0.092722770 0.134287360 -0.326559600 O3 O 0.837981470 0.544463630 0.044644950 N1 N 0.690922800 0.085012240 0.249927510 N2 N 0.332750520 0.148573910 -0.247086520 N3 N 0.863476270 0.440691830 0.017241640 N4 N 0.450334070 0.117986800 0.296115020 N5 N 0.092161420 0.181548100 -0.200898820 N6 N 0.622887200 0.473666200 0.063429490 #END data_T2_01899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6891 _cell_length_b 27.5615 _cell_length_c 12.4053 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194708100 0.350366980 0.706345650 C2 C 0.242949600 0.380683780 0.792398070 C3 C 0.206553800 0.394518670 0.891315740 C4 C 0.261615960 0.422200620 0.958715830 C5 C 0.323302580 0.467255540 1.096867780 C6 C 0.196388240 0.380698510 0.603098500 C7 C 0.120829260 0.394552450 0.542809900 C8 C 0.136722980 0.422248270 0.450963970 C9 C 0.126124310 0.467321380 0.295221570 C10 C 0.256069710 0.306549020 0.685173290 C11 C 0.230704210 0.258055770 0.693939920 C12 C 0.296804660 0.223389910 0.671175580 C13 C 0.378868750 0.153369240 0.642935620 C14 C 0.357433890 0.374987750 0.650236990 C15 C 0.331488870 0.394079910 0.761869140 C16 C 0.386654490 0.421768230 0.829216070 C17 C 0.350361080 0.435627870 0.928115990 C18 C 0.284928030 0.394094800 0.572569360 C19 C 0.300931850 0.421802360 0.480709800 C20 C 0.225468210 0.435675680 0.420363970 C21 C 0.344609630 0.319945260 0.654644250 C22 C 0.410805730 0.285305590 0.631839990 C23 C 0.385549600 0.236817100 0.640575800 H1 H 0.125935880 0.339962770 0.730061450 H2 H 0.138176590 0.384167570 0.914892150 H3 H 0.052451320 0.384204670 0.566390560 H4 H 0.162325250 0.247711920 0.717525230 H5 H 0.190613570 0.438945590 1.105874850 H6 H 0.010097200 0.439001480 0.371959980 H7 H 0.241488250 0.151583570 0.690317050 H8 H 0.426206210 0.385394270 0.626526620 H9 H 0.455036670 0.432109120 0.805637720 H10 H 0.369313310 0.432146500 0.457135560 H11 H 0.479186130 0.295653690 0.608269790 H12 H 0.448010700 0.477890230 1.017122960 H13 H 0.267494370 0.477945400 0.283206100 H14 H 0.498885010 0.190528240 0.601562790 O1 O 0.332864140 0.488428770 1.181609040 O2 O 0.095768980 0.488497130 0.217653600 O3 O 0.399688090 0.110994160 0.635807950 N1 N 0.247207180 0.441739340 1.060637030 N2 N 0.078353720 0.441797620 0.374151770 N3 N 0.294784170 0.172952570 0.671904030 N4 N 0.385834220 0.462713750 1.012837620 N5 N 0.216980730 0.462772340 0.326352630 N6 N 0.433411410 0.193927180 0.624104950 #END data_T2_01900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.555 _cell_length_b 9.3991 _cell_length_c 15.0959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.642543350 0.552581120 0.392938510 C2 C 0.670477060 0.508795390 0.465022650 C3 C 0.705897630 0.567784890 0.478847540 C4 C 0.727145530 0.512962300 0.548296320 C5 C 0.772554170 0.461450840 0.652178010 C6 C 0.633688840 0.417410210 0.340497290 C7 C 0.638173460 0.399530070 0.249588480 C8 C 0.628474320 0.267827050 0.214282110 C9 C 0.616765160 0.074445140 0.124836960 C10 C 0.606205950 0.593083640 0.440972720 C11 C 0.587590590 0.722936110 0.434576290 C12 C 0.554788270 0.739005600 0.483807960 C13 C 0.500441410 0.818353380 0.550389540 C14 C 0.617311100 0.350097920 0.491895810 C15 C 0.656748090 0.398624130 0.518865370 C16 C 0.677971200 0.343681860 0.588370900 C17 C 0.713384650 0.402534970 0.602264270 C18 C 0.619959840 0.307238100 0.394340300 C19 C 0.610246790 0.175424710 0.359113090 C20 C 0.614713490 0.157399190 0.268250010 C21 C 0.592476930 0.482911610 0.494815870 C22 C 0.559664070 0.498831790 0.544100130 C23 C 0.541027410 0.628578570 0.537775790 H1 H 0.653208410 0.638155080 0.351117600 H2 H 0.716497360 0.652879900 0.437266710 H3 H 0.648775930 0.484621070 0.208008370 H4 H 0.598196280 0.808022210 0.392996710 H5 H 0.780457930 0.620740530 0.556189700 H6 H 0.637829030 0.266441150 0.073406540 H7 H 0.531342520 0.947491340 0.463013140 H8 H 0.606648450 0.264522360 0.533718830 H9 H 0.667365130 0.258604620 0.629956850 H10 H 0.599643440 0.090343490 0.400699730 H11 H 0.549063810 0.413745210 0.585686980 H12 H 0.740545870 0.300455970 0.712718800 H13 H 0.597916130 -0.053843140 0.229934900 H14 H 0.491430000 0.627205410 0.619540830 O1 O 0.801429860 0.463495480 0.694643640 O2 O 0.614091930 -0.001847420 0.060538690 O3 O 0.474232460 0.892670920 0.572268890 N1 N 0.762809510 0.546257160 0.579897460 N2 N 0.629401570 0.214843470 0.128310740 N3 N 0.529789870 0.851868680 0.492719480 N4 N 0.741313900 0.373760850 0.664199720 N5 N 0.607906190 0.042346670 0.212613040 N6 N 0.508294410 0.679372040 0.577022010 #END data_T2_01901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+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 22.5341 _cell_length_c 14.8579 _cell_angle_alpha 90.0 _cell_angle_beta 113.6257 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509458820 0.170352750 0.048551880 C2 C 0.652276780 0.160308820 0.127703280 C3 C 0.683236360 0.139239150 0.222302520 C4 C 0.820130520 0.133149340 0.283597020 C5 C 1.026540150 0.115380620 0.411276760 C6 C 0.504027580 0.235384060 0.017668840 C7 C 0.410311270 0.277461050 0.019735640 C8 C 0.422495580 0.334528600 -0.011533450 C9 C 0.398739210 0.433312470 -0.054692910 C10 C 0.500933680 0.133582770 -0.040275180 C11 C 0.404651180 0.090044480 -0.086904030 C12 C 0.414275770 0.061472920 -0.166873730 C13 C 0.385800650 0.002199840 -0.299910700 C14 C 0.697901270 0.197002620 -0.010746700 C15 C 0.754808320 0.174809030 0.095438660 C16 C 0.891799440 0.168734480 0.156672250 C17 C 0.922900470 0.147683230 0.251257420 C18 C 0.606559840 0.249884430 -0.014595880 C19 C 0.618876730 0.306956640 -0.045895140 C20 C 0.525265790 0.349062680 -0.043873000 C21 C 0.603466060 0.148083070 -0.072539940 C22 C 0.613215400 0.119540070 -0.152534450 C23 C 0.517045440 0.076006740 -0.199213310 H1 H 0.429821290 0.159089820 0.073616370 H2 H 0.604044660 0.128036230 0.247212650 H3 H 0.331125890 0.266259530 0.044652930 H4 H 0.325472920 0.078844810 -0.061978410 H5 H 0.841770870 0.100073540 0.425019420 H6 H 0.267008970 0.391139140 -0.001586520 H7 H 0.255188190 -0.003549420 -0.226061540 H8 H 0.777545150 0.208265560 -0.035804750 H9 H 0.970980380 0.179928640 0.131746480 H10 H 0.698063840 0.318152210 -0.070813890 H11 H 0.692409370 0.130737720 -0.177445220 H12 H 1.139845980 0.142227800 0.331221620 H13 H 0.565082020 0.433293510 -0.095386570 H14 H 0.553261720 0.038605780 -0.319860730 O1 O 1.112149950 0.101554970 0.490715090 O2 O 0.357228430 0.483848340 -0.069614820 O3 O 0.341714150 -0.034552910 -0.364437930 N1 N 0.885521630 0.113834810 0.380160590 N2 N 0.347909580 0.386095730 -0.018867250 N3 N 0.336826950 0.016924810 -0.228855680 N4 N 1.046056500 0.136537880 0.329643490 N5 N 0.508445010 0.408798990 -0.069383780 N6 N 0.497362500 0.039627900 -0.279372370 #END data_T2_01902 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 31.9868 _cell_length_b 12.5117 _cell_length_c 22.5901 _cell_angle_alpha 90.0 _cell_angle_beta 34.3681 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193012880 0.909638580 0.392798710 C2 C 0.254048430 0.886855380 0.366692780 C3 C 0.247244200 0.894669450 0.435861720 C4 C 0.309510570 0.870403690 0.396772530 C5 C 0.394280780 0.839645900 0.371889760 C6 C 0.223933860 0.995042760 0.314980890 C7 C 0.191806990 1.093858290 0.340656410 C8 C 0.228741810 1.160605530 0.258063300 C9 C 0.266755000 1.297803400 0.152897410 C10 C 0.185080430 0.807963030 0.365004130 C11 C 0.120291780 0.749450420 0.432752270 C12 C 0.124558290 0.658827820 0.392245250 C13 C 0.102280640 0.505582220 0.364754210 C14 C 0.315888950 0.852548190 0.200179900 C15 C 0.320905350 0.855792390 0.261888660 C16 C 0.383240170 0.831483200 0.222676260 C17 C 0.376522920 0.839268420 0.291724790 C18 C 0.290791260 0.963979720 0.210176090 C19 C 0.327804440 1.030671330 0.127468740 C20 C 0.295754370 1.129470510 0.153015270 C21 C 0.251937860 0.776899800 0.260199300 C22 C 0.256288500 0.686264060 0.219565730 C23 C 0.191570470 0.627692580 0.287197740 H1 H 0.141083450 0.933767150 0.474204870 H2 H 0.195606210 0.918650690 0.516804380 H3 H 0.140171990 1.117843330 0.421599000 H4 H 0.068660220 0.773440290 0.513694740 H5 H 0.285283080 0.888298690 0.517859640 H6 H 0.168528900 1.307738100 0.317371710 H7 H 0.017960370 0.582455230 0.511331250 H8 H 0.367820840 0.828420860 0.118774360 H9 H 0.434870720 0.807483800 0.141736850 H10 H 0.379437930 1.006675720 0.046529260 H11 H 0.307925430 0.662273590 0.138625820 H12 H 0.479646410 0.797993860 0.213178260 H13 H 0.362891490 1.217432930 0.012689930 H14 H 0.212323470 0.492151630 0.206649020 O1 O 0.422590450 0.831257100 0.387154080 O2 O 0.269237010 1.382157250 0.123826350 O3 O 0.071478200 0.429541430 0.378582740 N1 N 0.321850160 0.869906850 0.443106780 N2 N 0.212645550 1.262251030 0.255573140 N3 N 0.071801460 0.583854500 0.436990260 N4 N 0.426528820 0.821271020 0.279013780 N5 N 0.317324510 1.213615570 0.091480040 N6 N 0.176480430 0.535218680 0.272897100 #END data_T2_01903 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 18.3088 _cell_length_b 11.2256 _cell_length_c 19.7418 _cell_angle_alpha 90.0 _cell_angle_beta 111.2625 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342178120 0.740840900 0.936450950 C2 C 0.308685640 0.647083220 0.876982250 C3 C 0.330286580 0.527615640 0.881646540 C4 C 0.292739220 0.456386000 0.821349940 C5 C 0.249276790 0.303861120 0.738419700 C6 C 0.373743850 0.841144610 0.902270920 C7 C 0.450067370 0.884884830 0.928198390 C8 C 0.467249700 0.976906650 0.889173560 C9 C 0.524787530 1.125671390 0.845508450 C10 C 0.272127160 0.793014940 0.951077340 C11 C 0.262992560 0.796241070 1.018036560 C12 C 0.194694150 0.847728590 1.020052110 C13 C 0.094467430 0.921677280 1.052129480 C14 C 0.236934250 0.826707710 0.820887960 C15 C 0.251422320 0.693803640 0.814104380 C16 C 0.213805350 0.622650900 0.753744480 C17 C 0.235342730 0.503214970 0.758325890 C18 C 0.316480250 0.887865310 0.839392590 C19 C 0.333584900 0.979920860 0.800294940 C20 C 0.409853270 1.023735760 0.826149290 C21 C 0.214863410 0.839735580 0.888198990 C22 C 0.146510870 0.891276710 0.890133790 C23 C 0.137297760 0.894557490 0.957028240 H1 H 0.386657200 0.704547840 0.985289630 H2 H 0.374506880 0.491536930 0.930211980 H3 H 0.494289490 0.848800150 0.976760610 H4 H 0.307217020 0.760149720 1.066595030 H5 H 0.335915930 0.276501830 0.841669130 H6 H 0.588144420 1.028879200 0.939713480 H7 H 0.194182870 0.842094610 1.128867360 H8 H 0.192455580 0.862994080 0.772046700 H9 H 0.169575620 0.658736540 0.705187520 H10 H 0.289356960 1.016000700 0.751734800 H11 H 0.102285420 0.927350510 0.841569870 H12 H 0.169442760 0.412324780 0.658873510 H13 H 0.421671090 1.164704570 0.756918620 H14 H 0.027710360 0.977920020 0.946071910 O1 O 0.241123320 0.206701580 0.710024890 O2 O 0.572405970 1.194908960 0.838804580 O3 O 0.054960580 0.949565240 1.087242860 N1 N 0.299886250 0.336230400 0.807796220 N2 N 0.535820180 1.039982140 0.899499490 N3 N 0.167327660 0.865300950 1.076434740 N4 N 0.210228320 0.409381050 0.709347620 N5 N 0.446162410 1.113132370 0.801050590 N6 N 0.077669630 0.938451200 0.977985830 #END data_T2_01904 loop_ _symmetry_equiv_pos_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 12.1634 _cell_length_b 14.405 _cell_length_c 13.7872 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117338830 0.539628930 0.161810560 C2 C 0.175732310 0.567455130 0.067946590 C3 C 0.287194130 0.556378300 0.048290470 C4 C 0.324577080 0.586244490 -0.041821010 C5 C 0.425924520 0.623509050 -0.177367520 C6 C 0.061397760 0.627558650 0.199680000 C7 C 0.076708930 0.667042090 0.290816510 C8 C 0.017909960 0.747472280 0.311523020 C9 C -0.058256790 0.878041670 0.380496330 C10 C 0.024721260 0.473664820 0.132091570 C11 C 0.009220000 0.383735570 0.166366350 C12 C -0.080391690 0.334719670 0.130191600 C13 C -0.213422280 0.226383250 0.094180850 C14 C -0.014502800 0.612457810 0.036473880 C15 C 0.103996970 0.607081330 -0.000249140 C16 C 0.141275140 0.636983300 -0.090428880 C17 C 0.252674990 0.625962750 -0.110175330 C18 C -0.010337950 0.667185240 0.131483850 C19 C -0.069211420 0.747647950 0.152095560 C20 C -0.053992190 0.787190900 0.243168660 C21 C -0.047014500 0.513291300 0.063895290 C22 C -0.136699570 0.464341150 0.027646320 C23 C -0.152293670 0.374437810 0.061837450 H1 H 0.173061700 0.508850690 0.214779420 H2 H 0.342589150 0.525766190 0.100958810 H3 H 0.132110360 0.636434330 0.343482350 H4 H 0.064628840 0.353133090 0.219029600 H5 H 0.498550920 0.561896920 -0.054875360 H6 H 0.055273220 0.794916430 0.455853850 H7 H -0.086759790 0.198324350 0.193715280 H8 H -0.070219700 0.643238320 -0.016498430 H9 H 0.085867080 0.667578440 -0.143097320 H10 H -0.124613210 0.778247400 0.099424720 H11 H -0.192094360 0.494946140 -0.025026830 H12 H 0.290005710 0.677096310 -0.253130910 H13 H -0.153274150 0.910115230 0.257599450 H14 H -0.295306550 0.313524580 -0.004538820 O1 O 0.501745130 0.633120730 -0.233347170 O2 O -0.080480900 0.939169900 0.437465770 O3 O -0.267021890 0.155583900 0.093155210 N1 N 0.428276520 0.585658770 -0.084259020 N2 N 0.013652730 0.803629630 0.393464810 N3 N -0.119221760 0.245599550 0.148288410 N4 N 0.315959640 0.647701850 -0.191033940 N5 N -0.098663680 0.865673170 0.286689670 N6 N -0.231538350 0.307642860 0.041513090 #END data_T2_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 28.7686 _cell_length_b 11.4806 _cell_length_c 30.1941 _cell_angle_alpha 90.0 _cell_angle_beta 150.0126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166507370 0.412619430 0.329548830 C2 C 0.155393830 0.512493460 0.287264160 C3 C 0.071872740 0.552059880 0.200552430 C4 C 0.076473240 0.644443290 0.174613710 C5 C 0.046488880 0.791876430 0.100197300 C6 C 0.233692250 0.325905160 0.363640400 C7 C 0.216020570 0.208540240 0.341155800 C8 C 0.286489470 0.143958720 0.379467010 C9 C 0.378067650 0.001710800 0.423632820 C10 C 0.217667330 0.463717830 0.411712550 C11 C 0.186503570 0.462274150 0.429631040 C12 C 0.243472270 0.513650110 0.508349960 C13 C 0.310132290 0.585418330 0.627089290 C14 C 0.323313090 0.506574550 0.437708750 C15 C 0.240712060 0.563614430 0.346114220 C16 C 0.245421260 0.656046930 0.320261110 C17 C 0.161989790 0.695683190 0.233600570 C18 C 0.319011020 0.377026400 0.422490760 C19 C 0.389570820 0.312528550 0.460865610 C20 C 0.372006210 0.195198510 0.438453900 C21 C 0.302986130 0.514839260 0.470562970 C22 C 0.360052900 0.566261650 0.549340180 C23 C 0.328988660 0.564889900 0.567336750 H1 H 0.100235660 0.372913340 0.283835120 H2 H 0.005982540 0.512581360 0.155108210 H3 H 0.150127810 0.169063380 0.295706240 H4 H 0.120607880 0.422798770 0.384175270 H5 H -0.060761110 0.689491900 0.038604850 H6 H 0.242803450 -0.033909110 0.334717950 H7 H 0.180597240 0.500495770 0.520966670 H8 H 0.389582000 0.546284220 0.483417740 H9 H 0.311314730 0.695531380 0.365717280 H10 H 0.455461800 0.352014570 0.506316560 H11 H 0.425941310 0.605748650 0.594785210 H12 H 0.187271780 0.838108580 0.209690690 H13 H 0.490837440 0.114706290 0.505805470 H14 H 0.428631250 0.649110290 0.692053560 O1 O 0.006318070 0.859145930 0.042814990 O2 O 0.405034180 -0.090996150 0.431748300 O3 O 0.323324340 0.610921180 0.676366530 N1 N 0.008202610 0.704127070 0.094848850 N2 N 0.292147810 0.027471710 0.371819000 N3 N 0.233974750 0.527311180 0.546045480 N4 N 0.141786350 0.784167890 0.186991110 N5 N 0.425731430 0.107512640 0.463960860 N6 N 0.367558470 0.607352400 0.638187520 #END data_T2_01906 loop_ _symmetry_equiv_pos_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 27.6076 _cell_length_b 12.3807 _cell_length_c 7.0985 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.897156360 0.171730070 0.207549360 C2 C 0.870477670 0.086053820 0.323056430 C3 C 0.853113410 -0.012132170 0.255569420 C4 C 0.829731320 -0.079294510 0.383700200 C5 C 0.789193700 -0.216791570 0.534766700 C6 C 0.868172820 0.276230760 0.230184350 C7 C 0.848863180 0.337989220 0.084585520 C8 C 0.823540780 0.430811020 0.134591200 C9 C 0.779429630 0.588570280 0.141473590 C10 C 0.945514500 0.190671100 0.307418510 C11 C 0.991236760 0.180443930 0.226783440 C12 C 1.030961360 0.201253030 0.341771070 C13 C 1.106900150 0.226100200 0.468587150 C14 C 0.886465750 0.226959400 0.555591320 C15 C 0.864660980 0.116104310 0.512426370 C16 C 0.841281390 0.048994270 0.640773200 C17 C 0.823901110 -0.049174240 0.573510440 C18 C 0.862355990 0.306281450 0.419555460 C19 C 0.837031010 0.399116100 0.469793420 C20 C 0.817710420 0.460931470 0.324401720 C21 C 0.939697750 0.220721700 0.496789840 C22 C 0.979404570 0.241570650 0.611989060 C23 C 1.025131200 0.231373260 0.531580900 H1 H 0.901673300 0.148385930 0.060458320 H2 H 0.857610990 -0.035339300 0.109319320 H3 H 0.853357420 0.314777950 -0.061664150 H4 H 0.995726990 0.157228170 0.080533940 H5 H 0.806320730 -0.225309420 0.246558760 H6 H 0.797386130 0.512006960 -0.113502880 H7 H 1.097180280 0.180140860 0.185979590 H8 H 0.881946510 0.250298190 0.702683870 H9 H 0.836794300 0.072202910 0.787027450 H10 H 0.832540620 0.422320730 0.616048080 H11 H 0.974910150 0.264771390 0.758243860 H12 H 0.789410610 -0.137948420 0.797086050 H13 H 0.780476760 0.599369920 0.437024100 H14 H 1.080270140 0.267504230 0.736506150 O1 O 0.768417420 -0.301038760 0.565781130 O2 O 0.756687550 0.667384150 0.092863440 O3 O 1.150445980 0.231486570 0.486219170 N1 N 0.808494800 -0.180537050 0.364512920 N2 N 0.800131450 0.509130150 0.027717720 N3 N 1.080552560 0.198741940 0.307831390 N4 N 0.799387580 -0.133486750 0.661011760 N5 N 0.791023920 0.556180200 0.324216680 N6 N 1.071445160 0.245791910 0.604330750 #END data_T2_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,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6947 _cell_length_b 13.2678 _cell_length_c 17.785 _cell_angle_alpha 90.0 _cell_angle_beta 120.6535 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349925060 0.948477290 0.822334620 C2 C 0.406115330 0.914354210 0.834027450 C3 C 0.450264330 0.977043130 0.848128140 C4 C 0.498117550 0.931151540 0.857185070 C5 C 0.584817860 0.893861770 0.876085100 C6 C 0.304540350 0.905702560 0.734503100 C7 C 0.263262320 0.961116910 0.664890590 C8 C 0.225667180 0.907945950 0.590222060 C9 C 0.154668450 0.857222760 0.454614320 C10 C 0.343615110 0.893258460 0.892353710 C11 C 0.335216180 0.938210840 0.955490320 C12 C 0.330513130 0.874576930 1.013606840 C13 C 0.320223080 0.804543400 1.123068780 C14 C 0.356497720 0.755282410 0.813369330 C15 C 0.409691440 0.809236640 0.829149460 C16 C 0.457538720 0.763220050 0.838205670 C17 C 0.501702010 0.825789600 0.852295800 C18 C 0.308116470 0.800584350 0.729624950 C19 C 0.270536910 0.747291590 0.654968050 C20 C 0.229251590 0.802583810 0.585332510 C21 C 0.347191290 0.788140170 0.887475700 C22 C 0.342490630 0.724386720 0.945567640 C23 C 0.334097550 0.769215210 1.008717620 H1 H 0.347148870 1.030127000 0.826123220 H2 H 0.447501410 1.058225130 0.851902740 H3 H 0.260501920 1.042299830 0.668662300 H4 H 0.332458510 1.019394900 0.959258380 H5 H 0.560049290 1.043110500 0.878256560 H6 H 0.166243020 1.009566260 0.492402720 H7 H 0.317822030 0.961340370 1.104377760 H8 H 0.359276980 0.673633450 0.809580020 H9 H 0.460299910 0.682035730 0.834445840 H10 H 0.273300530 0.666108170 0.651205360 H11 H 0.345256690 0.643204270 0.941800960 H12 H 0.570445730 0.737517830 0.864075520 H13 H 0.176638380 0.703973200 0.478221810 H14 H 0.328217240 0.655747380 1.090195500 O1 O 0.631706950 0.902361180 0.887872550 O2 O 0.114464520 0.858301500 0.381083340 O3 O 0.313560730 0.794961190 1.184876810 N1 N 0.548746550 0.970121450 0.871547420 N2 N 0.180390630 0.938746200 0.510620330 N3 N 0.322157080 0.893635310 1.083032500 N4 N 0.554345730 0.805537640 0.863910000 N5 N 0.185989980 0.774162390 0.502982620 N6 N 0.327756490 0.729051330 1.075395030 #END data_T2_01908 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 46.2665 _cell_length_b 16.4071 _cell_length_c 13.1867 _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 0.405255500 0.672402020 0.537302180 C2 C 0.388892900 0.698952940 0.632534410 C3 C 0.360683120 0.728299390 0.635668400 C4 C 0.349634950 0.749290660 0.730247610 C5 C 0.321752140 0.791698660 0.864880550 C6 C 0.432886810 0.723545670 0.534343400 C7 C 0.441677030 0.773586920 0.454897660 C8 C 0.467638350 0.815268530 0.466876750 C9 C 0.508057760 0.895849370 0.449063730 C10 C 0.414872320 0.584513520 0.556277010 C11 C 0.408505190 0.517646300 0.495297200 C12 C 0.419303150 0.442391300 0.525750980 C13 C 0.431735810 0.307154630 0.542038260 C14 C 0.435797570 0.657511980 0.699983410 C15 C 0.405510910 0.690851160 0.721049330 C16 C 0.394486310 0.711819370 0.815719700 C17 C 0.366291590 0.741170010 0.818968340 C18 C 0.449504920 0.715443960 0.622858920 C19 C 0.475480520 0.757106790 0.634950950 C20 C 0.484295030 0.807148120 0.555597660 C21 C 0.431490430 0.576411700 0.644792630 C22 C 0.442308530 0.501166400 0.675349430 C23 C 0.435959740 0.434270600 0.614471510 H1 H 0.392346930 0.678696640 0.468550530 H2 H 0.347849270 0.734547710 0.567305440 H3 H 0.428842140 0.779840430 0.386537820 H4 H 0.395669170 0.523906020 0.426940800 H5 H 0.305942890 0.792764050 0.715410420 H6 H 0.476507540 0.888107480 0.334724790 H7 H 0.406628970 0.349163270 0.419857530 H8 H 0.448704840 0.651220640 0.768738520 H9 H 0.407320740 0.705553640 0.884078820 H10 H 0.488313960 0.750846150 0.703313110 H11 H 0.455140990 0.494912070 0.743714850 H12 H 0.354253890 0.769211040 0.972736940 H13 H 0.524819030 0.864553410 0.592050220 H14 H 0.454940530 0.325610540 0.677183060 O1 O 0.301755150 0.817359790 0.914732150 O2 O 0.525782200 0.942579150 0.414721950 O3 O 0.433998170 0.234712440 0.526545280 N1 N 0.322932140 0.779824070 0.760211320 N2 N 0.482473880 0.869016220 0.404129480 N3 N 0.417118430 0.364902730 0.483743900 N4 N 0.348951130 0.767138920 0.898800220 N5 N 0.508492820 0.856331530 0.542718670 N6 N 0.443137350 0.352217780 0.622333240 #END data_T2_01909 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 18.6995 _cell_length_b 8.8851 _cell_length_c 25.6738 _cell_angle_alpha 90.0 _cell_angle_beta 41.9101 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734997950 0.280835410 0.761148970 C2 C 0.732773170 0.219410220 0.706705280 C3 C 0.742403600 0.068897530 0.687222230 C4 C 0.738339050 0.035819550 0.636498350 C5 C 0.736839800 -0.076505370 0.556505620 C6 C 0.824942850 0.397602410 0.713862910 C7 C 0.912104630 0.396949840 0.700389350 C8 C 0.985578940 0.513774380 0.655684330 C9 C 1.127166450 0.678102610 0.586811240 C10 C 0.630587480 0.368407940 0.824895300 C11 C 0.554307390 0.343166690 0.904779500 C12 C 0.464297400 0.435386250 0.953453600 C13 C 0.304157300 0.554298150 1.056919380 C14 C 0.710612650 0.489819300 0.705590760 C15 C 0.719505040 0.333118760 0.676476110 C16 C 0.715414480 0.300195560 0.625731960 C17 C 0.725040010 0.149792370 0.606198930 C18 C 0.811674800 0.511311640 0.683633430 C19 C 0.885115220 0.628250080 0.638898360 C20 C 0.972280200 0.627747480 0.625384640 C21 C 0.617319240 0.482117180 0.794665900 C22 C 0.527318360 0.574465760 0.843288760 C23 C 0.450998330 0.549358880 0.923154300 H1 H 0.745304960 0.192509840 0.784627420 H2 H 0.752640620 -0.018915960 0.710576450 H3 H 0.922346460 0.309130210 0.723738320 H4 H 0.564555180 0.255340080 0.928122270 H5 H 0.754938100 -0.202764590 0.615392250 H6 H 1.112276850 0.488089080 0.643144090 H7 H 0.358810750 0.374719490 1.073519030 H8 H 0.700307800 0.578138270 0.682108570 H9 H 0.705157180 0.388017470 0.602393500 H10 H 0.874862670 0.716066010 0.615554740 H11 H 0.517072060 0.662275400 0.819938880 H12 H 0.716365630 0.127803020 0.527511340 H13 H 1.073703760 0.818659170 0.555264350 H14 H 0.320239370 0.705289500 0.985638120 O1 O 0.739683650 -0.170004600 0.520697290 O2 O 1.209017180 0.737395830 0.557155510 O3 O 0.219385910 0.588478540 1.122421810 N1 N 0.745198590 -0.099174500 0.605587030 N2 N 1.079456560 0.547028660 0.631536150 N3 N 0.374695210 0.441015580 1.034101610 N4 N 0.724424350 0.078860250 0.558256940 N5 N 1.058682800 0.725063030 0.584205570 N6 N 0.353921090 0.619050090 0.986771190 #END data_T2_01910 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 12.535 _cell_length_b 17.87 _cell_length_c 30.2553 _cell_angle_alpha 90.0 _cell_angle_beta 34.399 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238037940 0.175134770 0.558234010 C2 C 0.399230910 0.134883630 0.479307230 C3 C 0.401374280 0.059829690 0.466299630 C4 C 0.562029120 0.033728100 0.389871220 C5 C 0.789352670 -0.035825760 0.276502670 C6 C 0.323958130 0.208683650 0.570804230 C7 C 0.262810300 0.195691670 0.634746880 C8 C 0.360148220 0.231672890 0.635287810 C9 C 0.470597660 0.276700480 0.663972390 C10 C 0.183739910 0.241421090 0.547438380 C11 C 0.004710570 0.255938800 0.591712510 C12 C -0.015857470 0.319431650 0.572576050 C13 C -0.123010520 0.415231920 0.564940920 C14 C 0.520015730 0.262258950 0.445412560 C15 C 0.552655080 0.182288100 0.417921060 C16 C 0.713459760 0.156256540 0.341431850 C17 C 0.715809980 0.081242770 0.328342290 C18 C 0.477383460 0.256088370 0.509417660 C19 C 0.574899230 0.292119420 0.509877670 C20 C 0.513929670 0.279187580 0.573758790 C21 C 0.337165270 0.288825840 0.486051710 C22 C 0.316797850 0.352366030 0.466844080 C23 C 0.137922970 0.366946250 0.511047290 H1 H 0.118870490 0.138311630 0.605913750 H2 H 0.282870940 0.023223830 0.513710480 H3 H 0.144316340 0.159081260 0.682154940 H4 H -0.113772480 0.219323130 0.639117530 H5 H 0.531664820 -0.083224140 0.384771570 H6 H 0.239831220 0.202900430 0.739504870 H7 H -0.303594640 0.329711770 0.648828250 H8 H 0.639190700 0.299077960 0.397729690 H9 H 0.831938570 0.192872060 0.294024180 H10 H 0.693387250 0.328730490 0.462467300 H11 H 0.435296810 0.388972110 0.419430830 H12 H 0.977692520 0.054587660 0.206312470 H13 H 0.685856630 0.340713700 0.561046800 H14 H 0.142432480 0.467524560 0.470370120 O1 O 0.872426700 -0.087355180 0.230885880 O2 O 0.489108270 0.288457660 0.696808910 O3 O -0.224637280 0.455009350 0.577704540 N1 N 0.610284890 -0.036368150 0.356928820 N2 N 0.337325320 0.231260310 0.688735900 N3 N -0.170997660 0.349889790 0.603934650 N4 N 0.850502850 0.037853610 0.260815730 N5 N 0.577544200 0.305481730 0.592622560 N6 N 0.069221180 0.424111360 0.507821200 #END data_T2_01911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.6238 _cell_length_b 9.7998 _cell_length_c 44.4933 _cell_angle_alpha 90.0 _cell_angle_beta 68.1486 _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 0.072542170 0.536180380 0.668868230 C2 C 0.108604830 0.577810910 0.633775980 C3 C 0.106440780 0.513642930 0.606318560 C4 C 0.142872210 0.567336200 0.576415380 C5 C 0.193270930 0.614956910 0.522291100 C6 C 0.119685940 0.511809940 0.684319480 C7 C 0.126848480 0.392122000 0.699368510 C8 C 0.172603640 0.390292550 0.711983910 C9 C 0.240201310 0.335452650 0.736331670 C10 C 0.036277990 0.662346570 0.685544010 C11 C -0.026693940 0.669250720 0.701610800 C12 C -0.051090330 0.794044990 0.715241510 C13 C -0.112963620 0.972902790 0.741461390 C14 C 0.141196920 0.745898770 0.664530210 C15 C 0.145959870 0.691918970 0.631415720 C16 C 0.182426000 0.745753860 0.601517400 C17 C 0.180314080 0.681709580 0.574049620 C18 C 0.157041310 0.625918600 0.681959190 C19 C 0.202834530 0.624235380 0.694567230 C20 C 0.210045740 0.504665910 0.709618130 C21 C 0.073633320 0.776455440 0.683183690 C22 C 0.049291750 0.901362620 0.696809580 C23 C -0.013648570 0.908418160 0.712875790 H1 H 0.043527950 0.447546800 0.670700470 H2 H 0.077585780 0.425524310 0.608143360 H3 H 0.097996730 0.303999420 0.701191140 H4 H -0.055541820 0.581123200 0.703430980 H5 H 0.131670700 0.451297760 0.537924480 H6 H 0.174631270 0.195415970 0.733882060 H7 H -0.148687060 0.779001880 0.738570020 H8 H 0.170213260 0.834530450 0.662695800 H9 H 0.211270310 0.833888580 0.599696290 H10 H 0.231682050 0.712366170 0.692743990 H11 H 0.078143250 0.989488420 0.694984030 H12 H 0.240267580 0.783027170 0.531062740 H13 H 0.283227520 0.527146080 0.727021070 H14 H -0.040089970 1.110730740 0.731708900 O1 O 0.210764350 0.609674560 0.493055120 O2 O 0.267185280 0.273596910 0.750435830 O3 O -0.157471260 1.040100310 0.756589140 N1 N 0.151609190 0.529383250 0.544885570 N2 N 0.191799780 0.290028290 0.728177420 N3 N -0.110623910 0.835891450 0.732571170 N4 N 0.210096370 0.708043700 0.541190080 N5 N 0.250287290 0.468688420 0.724481760 N6 N -0.052136490 1.014552000 0.728875520 #END data_T2_01912 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4707 _cell_length_b 13.5728 _cell_length_c 26.5818 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358832530 0.041322760 0.885184210 C2 C 0.321602010 0.028235080 0.831741550 C3 C 0.309232490 0.102805490 0.796439730 C4 C 0.274378920 0.075697710 0.749669470 C5 C 0.219848880 0.070064860 0.668357170 C6 C 0.285112940 -0.000897660 0.920345840 C7 C 0.242042250 0.049175020 0.959562090 C8 C 0.176490050 -0.002441060 0.987328620 C9 C 0.065318370 -0.053306360 1.043578040 C10 C 0.442455880 -0.027095040 0.889522120 C11 C 0.531692640 0.000956300 0.902800010 C12 C 0.598480440 -0.072683720 0.904617560 C13 C 0.731554850 -0.164195450 0.912972800 C14 C 0.318853450 -0.139599730 0.864795670 C15 C 0.299849460 -0.070205090 0.820648210 C16 C 0.264984790 -0.097434840 0.773874270 C17 C 0.252575830 -0.022971310 0.738550310 C18 C 0.263360090 -0.099338410 0.909252420 C19 C 0.197794060 -0.151067350 0.936996280 C20 C 0.154686640 -0.101110240 0.976209470 C21 C 0.420703150 -0.125535880 0.878428650 C22 C 0.487444530 -0.199284960 0.880234410 C23 C 0.576677460 -0.171352550 0.893498440 H1 H 0.375727020 0.117786490 0.893799520 H2 H 0.326041750 0.178828770 0.805008350 H3 H 0.258846030 0.125200700 0.968128390 H4 H 0.548489810 0.076984800 0.911363770 H5 H 0.261524560 0.203082100 0.701942430 H6 H 0.120058730 0.090132350 1.045461230 H7 H 0.729992980 -0.011380230 0.925879930 H8 H 0.301955610 -0.216061400 0.856177600 H9 H 0.248194620 -0.173463760 0.765307580 H10 H 0.180998480 -0.227093940 0.928427340 H11 H 0.470642170 -0.275308920 0.871663160 H12 H 0.198286480 -0.083098320 0.669692230 H13 H 0.056821660 -0.196048900 1.013212010 H14 H 0.666754410 -0.297561220 0.893630780 O1 O 0.195756000 0.094198230 0.626523970 O2 O 0.009958330 -0.054157630 1.077716880 O3 O 0.811066430 -0.187484620 0.920648380 N1 N 0.253983170 0.130002110 0.706726030 N2 N 0.121648200 0.024354800 1.028044120 N3 N 0.692162360 -0.070602960 0.916205420 N4 N 0.219925050 -0.024126850 0.689357010 N5 N 0.087589550 -0.129774020 1.010674940 N6 N 0.658103960 -0.224731970 0.898836190 #END data_T2_01913 loop_ _symmetry_equiv_pos_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 11.6259 _cell_length_b 22.2099 _cell_length_c 10.5301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578167520 0.362941660 0.258832330 C2 C 0.586702560 0.340589710 0.395913980 C3 C 0.626495850 0.284365110 0.434328100 C4 C 0.627570750 0.272609820 0.564090600 C5 C 0.646437640 0.231491410 0.763704270 C6 C 0.452587440 0.381151460 0.238725840 C7 C 0.379573720 0.359035140 0.144944950 C8 C 0.267823300 0.381401510 0.142477430 C9 C 0.078480380 0.403260480 0.098047880 C10 C 0.648122320 0.421208240 0.252973790 C11 C 0.739551790 0.432763710 0.171210320 C12 C 0.792289930 0.488807030 0.180770610 C13 C 0.906529310 0.572818480 0.158545160 C14 C 0.509286540 0.442082340 0.421324110 C15 C 0.549224370 0.383650320 0.484325740 C16 C 0.550260250 0.371956030 0.614169640 C17 C 0.590005520 0.315770530 0.652707950 C18 C 0.415108860 0.424212290 0.327138210 C19 C 0.303337400 0.446626900 0.324788600 C20 C 0.230257650 0.424562230 0.231094980 C21 C 0.610643920 0.464269120 0.341386280 C22 C 0.663315640 0.520354960 0.351052840 C23 C 0.754724800 0.531967680 0.269387710 H1 H 0.607278230 0.329493190 0.190162160 H2 H 0.655449190 0.251113330 0.366042080 H3 H 0.408523950 0.325779880 0.076664870 H4 H 0.768498030 0.399504360 0.102936870 H5 H 0.692237990 0.183351280 0.599394620 H6 H 0.172275690 0.340610890 -0.010023520 H7 H 0.930362370 0.495831920 0.045386420 H8 H 0.480175400 0.475527880 0.490000460 H9 H 0.521324450 0.405216150 0.682446640 H10 H 0.274398490 0.479883600 0.393071370 H11 H 0.634372250 0.553607760 0.419341930 H12 H 0.583283260 0.308534880 0.856421360 H13 H 0.063320930 0.465795530 0.247001200 H14 H 0.821405940 0.621016090 0.302411470 O1 O 0.667229200 0.196867190 0.849468870 O2 O -0.015702310 0.403422730 0.049029280 O3 O 0.980001180 0.607291170 0.121818500 N1 N 0.661033580 0.222353620 0.633630520 N2 N 0.174663020 0.369445650 0.063600820 N3 N 0.883739170 0.514643270 0.115402930 N4 N 0.602353680 0.289774150 0.772057900 N5 N 0.115982750 0.436865910 0.202028710 N6 N 0.825059180 0.582063670 0.253830940 #END data_T2_01914 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 23.4731 _cell_length_b 23.0072 _cell_length_c 10.0851 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.904023810 0.329851870 0.284630920 C2 C 0.853941870 0.338141760 0.189444050 C3 C 0.811787630 0.297335960 0.162016140 C4 C 0.769660370 0.313300750 0.072082950 C5 C 0.691901450 0.317974050 -0.066635170 C6 C 0.957933420 0.341003750 0.203297480 C7 C 1.003240180 0.302601260 0.187503820 C8 C 1.048594570 0.320973810 0.109220540 C9 C 1.132285380 0.330093200 -0.007977850 C10 C 0.900236480 0.379493640 0.385145960 C11 C 0.897005460 0.373454340 0.522252740 C12 C 0.893805300 0.424196840 0.596904880 C13 C 0.887880960 0.493057870 0.761961310 C14 C 0.904086420 0.430869140 0.173463400 C15 C 0.853976000 0.393105390 0.128957880 C16 C 0.811856920 0.409139280 0.038979020 C17 C 0.769694540 0.368392180 0.011456190 C18 C 0.957967570 0.395967710 0.142810730 C19 C 1.003309390 0.414405730 0.064465290 C20 C 1.048628810 0.376065280 0.048593320 C21 C 0.900270550 0.434457660 0.324659300 C22 C 0.897074770 0.485258130 0.399214720 C23 C 0.893839480 0.479288150 0.536278340 H1 H 0.903996030 0.287158590 0.331610050 H2 H 0.811761120 0.254889860 0.208743280 H3 H 1.003211900 0.260153330 0.234222280 H4 H 0.896975310 0.331004160 0.568960940 H5 H 0.709778320 0.243352310 0.046273250 H6 H 1.112953350 0.254449810 0.099985700 H7 H 0.889188300 0.403640910 0.804849770 H8 H 0.904111610 0.473561090 0.126478030 H9 H 0.811882760 0.451590880 -0.007722160 H10 H 1.003333510 0.456855520 0.017755580 H11 H 0.897097340 0.527705780 0.352494670 H12 H 0.709877380 0.403139910 -0.129569480 H13 H 1.113053340 0.414237900 -0.075855090 H14 H 0.889288630 0.563428630 0.629007080 O1 O 0.648950900 0.305343250 -0.126499620 O2 O 1.178497490 0.319921980 -0.055938600 O3 O 0.884589830 0.515873460 0.869849150 N1 N 0.722350620 0.283910690 0.023207670 N2 N 1.099471250 0.294287870 0.073433710 N3 N 0.890183820 0.433838680 0.732752080 N4 N 0.722404000 0.369967940 -0.071496110 N5 N 1.099524540 0.380344990 -0.021270910 N6 N 0.890237010 0.519895950 0.638047700 #END data_T2_01915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6318 _cell_length_b 11.9434 _cell_length_c 22.4304 _cell_angle_alpha 90.0 _cell_angle_beta 60.9933 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077027510 0.085081150 0.928866140 C2 C 0.141245630 0.079814330 0.935284760 C3 C 0.145295320 0.043577690 0.992166990 C4 C 0.208709760 0.045100430 0.987875790 C5 C 0.299829920 0.031446230 1.006671500 C6 C 0.070846230 0.206348600 0.910635020 C7 C 0.015688840 0.276543170 0.946791210 C8 C 0.019881830 0.384513910 0.921763830 C9 C 0.001704030 0.567300040 0.902286200 C10 C 0.091211330 0.015003350 0.866232240 C11 C 0.053194360 -0.075720710 0.865058600 C12 C 0.074534980 -0.128712740 0.802694640 C13 C 0.088007230 -0.243001530 0.714309800 C14 C 0.182637140 0.152254750 0.820008210 C15 C 0.198707870 0.116363530 0.876054980 C16 C 0.262181280 0.117923610 0.871685800 C17 C 0.266305620 0.081734530 0.928508310 C18 C 0.128308860 0.242898180 0.851404920 C19 C 0.132576100 0.350889800 0.826308830 C20 C 0.077477780 0.421148410 0.862396300 C21 C 0.148674040 0.051552770 0.807002070 C22 C 0.170080910 -0.001374250 0.744576900 C23 C 0.132130700 -0.092078760 0.743327250 H1 H 0.032395260 0.056692120 0.974873660 H2 H 0.100915540 0.015341840 1.037906650 H3 H -0.028688910 0.248310550 0.992533900 H4 H 0.008818820 -0.103949180 0.910804830 H5 H 0.201939530 -0.014312530 1.081592150 H6 H -0.070998260 0.476258780 0.986023210 H7 H 0.008022430 -0.265579240 0.813937830 H8 H 0.227271720 0.180644410 0.774003120 H9 H 0.306558940 0.146141990 0.825938310 H10 H 0.176955750 0.379111420 0.780564280 H11 H 0.214462650 0.026851970 0.698835780 H12 H 0.368991130 0.091941480 0.909402300 H13 H 0.096052590 0.582512770 0.813832470 H14 H 0.175073290 -0.159323610 0.641747550 O1 O 0.334246380 0.013790400 1.033443330 O2 O -0.024242480 0.658118590 0.907915110 O3 O 0.079550970 -0.316242850 0.681895330 N1 N 0.230423530 0.015352570 1.034039450 N2 N -0.024874620 0.474231490 0.944651070 N3 N 0.049027540 -0.219647320 0.783681630 N4 N 0.320392880 0.072577950 0.941302650 N5 N 0.065094910 0.531457240 0.851914480 N6 N 0.138997170 -0.162421830 0.690944880 #END data_T2_01916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.3224 _cell_length_b 15.5608 _cell_length_c 14.1968 _cell_angle_alpha 90.0 _cell_angle_beta 68.9161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100478550 0.667543090 0.819605670 C2 C 0.157962570 0.677616300 0.831046310 C3 C 0.201760320 0.617814260 0.801928180 C4 C 0.250972310 0.639138250 0.818811500 C5 C 0.339433920 0.643065160 0.829906560 C6 C 0.055908630 0.678633680 0.925404820 C7 C 0.013876620 0.619681060 0.975656210 C8 C -0.022762630 0.641860970 1.071920100 C9 C -0.092743730 0.647371970 1.229502170 C10 C 0.094140380 0.745102860 0.758316240 C11 C 0.084278760 0.742039860 0.668052390 C12 C 0.079822730 0.820121470 0.623763220 C13 C 0.069242100 0.928804130 0.521939400 C14 C 0.110093390 0.811900050 0.901440780 C15 C 0.163193930 0.756161130 0.875572830 C16 C 0.212401720 0.777584850 0.892501060 C17 C 0.256215870 0.717865710 0.863441490 C18 C 0.061140020 0.757178960 0.969931750 C19 C 0.024518260 0.779453290 1.066230010 C20 C -0.017519110 0.720588470 1.116550460 C21 C 0.099371820 0.823648240 0.802843070 C22 C 0.094920250 0.901811130 0.758625890 C23 C 0.085066260 0.898848760 0.668393050 H1 H 0.096416680 0.606532900 0.785020620 H2 H 0.197718960 0.557158060 0.767531860 H3 H 0.009837830 0.559021870 0.941263400 H4 H 0.080242780 0.681377040 0.633663930 H5 H 0.312044550 0.537062490 0.767769270 H6 H -0.083618640 0.541009280 1.133595470 H7 H 0.064693240 0.798655730 0.485818330 H8 H 0.114158390 0.872908140 0.936027060 H9 H 0.216441210 0.838250240 0.926880990 H10 H 0.028560220 0.840115740 1.100613430 H11 H 0.098964720 0.962470050 0.793014040 H12 H 0.327253070 0.765404160 0.897214610 H13 H -0.068411230 0.769351760 1.263040580 H14 H 0.079900540 1.026997590 0.615264920 O1 O 0.386837560 0.623495950 0.823710340 O2 O -0.132843920 0.628684530 1.304193660 O3 O 0.061961220 0.967084480 0.453377000 N1 N 0.301701600 0.595466310 0.799437050 N2 N -0.068391160 0.599152760 1.141631760 N3 N 0.070319220 0.840150200 0.535730090 N4 N 0.309892430 0.718444930 0.869152630 N5 N -0.060200140 0.722131170 1.211347730 N6 N 0.078510310 0.963128840 0.605445830 #END data_T2_01917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.0987 _cell_length_b 30.1955 _cell_length_c 16.8312 _cell_angle_alpha 90.0 _cell_angle_beta 154.3225 _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 0.416291160 0.843953420 0.506882900 C2 C 0.638445630 0.855620000 0.595723760 C3 C 0.892874970 0.844178030 0.772217510 C4 C 1.067009510 0.857977790 0.827782700 C5 C 1.423476070 0.872434470 0.983154880 C6 C 0.290225760 0.887906090 0.447585710 C7 C 0.251812250 0.903622590 0.499507840 C8 C 0.133014370 0.944583860 0.430455340 C9 C -0.051156940 1.009162440 0.355825950 C10 C 0.222418840 0.819036410 0.330145120 C11 C 0.127072120 0.776837630 0.283353390 C12 C -0.048652610 0.759868350 0.115573420 C13 C -0.337875620 0.717530090 -0.141261400 C14 C 0.273321660 0.888857510 0.291658150 C15 C 0.560655290 0.880052340 0.478619470 C16 C 0.734639730 0.893876680 0.534012140 C17 C 0.989038420 0.882466910 0.710406180 C18 C 0.212435140 0.912338650 0.330480850 C19 C 0.093575850 0.953321770 0.261300230 C20 C 0.055043290 0.969073150 0.313078820 C21 C 0.144628210 0.843468920 0.213040100 C22 C -0.031163520 0.826536600 0.045147150 C23 C -0.126623680 0.784357410 -0.001802950 H1 H 0.476722540 0.824976150 0.597847730 H2 H 0.952935450 0.825305150 0.862644480 H3 H 0.311890320 0.884751410 0.589946240 H4 H 0.187170340 0.757968570 0.373805140 H5 H 1.445401460 0.836410030 1.104035170 H6 H 0.095347810 0.961582570 0.529698830 H7 H -0.167082020 0.694592840 0.074647460 H8 H 0.212907070 0.907835560 0.200703220 H9 H 0.674545590 0.912742360 0.443558660 H10 H 0.033498900 0.972189140 0.170857940 H11 H -0.091221420 0.845406240 -0.045282370 H12 H 1.219254010 0.907438570 0.763595670 H13 H -0.130805530 1.032610910 0.189255810 H14 H -0.393233850 0.765621810 -0.265794080 O1 O 1.641857580 0.873655980 1.101365840 O2 O -0.131376130 1.038059260 0.346995170 O3 O -0.476031230 0.687384680 -0.250670330 N1 N 1.329401510 0.852437070 0.990938630 N2 N 0.066613320 0.969524710 0.453733580 N3 N -0.178918330 0.719793350 0.028062120 N4 N 1.207604260 0.890691030 0.807586980 N5 N -0.055182560 1.007778850 0.270382810 N6 N -0.300714510 0.758047410 -0.155289050 #END data_T2_01918 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 16.8914 _cell_length_b 18.9755 _cell_length_c 21.014 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546993900 0.455688980 0.179754440 C2 C 0.627247490 0.450469730 0.146359230 C3 C 0.674227190 0.506933800 0.127365630 C4 C 0.745598660 0.491098240 0.097582190 C5 C 0.866670170 0.493439650 0.047310230 C6 C 0.488446100 0.414875580 0.138209950 C7 C 0.418689270 0.441405580 0.112353570 C8 C 0.373296310 0.395626170 0.075712810 C9 C 0.278874300 0.342705070 0.012795170 C10 C 0.554953510 0.413745860 0.241588870 C11 C 0.541150840 0.439333890 0.302658650 C12 C 0.551732160 0.392614860 0.352964570 C13 C 0.560620390 0.337960560 0.450514770 C14 C 0.590370730 0.327041630 0.160577510 C15 C 0.650848760 0.380472530 0.135925130 C16 C 0.722235480 0.364550230 0.106141200 C17 C 0.769254850 0.420938310 0.087123850 C18 C 0.512047520 0.344877930 0.127775690 C19 C 0.466698230 0.299020550 0.091128870 C20 C 0.396952460 0.325466100 0.065254270 C21 C 0.578555030 0.343748180 0.231154670 C22 C 0.589159380 0.296949650 0.281433950 C23 C 0.575388290 0.322455060 0.342506300 H1 H 0.528663630 0.510059590 0.187857640 H2 H 0.655999190 0.560991840 0.135430860 H3 H 0.400464110 0.495465150 0.120414530 H4 H 0.522928710 0.493395250 0.310714500 H5 H 0.807184520 0.586560560 0.072859420 H6 H 0.269052040 0.448560670 0.041266430 H7 H 0.527008460 0.444222770 0.441992720 H8 H 0.608704770 0.272672570 0.152471450 H9 H 0.740462950 0.310489560 0.098089620 H10 H 0.484928430 0.244961380 0.083073090 H11 H 0.607392240 0.242892070 0.273373020 H12 H 0.875797230 0.383068150 0.042525820 H13 H 0.337663420 0.245067620 0.010933730 H14 H 0.595619530 0.240729780 0.411658990 O1 O 0.926998100 0.514104910 0.022436260 O2 O 0.220192180 0.332848670 -0.019052510 O3 O 0.559010470 0.327154160 0.507273570 N1 N 0.805386920 0.533572580 0.073135280 N2 N 0.302031060 0.404492260 0.043575940 N3 N 0.543294400 0.400428620 0.418405970 N4 N 0.842339780 0.423977140 0.056798560 N5 N 0.338984130 0.294896870 0.027238810 N6 N 0.580247590 0.290833150 0.402069020 #END data_T2_01919 loop_ _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 19.7471 _cell_length_b 12.4597 _cell_length_c 11.5559 _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 0.921483850 0.408053360 0.729777800 C2 C 0.920250050 0.432025500 0.859584790 C3 C 0.975145880 0.424919720 0.934729050 C4 C 0.963592470 0.450240460 1.050305490 C5 C 0.971279450 0.482793980 1.245974340 C6 C 0.867557180 0.322010720 0.709183070 C7 C 0.878136440 0.222366620 0.657844600 C8 C 0.822254860 0.155137100 0.646900100 C9 C 0.748134390 0.016897830 0.609058470 C10 C 0.895790270 0.509599970 0.669720080 C11 C 0.930120800 0.567712830 0.585235290 C12 C 0.897999370 0.658282190 0.541144570 C13 C 0.867731880 0.811278280 0.442134040 C14 C 0.803247690 0.465760220 0.801667760 C15 C 0.855917600 0.463423910 0.898699960 C16 C 0.844285150 0.488788250 1.014294810 C17 C 0.899110460 0.481711920 1.089511620 C18 C 0.803224310 0.353409180 0.748298590 C19 C 0.747274400 0.286235880 0.737411420 C20 C 0.757772680 0.186608300 0.686106420 C21 C 0.831457390 0.540998620 0.708835650 C22 C 0.799259430 0.631581490 0.664801620 C23 C 0.833517500 0.689753630 0.580350540 H1 H 0.971454300 0.383664260 0.699399100 H2 H 1.024830390 0.400679410 0.904511740 H3 H 0.927821890 0.198122560 0.627635330 H4 H 0.979807300 0.543464000 0.555035210 H5 H 1.055588580 0.433278480 1.148535610 H6 H 0.851297490 0.006754230 0.565426730 H7 H 0.960795420 0.734014210 0.412634690 H8 H 0.753278580 0.490148100 0.832054020 H9 H 0.794600860 0.513046690 1.044496200 H10 H 0.697591010 0.310490550 0.767620670 H11 H 0.749576840 0.655831110 0.695019690 H12 H 0.868564460 0.524558430 1.262249720 H13 H 0.664272790 0.098034510 0.679138310 H14 H 0.773770530 0.825292890 0.526347070 O1 O 0.993328970 0.492081620 1.343203650 O2 O 0.725004530 -0.068124070 0.577316230 O3 O 0.868826580 0.887088640 0.376646590 N1 N 1.005996910 0.451632640 1.146354200 N2 N 0.814907730 0.052661520 0.600937550 N3 N 0.917320920 0.732907060 0.457992890 N4 N 0.905270860 0.500793640 1.207597280 N5 N 0.714181680 0.101822150 0.662181290 N6 N 0.816594820 0.782068050 0.519236610 #END data_T2_01920 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 31.3575 _cell_length_b 12.4729 _cell_length_c 13.0251 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633925570 0.640831070 0.082065970 C2 C 0.607446980 0.537846960 0.083883260 C3 C 0.595292970 0.477954560 -0.001391770 C4 C 0.571129040 0.386291090 0.016465010 C5 C 0.531766170 0.230993510 0.004390090 C6 C 0.607185900 0.725988510 0.136825380 C7 C 0.594806440 0.824330810 0.096072610 C8 C 0.570421600 0.890938670 0.158467060 C9 C 0.530657540 1.027735810 0.228589380 C10 C 0.672546600 0.620014430 0.150985800 C11 C 0.715124500 0.629206140 0.122127740 C12 C 0.745709770 0.606633080 0.196415890 C13 C 0.807397760 0.578832520 0.288487570 C14 C 0.612571510 0.584328960 0.265578360 C15 C 0.595828290 0.507104220 0.183732620 C16 C 0.571658920 0.415419550 0.201715020 C17 C 0.559483340 0.355476820 0.116546490 C18 C 0.595567060 0.695245630 0.236675350 C19 C 0.571172100 0.761794940 0.299181450 C20 C 0.558775760 0.860124490 0.258548710 C21 C 0.660927790 0.589271390 0.250835830 C22 C 0.691490220 0.566670830 0.325235470 C23 C 0.734064120 0.575818880 0.296497160 H1 H 0.642949320 0.664707990 0.004507360 H2 H 0.604270730 0.501697070 -0.078503330 H3 H 0.603781290 0.848070170 0.018958200 H4 H 0.724095910 0.652942240 0.045010020 H5 H 0.556385820 0.307923520 -0.126431290 H6 H 0.555374690 1.037347430 0.078827440 H7 H 0.808725770 0.626353360 0.133654850 H8 H 0.603545730 0.560447400 0.343134300 H9 H 0.562690130 0.391675600 0.278832220 H10 H 0.562200460 0.738047980 0.376295870 H11 H 0.682515100 0.542921120 0.402346860 H12 H 0.522608420 0.218549460 0.163845810 H13 H 0.521597920 0.947975010 0.369105600 H14 H 0.774948340 0.536981500 0.423932800 O1 O 0.513244350 0.153741230 -0.029912120 O2 O 0.511920760 1.111796300 0.239686220 O3 O 0.844679390 0.571970100 0.311693660 N1 N 0.554008930 0.309875410 -0.049434890 N2 N 0.553057880 0.992161840 0.142556010 N3 N 0.790037430 0.607758630 0.193849480 N4 N 0.535817440 0.261741060 0.106900420 N5 N 0.534866120 0.944027270 0.298891180 N6 N 0.771845770 0.559623860 0.350184830 #END data_T2_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 17.962 _cell_length_b 8.1707 _cell_length_c 25.8977 _cell_angle_alpha 90.0 _cell_angle_beta 127.4957 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134031110 0.369797130 0.181086200 C2 C 0.175112670 0.375829350 0.143894490 C3 C 0.182730220 0.514552450 0.116208400 C4 C 0.222374190 0.494497790 0.084265760 C5 C 0.281542480 0.526805180 0.027156110 C6 C 0.055245430 0.242744540 0.146259080 C7 C -0.037958200 0.269540090 0.120552370 C8 C -0.099152120 0.137527480 0.090597100 C9 C -0.226075210 -0.036784750 0.037165100 C10 C 0.210714890 0.297615580 0.247950690 C11 C 0.248263180 0.370578710 0.307748990 C12 C 0.317857430 0.284752870 0.363318300 C13 C 0.432319420 0.195686350 0.467729170 C14 C 0.191016400 0.087271910 0.173535940 C15 C 0.206118420 0.222107000 0.139786490 C16 C 0.245800100 0.201860870 0.107852070 C17 C 0.253452090 0.340418100 0.080148230 C18 C 0.086251270 0.089021200 0.142150940 C19 C 0.025112400 -0.043154630 0.112195890 C20 C -0.068074420 -0.016552610 0.086479370 C21 C 0.241720910 0.143892190 0.243842630 C22 C 0.311333230 0.057885610 0.299392460 C23 C 0.348935290 0.130673500 0.359200810 H1 H 0.109947710 0.489201820 0.184275460 H2 H 0.158790570 0.633272410 0.119388190 H3 H -0.061899780 0.388263170 0.123727540 H4 H 0.224319010 0.489305290 0.310918640 H5 H 0.226417740 0.725048880 0.045816610 H6 H -0.238305120 0.209076770 0.054985990 H7 H 0.364463700 0.421921480 0.449159820 H8 H 0.215100000 -0.032128880 0.170343430 H9 H 0.269752770 0.083139150 0.104686410 H10 H 0.049063150 -0.161873320 0.109025680 H11 H 0.335281040 -0.060830190 0.296216720 H12 H 0.316556260 0.278154850 0.033873910 H13 H -0.148166750 -0.237818860 0.043044330 H14 H 0.454600820 -0.024974490 0.437217140 O1 O 0.305636280 0.587190280 -0.003244660 O2 O -0.304743610 -0.090510110 0.008805820 O3 O 0.486959640 0.189057150 0.526524860 N1 N 0.240179970 0.604299380 0.051950620 N2 N -0.194518220 0.121672280 0.060519130 N3 N 0.369279060 0.320740230 0.429221930 N4 N 0.288726170 0.363614510 0.045518740 N5 N -0.145972240 -0.119012490 0.054086830 N6 N 0.417825350 0.080055320 0.422789810 #END data_T2_01922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.6372 _cell_length_b 7.1211 _cell_length_c 40.0639 _cell_angle_alpha 90.0 _cell_angle_beta 46.8952 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435443510 1.105604590 0.944768950 C2 C 0.501063870 1.025085040 0.903760600 C3 C 0.559234950 1.119095700 0.877791060 C4 C 0.613870260 1.020933620 0.841703830 C5 C 0.716252580 0.923680160 0.779509690 C6 C 0.394208180 1.085759960 0.933568450 C7 C 0.362513660 1.230808280 0.932662370 C8 C 0.327258660 1.183686810 0.921649330 C9 C 0.263741600 1.180627050 0.905736950 C10 C 0.406737600 0.972134010 0.984685620 C11 C 0.385603200 1.021626720 1.026753460 C12 C 0.360916550 0.878926130 1.058722700 C13 C 0.316907910 0.699464060 1.122136790 C14 C 0.429127200 0.763675650 0.926786360 C15 C 0.497627040 0.839041120 0.893976350 C16 C 0.552244180 0.740657610 0.857888480 C17 C 0.610425490 0.834457150 0.831896830 C18 C 0.390771370 0.899714950 0.923784070 C19 C 0.355522940 0.852366190 0.912759520 C20 C 0.323813870 0.997210140 0.911842210 C21 C 0.403300830 0.786088760 0.974901250 C22 C 0.378612460 0.643186890 1.006850680 C23 C 0.357471740 0.692450030 1.048915750 H1 H 0.438115060 1.250113390 0.952367390 H2 H 0.561886140 1.262773360 0.885352190 H3 H 0.365168750 1.374488480 0.940219970 H4 H 0.388262700 1.165310210 1.034306930 H5 H 0.697253040 1.195034060 0.806937090 H6 H 0.282972850 1.430266440 0.922503160 H7 H 0.331663060 0.989759520 1.120608740 H8 H 0.426459770 0.619167830 0.919185060 H9 H 0.549587250 0.596968540 0.850336470 H10 H 0.352869820 0.708679640 0.905204040 H11 H 0.375963430 0.499503560 0.999291160 H12 H 0.687261910 0.654176140 0.778492640 H13 H 0.272980280 0.889408000 0.894059640 H14 H 0.321670620 0.448901950 1.092164640 O1 O 0.773742640 0.921462510 0.747871960 O2 O 0.229606890 1.230420610 0.899665790 O3 O 0.293566460 0.651841880 1.159861010 N1 N 0.678147230 1.070893270 0.809623000 N2 N 0.290642850 1.290930420 0.917715370 N3 N 0.336168260 0.878899710 1.103024580 N4 N 0.672766180 0.779602010 0.794303700 N5 N 0.285262090 0.999639290 0.902395780 N6 N 0.330787520 0.587608110 1.087705060 #END data_T2_01923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.8095 _cell_length_b 33.2665 _cell_length_c 13.34 _cell_angle_alpha 90.4917 _cell_angle_beta 82.6694 _cell_angle_gamma 31.9907 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.741246920 0.824562640 0.940725610 C2 C 1.034599770 0.738918720 0.907793100 C3 C 1.224413790 0.699553600 0.962325140 C4 C 1.481843330 0.621368110 0.919173770 C5 C 1.927468090 0.494016550 0.882171040 C6 C 0.689612820 0.861927680 0.851194480 C7 C 0.589306220 0.926015110 0.858119440 C8 C 0.556525780 0.951308300 0.767352690 C9 C 0.466529990 1.014933410 0.642482630 C10 C 0.581701270 0.825624520 0.944346630 C11 C 0.390740210 0.859158110 1.029609630 C12 C 0.267302470 0.853884150 1.017202850 C13 C 0.010002910 0.861090570 1.036954480 C14 C 0.861436060 0.755516550 0.766929920 C15 C 1.099994270 0.701350800 0.813230710 C16 C 1.357435630 0.623135240 0.769972650 C17 C 1.547389960 0.583712800 0.824391570 C18 C 0.755008010 0.824359500 0.756631400 C19 C 0.722329970 0.849595820 0.665764940 C20 C 0.622072800 0.913652960 0.672570120 C21 C 0.647096500 0.788056250 0.849783570 C22 C 0.523763140 0.782739350 0.837256100 C23 C 0.332848800 0.816228940 0.922420880 H1 H 0.690461030 0.853741270 1.014176030 H2 H 1.173888740 0.728569680 1.035360860 H3 H 0.538800390 0.955027680 0.931153360 H4 H 0.340256430 0.888166800 1.102641360 H5 H 1.737252890 0.573638090 1.017230610 H6 H 0.399734680 1.050543580 0.797797650 H7 H -0.018152130 0.909682980 1.158939020 H8 H 0.912239860 0.726333870 0.693478970 H9 H 1.407921750 0.594122760 0.696945790 H10 H 0.772834900 0.820579910 0.592736310 H11 H 0.574289220 0.753719860 0.764224940 H12 H 1.927365560 0.464422180 0.742323390 H13 H 0.589841290 0.941329040 0.522890420 H14 H 0.171956480 0.800468480 0.884030920 O1 O 2.155458150 0.434086000 0.887907900 O2 O 0.398686540 1.060475320 0.599699780 O3 O -0.150150830 0.875455340 1.074037940 N1 N 1.714480020 0.565953250 0.952133480 N2 N 0.463420470 1.012037040 0.746875850 N3 N 0.072477800 0.880300110 1.084670690 N4 N 1.816868970 0.507132660 0.804076090 N5 N 0.565811020 0.953216170 0.598818200 N6 N 0.174868180 0.821479140 0.936613080 #END data_T2_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 26.0003 _cell_length_b 11.8881 _cell_length_c 26.3259 _cell_angle_alpha 90.0 _cell_angle_beta 54.8251 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354340670 0.486757440 0.072056550 C2 C 0.285176970 0.473715970 0.126374060 C3 C 0.262912730 0.433384230 0.185303050 C4 C 0.197985140 0.427967110 0.228504220 C5 C 0.096777300 0.402701170 0.315103650 C6 C 0.362972810 0.418837620 0.018287670 C7 C 0.406134100 0.332336350 -0.013685890 C8 C 0.406649960 0.280751280 -0.061410850 C9 C 0.426224870 0.170295580 -0.142620220 C10 C 0.362978800 0.610234340 0.052357670 C11 C 0.406126710 0.684678610 0.049056470 C12 C 0.406625360 0.794078730 0.030016410 C13 C 0.426165700 0.980737120 0.001751180 C14 C 0.278453120 0.548906550 0.044052250 C15 C 0.243886580 0.507531480 0.111136780 C16 C 0.178922440 0.502169370 0.154308570 C17 C 0.156598730 0.461861280 0.213231560 C18 C 0.321682110 0.452653170 0.003050310 C19 C 0.322142830 0.401122190 -0.044680570 C20 C 0.365263440 0.314645180 -0.076683590 C21 C 0.321688060 0.644050070 0.037120360 C22 C 0.322135950 0.753463860 0.018061870 C23 C 0.365239060 0.827972900 0.014743770 H1 H 0.386411080 0.460489680 0.083893710 H2 H 0.294804550 0.407279480 0.197069280 H3 H 0.438022670 0.306225370 -0.001916660 H4 H 0.438011630 0.658560050 0.060829020 H5 H 0.175353970 0.363278370 0.315531750 H6 H 0.476968440 0.150518620 -0.103519640 H7 H 0.476901570 0.892473300 0.028667470 H8 H 0.246379440 0.575170680 0.032218580 H9 H 0.147036060 0.528296610 0.142539470 H10 H 0.290253270 0.427243270 -0.056446740 H11 H 0.290242900 0.779577200 0.006298690 H12 H 0.055316350 0.461585070 0.271234900 H13 H 0.356931910 0.248826500 -0.147817750 H14 H 0.356864810 0.990779410 -0.015630720 O1 O 0.052314430 0.379390060 0.367143760 O2 O 0.448470130 0.099953760 -0.183257280 O3 O 0.448376230 1.074462580 -0.009630350 N1 N 0.160653750 0.392780770 0.290104890 N2 N 0.442773460 0.193757270 -0.101864080 N3 N 0.442724380 0.887757470 0.021762500 N4 N 0.096004870 0.445726250 0.266247750 N5 N 0.378124300 0.246702200 -0.125721000 N6 N 0.378075170 0.940702770 -0.002094400 #END data_T2_01925 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 15.6185 _cell_length_b 8.9905 _cell_length_c 50.0093 _cell_angle_alpha 90.0 _cell_angle_beta 24.532 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.926683060 0.993353000 0.596733540 C2 C 0.984522010 0.987551130 0.609936110 C3 C 0.909344650 1.081070530 0.651215830 C4 C 0.981238440 1.057656840 0.656658930 C5 C 1.049748650 1.065520280 0.682342440 C6 C 1.129283190 1.011561820 0.523850120 C7 C 1.175873850 1.125289880 0.492724460 C8 C 1.369551800 1.122075900 0.425747570 C9 C 1.662795240 1.167205990 0.317782710 C10 C 0.845150140 0.838635160 0.612814950 C11 C 0.652799550 0.806954660 0.656513710 C12 C 0.607472190 0.658298450 0.664383410 C13 C 0.459606270 0.435001100 0.694557220 C14 C 1.188331900 0.785270030 0.532968990 C15 C 1.126885320 0.874332840 0.575241740 C16 C 1.198930610 0.850769590 0.580642900 C17 C 1.123932620 0.944175300 0.621883950 C18 C 1.271647640 0.898342990 0.489155470 C19 C 1.465462830 0.894986580 0.422150850 C20 C 1.512246780 1.008594430 0.390972360 C21 C 0.987514440 0.725416100 0.578120360 C22 C 0.942387250 0.576652830 0.585940380 C23 C 0.750165990 0.544817090 0.629608510 H1 H 0.816104720 1.081296670 0.623682570 H2 H 0.799381880 1.168498850 0.678013570 H3 H 1.065917700 1.212724920 0.519521840 H4 H 0.542851520 0.894397820 0.683310480 H5 H 0.843465460 1.215200130 0.722846230 H6 H 1.404702420 1.308284920 0.389091310 H7 H 0.303179790 0.637959430 0.734035980 H8 H 1.298912990 0.697330730 0.506020820 H9 H 1.308864410 0.763319150 0.553851380 H10 H 1.575403180 0.807542750 0.395358940 H11 H 1.052336400 0.489217070 0.559147540 H12 H 1.257337200 0.886057530 0.621984490 H13 H 1.818573630 0.979140770 0.288229160 H14 H 0.717053600 0.308816890 0.633173130 O1 O 1.048181740 1.101196490 0.706127760 O2 O 1.785319580 1.223446790 0.267763180 O3 O 0.338536350 0.343020460 0.720830310 N1 N 0.939395960 1.128827860 0.692629020 N2 N 1.464380710 1.215909940 0.380438990 N3 N 0.434063060 0.588905050 0.703078600 N4 N 1.162295660 0.951560520 0.638307700 N5 N 1.687281180 1.038643140 0.326117570 N6 N 0.656963240 0.411637780 0.648757270 #END data_T2_01926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.4978 _cell_length_b 19.125 _cell_length_c 29.0553 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402963980 0.623295440 0.556167150 C2 C 0.317981030 0.623717900 0.594053830 C3 C 0.219964540 0.589246000 0.592614540 C4 C 0.153489070 0.596135700 0.630750650 C5 C 0.017014100 0.590804010 0.683853910 C6 C 0.423516070 0.699933590 0.543964450 C7 C 0.414245890 0.729567550 0.500397320 C8 C 0.436548530 0.800574380 0.496396810 C9 C 0.463928700 0.913565910 0.471735520 C10 C 0.505812470 0.596551180 0.578633300 C11 C 0.565715220 0.539240310 0.564228760 C12 C 0.657200760 0.523277830 0.589399910 C13 C 0.812260380 0.475757510 0.618579290 C14 C 0.459128690 0.696884430 0.626575450 C15 C 0.348540520 0.663757730 0.632363040 C16 C 0.282126330 0.670692340 0.670540620 C17 C 0.184119570 0.636268570 0.669148930 C18 C 0.454075620 0.739973760 0.582273890 C19 C 0.476408140 0.811014690 0.578324250 C20 C 0.467178940 0.840707530 0.534795110 C21 C 0.536372070 0.636591280 0.616942790 C22 C 0.627877110 0.620687130 0.642155200 C23 C 0.687831270 0.563410610 0.627798100 H1 H 0.379223660 0.592194780 0.526411240 H2 H 0.196372830 0.558318550 0.563028560 H3 H 0.390646100 0.698641520 0.470811890 H4 H 0.542106050 0.508316110 0.534643840 H5 H 0.007580350 0.538456690 0.620354120 H6 H 0.416742510 0.833944170 0.426158410 H7 H 0.735617290 0.433125590 0.560599630 H8 H 0.482862000 0.727985090 0.656332370 H9 H 0.305736720 0.701610910 0.700127850 H10 H 0.500010610 0.841934680 0.607912020 H11 H 0.651470520 0.651609260 0.671743370 H12 H 0.096421050 0.654858520 0.731724850 H13 H 0.505585640 0.950346120 0.537528810 H14 H 0.824459340 0.549528440 0.671969840 O1 O -0.066809320 0.576778230 0.702576960 O2 O 0.470610720 0.964879440 0.447512890 O3 O 0.889421570 0.438426690 0.624095720 N1 N 0.052578190 0.569406340 0.640578800 N2 N 0.435287760 0.845803490 0.458932090 N3 N 0.733575070 0.470898840 0.584677060 N4 N 0.100425560 0.632097110 0.700559990 N5 N 0.483134480 0.908494450 0.518913340 N6 N 0.781422010 0.533589680 0.644658420 #END data_T2_01927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9195 _cell_length_b 16.3468 _cell_length_c 19.3064 _cell_angle_alpha 90.0 _cell_angle_beta 134.1576 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322104130 1.209853070 0.250836470 C2 C 0.255376530 1.168077370 0.198905610 C3 C 0.195708100 1.207396400 0.154798360 C4 C 0.140245510 1.158255730 0.111176290 C5 C 0.036045580 1.106181540 0.030469390 C6 C 0.372248840 1.174293150 0.352974000 C7 C 0.410871330 1.218839280 0.438450370 C8 C 0.453725580 1.174926140 0.524437580 C9 C 0.530975450 1.132502360 0.682921870 C10 C 0.343821390 1.179560680 0.201215440 C11 C 0.358513850 1.228533990 0.159052290 C12 C 0.377426240 1.189049480 0.117362330 C13 C 0.410485320 1.154798600 0.040202080 C14 C 0.329611700 1.052465600 0.251706620 C15 C 0.259461540 1.082442690 0.199379090 C16 C 0.204017360 1.033204050 0.155761400 C17 C 0.144339970 1.072421970 0.111650810 C18 C 0.376333850 1.088657920 0.353447590 C19 C 0.419180540 1.044645110 0.439413290 C20 C 0.457820080 1.089092190 0.524912340 C21 C 0.347906340 1.093925390 0.201688860 C22 C 0.366823100 1.054340770 0.160015430 C23 C 0.381520710 1.103215920 0.117836830 H1 H 0.318929140 1.276369000 0.250467810 H2 H 0.192555590 1.273533390 0.154427860 H3 H 0.407715200 1.284975780 0.438080190 H4 H 0.355353690 1.294669970 0.158682860 H5 H 0.054596680 1.232768720 0.048437440 H6 H 0.507711110 1.256866220 0.645759020 H7 H 0.397385450 1.277276870 0.057334780 H8 H 0.332782650 0.985949250 0.252073500 H9 H 0.207174120 0.967068210 0.156121790 H10 H 0.422333790 0.978508790 0.439774060 H11 H 0.369972660 0.988203840 0.160377430 H12 H 0.066472180 0.983815700 0.049813780 H13 H 0.519588020 1.007913240 0.647136090 H14 H 0.409262360 1.028323770 0.058712990 O1 O -0.022627650 1.101124500 -0.014230850 O2 O 0.572513870 1.132775640 0.770311220 O3 O 0.427599730 1.159583310 -0.002554240 N1 N 0.074482260 1.176809910 0.061811320 N2 N 0.498312130 1.199349360 0.620537510 N3 N 0.395135850 1.218442270 0.070163730 N4 N 0.080878160 1.042730700 0.062552540 N5 N 0.504707760 1.065270040 0.621278850 N6 N 0.401531460 1.084362840 0.070904810 #END data_T2_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 37.4085 _cell_length_b 13.9759 _cell_length_c 21.4707 _cell_angle_alpha 90.0 _cell_angle_beta 36.5266 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192789480 1.068484660 0.466101220 C2 C 0.235577350 1.004200660 0.443019570 C3 C 0.297828830 1.002118510 0.350154330 C4 C 0.328879610 0.938290350 0.344565660 C5 C 0.399812240 0.847429450 0.296134260 C6 C 0.148141720 1.001506090 0.496495820 C7 C 0.136860050 0.997146820 0.448597140 C8 C 0.094356910 0.931048930 0.487994300 C9 C 0.029540640 0.836012190 0.522592820 C10 C 0.156671170 1.124648440 0.565006450 C11 C 0.152581640 1.223831480 0.574701680 C12 C 0.117277270 1.261300430 0.671702340 C13 C 0.065749840 1.357405100 0.812611570 C14 C 0.137255170 0.958650730 0.621415600 C15 C 0.205360970 0.944440020 0.527526410 C16 C 0.236364830 0.880557300 0.522052360 C17 C 0.298593020 0.878390790 0.429268960 C18 C 0.117925170 0.941744950 0.581003120 C19 C 0.075395530 0.875584260 0.620496860 C20 C 0.064070250 0.871149020 0.572697650 C21 C 0.126454630 1.064887350 0.649513840 C22 C 0.091117390 1.102269490 0.746600420 C23 C 0.086990710 1.201401070 0.756405520 H1 H 0.216261530 1.114901490 0.400458940 H2 H 0.321162530 1.048280620 0.284895720 H3 H 0.160197030 1.043303540 0.383333230 H4 H 0.175922320 1.269981860 0.509431550 H5 H 0.423894280 0.948336120 0.194222200 H6 H 0.084905330 0.937890720 0.401552550 H7 H 0.118068370 1.415217540 0.667051370 H8 H 0.113786550 0.912230190 0.687053490 H9 H 0.213026190 0.834411940 0.587324130 H10 H 0.052060070 0.829433610 0.685763450 H11 H 0.067785370 1.056112360 0.811861030 H12 H 0.336050870 0.774602740 0.439896230 H13 H -0.002939310 0.764158440 0.647228190 H14 H 0.030223830 1.241483990 0.912726230 O1 O 0.447346190 0.813792460 0.246001030 O2 O 0.002101450 0.800081300 0.518324050 O3 O 0.045665740 1.427016410 0.867033350 N1 N 0.389736310 0.918089520 0.265557180 N2 N 0.072657050 0.908309260 0.459481410 N3 N 0.103662040 1.354790930 0.707832860 N4 N 0.342426190 0.824521670 0.397870590 N5 N 0.025347150 0.814740880 0.591794430 N6 N 0.056352110 1.261222680 0.840146140 #END data_T2_01929 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 14.619 _cell_length_b 8.5944 _cell_length_c 29.5218 _cell_angle_alpha 90.0 _cell_angle_beta 42.6033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702154790 0.770232570 0.305578860 C2 C 0.804175620 0.818368870 0.232076010 C3 C 0.933604340 0.757816630 0.179468800 C4 C 1.011196590 0.817276870 0.115909230 C5 C 1.177052320 0.874643550 0.003382220 C6 C 0.664299630 0.919199020 0.344737350 C7 C 0.676102370 0.943461740 0.386878770 C8 C 0.636027740 1.087748280 0.418093260 C9 C 0.584711320 1.301647810 0.480478860 C10 C 0.574868950 0.719124220 0.326615940 C11 C 0.511507900 0.575134700 0.353493880 C12 C 0.396260220 0.551123820 0.369435420 C13 C 0.206210060 0.454412840 0.403629530 C14 C 0.609869190 0.983744800 0.286117680 C15 C 0.753962680 0.934541020 0.221487280 C16 C 0.831464850 0.994126280 0.157929750 C17 C 0.960866930 0.933719030 0.105295850 C18 C 0.614086520 1.035372080 0.334148520 C19 C 0.573962040 1.179773850 0.365339350 C20 C 0.585698170 1.204191060 0.407479880 C21 C 0.524655760 0.835297190 0.316027070 C22 C 0.409368160 0.811445730 0.331954650 C23 C 0.345930580 0.667565670 0.358822100 H1 H 0.741161620 0.679997640 0.313801510 H2 H 0.972372820 0.668085720 0.187649490 H3 H 0.714880680 0.853735540 0.395055560 H4 H 0.550297620 0.485414260 0.361666300 H5 H 1.206011580 0.705974600 0.043487050 H6 H 0.663708840 1.096891850 0.480275480 H7 H 0.317219860 0.321246250 0.409902910 H8 H 0.570871040 1.073981700 0.277890830 H9 H 0.792674310 1.083836710 0.149754430 H10 H 0.535181140 1.269488950 0.357160230 H11 H 0.370598210 0.901167080 0.323771490 H12 H 1.060035350 1.043704680 0.012703790 H13 H 0.517729600 1.434621560 0.449493660 H14 H 0.171241830 0.658977810 0.379120990 O1 O 1.282539990 0.874171540 -0.055828420 O2 O 0.570245880 1.387608530 0.517870420 O3 O 0.115168500 0.368845090 0.425432170 N1 N 1.141500120 0.784022150 0.053688190 N2 N 0.634256020 1.149688910 0.462246450 N3 N 0.310133010 0.424182630 0.396440790 N4 N 1.062881080 0.965914110 0.037109280 N5 N 0.555637760 1.331581430 0.445667230 N6 N 0.231514490 0.606074990 0.379861540 #END data_T2_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 30.5091 _cell_length_b 11.4429 _cell_length_c 7.2568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117998150 0.485768840 0.141795640 C2 C 0.091404210 0.555487820 0.282673560 C3 C 0.063795760 0.649118750 0.243792560 C4 C 0.042403640 0.701157660 0.391878210 C5 C 0.000213310 0.815382060 0.583566310 C6 C 0.165793800 0.493138330 0.204417160 C7 C 0.200751740 0.534346320 0.099726470 C8 C 0.241939390 0.533936770 0.181983990 C9 C 0.315239660 0.551350890 0.252172300 C10 C 0.104360540 0.358029810 0.165756850 C11 C 0.087646060 0.285648570 0.028578680 C12 C 0.077145320 0.171627390 0.078343770 C13 C 0.055047730 -0.020636540 0.088567890 C14 C 0.129064390 0.411720800 0.474423470 C15 C 0.097425390 0.515198000 0.463656570 C16 C 0.076043580 0.567164120 0.611936280 C17 C 0.048438790 0.660774160 0.573281980 C18 C 0.171815050 0.452848410 0.385401390 C19 C 0.212999620 0.452390990 0.467874180 C20 C 0.247974630 0.493553440 0.363388230 C21 C 0.110381720 0.317739780 0.346741210 C22 C 0.099893970 0.203693790 0.396724320 C23 C 0.083180460 0.131243900 0.259747110 H1 H 0.113320650 0.517067060 0.001220570 H2 H 0.059144040 0.680223220 0.104012240 H3 H 0.196099660 0.565459420 -0.040048850 H4 H 0.082993700 0.316771810 -0.111191010 H5 H 0.001880840 0.842963960 0.297217150 H6 H 0.290288810 0.601231340 -0.006181690 H7 H 0.052075370 0.077596430 -0.155945740 H8 H 0.133740670 0.380429420 0.615003040 H9 H 0.080692040 0.536036720 0.751705820 H10 H 0.217647750 0.421272070 0.607648610 H11 H 0.104542050 0.172584810 0.536504420 H12 H 0.019385240 0.725835630 0.823362450 H13 H 0.307793690 0.484100680 0.519962340 H14 H 0.069580680 -0.039532740 0.370199000 O1 O -0.024752070 0.889610850 0.639334310 O2 O 0.354053380 0.572097660 0.240832470 O3 O 0.041171130 -0.115654420 0.044133800 N1 N 0.013212510 0.794241270 0.402306400 N2 N 0.282984320 0.568143770 0.118520940 N3 N 0.060177010 0.078335340 -0.021579120 N4 N 0.022639890 0.731158940 0.685673620 N5 N 0.292411700 0.505062150 0.401888720 N6 N 0.069604310 0.015253410 0.261788830 #END data_T2_01931 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1552 _cell_length_b 14.05 _cell_length_c 24.3055 _cell_angle_alpha 90.0 _cell_angle_beta 91.025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.783772980 0.626780560 0.640526030 C2 C 0.698228510 0.645382730 0.690563880 C3 C 0.668884450 0.579826280 0.731484820 C4 C 0.588949330 0.610753080 0.773799200 C5 C 0.463480800 0.625700120 0.851283870 C6 C 0.698251850 0.650888730 0.589982960 C7 C 0.668909820 0.589957980 0.546311650 C8 C 0.588990280 0.625517120 0.504013630 C9 C 0.463570240 0.649016160 0.425343470 C10 C 0.893329890 0.701476320 0.642718720 C11 C 1.028015460 0.683080510 0.643412850 C12 C 1.112161700 0.761183190 0.645495880 C13 C 1.289539000 0.863200160 0.648738260 C14 C 0.693802930 0.798459220 0.642990520 C15 C 0.649275910 0.738793320 0.691904750 C16 C 0.569308130 0.769835800 0.734212430 C17 C 0.539882950 0.704380850 0.775143210 C18 C 0.649298720 0.744299860 0.591323820 C19 C 0.569332350 0.779969470 0.549039390 C20 C 0.539923450 0.719145000 0.505357580 C21 C 0.844376870 0.794887560 0.644059640 C22 C 0.928438370 0.873090870 0.646140460 C23 C 1.063095510 0.854810780 0.646839890 H1 H 0.821793570 0.554223630 0.639485810 H2 H 0.706704510 0.507688190 0.730449190 H3 H 0.706721200 0.517817410 0.545277880 H4 H 1.065816520 0.610936920 0.642381040 H5 H 0.557902730 0.497266020 0.831630380 H6 H 0.557996130 0.518615120 0.441678340 H7 H 1.314156650 0.714696300 0.646208860 H8 H 0.655776260 0.871014340 0.644033340 H9 H 0.531514870 0.841981220 0.735248280 H10 H 0.531530530 0.852112440 0.550077030 H11 H 0.890626130 0.945230970 0.647179780 H12 H 0.415589850 0.768824720 0.835528630 H13 H 0.415685130 0.790174550 0.445575630 H14 H 1.171843650 0.986255260 0.650105880 O1 O 0.407741230 0.608102350 0.893702440 O2 O 0.407877190 0.636146930 0.381523260 O3 O 1.401040230 0.893684900 0.650167460 N1 N 0.541368110 0.565063730 0.820135560 N2 N 0.541439690 0.585028970 0.455383640 N3 N 1.248737330 0.768440250 0.646680090 N4 N 0.464722560 0.711317820 0.822235000 N5 N 0.464793320 0.731282910 0.457483200 N6 N 1.172091240 0.914694420 0.648779720 #END data_T2_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 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 29.6119 _cell_length_b 13.1132 _cell_length_c 12.3516 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356523920 0.932290370 0.799035680 C2 C 0.313548210 0.994213880 0.819039750 C3 C 0.269482700 0.958816910 0.807915690 C4 C 0.234825090 1.027346040 0.830027200 C5 C 0.166749950 1.108457850 0.856303980 C6 C 0.383681860 0.991477520 0.714477240 C7 C 0.398597980 0.953783970 0.615399980 C8 C 0.422938920 1.020013630 0.549547830 C9 C 0.463750730 1.096874030 0.413496960 C10 C 0.383802790 0.937615140 0.904052160 C11 C 0.398804220 0.854633590 0.964400220 C12 C 0.423226640 0.875564040 1.058015350 C13 C 0.464186460 0.868821310 1.216278880 C14 C 0.373281220 1.117186330 0.858183900 C15 C 0.322665950 1.094815900 0.851222410 C16 C 0.288029290 1.163454880 0.873379500 C17 C 0.243964010 1.128181930 0.862284740 C18 C 0.392799640 1.092080260 0.746659950 C19 C 0.417144660 1.158424140 0.680864520 C20 C 0.432077850 1.120849840 0.581805110 C21 C 0.392920550 1.038217910 0.936235060 C22 C 0.417350850 1.059272660 1.029864140 C23 C 0.432365580 0.976399700 1.090272870 H1 H 0.349440320 0.854149330 0.774037290 H2 H 0.262443600 0.881117260 0.783070030 H3 H 0.391555940 0.876086840 0.590550260 H4 H 0.391758850 0.776939380 0.939545350 H5 H 0.170240610 0.955150270 0.807185840 H6 H 0.442149490 0.944541850 0.401800180 H7 H 0.442537040 0.735764060 1.136750670 H8 H 0.380361870 1.195329160 0.883180800 H9 H 0.295073300 1.241146940 0.898243920 H10 H 0.424185810 1.236118680 0.705724900 H11 H 0.424388870 1.136970250 1.054719090 H12 H 0.196747120 1.247615710 0.900745740 H13 H 0.468657050 1.237006840 0.495360480 H14 H 0.469044410 1.028229670 1.230309350 O1 O 0.126633230 1.125408020 0.861908340 O2 O 0.483772170 1.111470810 0.329467260 O3 O 0.484275610 0.837256030 1.294780510 N1 N 0.188080040 1.017669970 0.827142530 N2 N 0.442414210 1.007751690 0.447943550 N3 N 0.442788810 0.812464470 1.135383590 N4 N 0.202355790 1.175183720 0.877531450 N5 N 0.456689730 1.165265730 0.498332070 N6 N 0.457064360 0.969978560 1.185772480 #END data_T2_01933 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 51.7984 _cell_length_b 51.7984 _cell_length_c 7.1578 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215806090 0.679163610 0.171825650 C2 C 0.242775990 0.669782890 0.117321480 C3 C 0.262026500 0.661843290 0.240197820 C4 C 0.285354300 0.653955620 0.162618560 C5 C 0.326631820 0.639379930 0.106960010 C6 C 0.212843270 0.706045160 0.085980520 C7 C 0.206922120 0.728605750 0.182501430 C8 C 0.205070000 0.751223670 0.078554680 C9 C 0.199874070 0.792944590 -0.025764570 C10 C 0.196750020 0.661722800 0.068266360 C11 C 0.177304180 0.647007240 0.149898890 C12 C 0.161925830 0.632338470 0.031063780 C13 C 0.131767110 0.605242390 -0.100732820 C14 C 0.223049120 0.679255710 -0.184843350 C15 C 0.246716890 0.669833000 -0.076742560 C16 C 0.270042860 0.661945210 -0.154554200 C17 C 0.289304350 0.654005820 -0.031896620 C18 C 0.216784210 0.706095300 -0.108084730 C19 C 0.214938610 0.728707650 -0.212254660 C20 C 0.209020080 0.751273940 -0.115960870 C21 C 0.200690950 0.661772890 -0.125799040 C22 C 0.185320630 0.647109190 -0.244855000 C23 C 0.165875850 0.632388680 -0.163451000 H1 H 0.212745910 0.679124610 0.322564450 H2 H 0.258980680 0.661802860 0.390072720 H3 H 0.203878280 0.728565780 0.332378450 H4 H 0.174262600 0.646967890 0.299778470 H5 H 0.311844470 0.642672250 0.379458450 H6 H 0.195794790 0.783260510 0.257946120 H7 H 0.133448890 0.611416390 0.189318610 H8 H 0.226111070 0.679294560 -0.335580300 H9 H 0.273084360 0.661982080 -0.304433730 H10 H 0.217982040 0.728744980 -0.362132140 H11 H 0.188366250 0.647147270 -0.394730290 H12 H 0.323301310 0.642817910 -0.184715050 H13 H 0.207251040 0.783406260 -0.306228270 H14 H 0.144905380 0.611562490 -0.374855670 O1 O 0.348335920 0.631316830 0.129932180 O2 O 0.195909300 0.815969550 -0.029669740 O3 O 0.114024760 0.590261680 -0.119804110 N1 N 0.308143990 0.645060180 0.242581290 N2 N 0.199596460 0.776565150 0.128924060 N3 N 0.141274150 0.615831820 0.064726100 N4 N 0.314314290 0.645138610 -0.061267050 N5 N 0.205766900 0.776643630 -0.174924260 N6 N 0.147444570 0.615910230 -0.239122530 #END data_T2_01934 loop_ _symmetry_equiv_pos_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 13.7719 _cell_length_b 9.6798 _cell_length_c 23.4512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132946060 0.302970290 0.863291630 C2 C 0.149640190 0.211033880 0.915431370 C3 C 0.083541980 0.187585110 0.959268370 C4 C 0.112646010 0.100093030 1.003118480 C5 C 0.124801810 -0.033403280 1.084052710 C6 C 0.215382770 0.408880920 0.863293950 C7 C 0.204579120 0.551837430 0.863288670 C8 C 0.288990170 0.630782320 0.863280200 C9 C 0.403211590 0.804443120 0.863264470 C10 C 0.149647300 0.211066720 0.811142530 C11 C 0.083556320 0.187648050 0.767298870 C12 C 0.112662920 0.100169450 0.723444730 C13 C 0.124813290 -0.033325730 0.642509850 C14 C 0.302335590 0.189030720 0.863289750 C15 C 0.241805230 0.149039290 0.915430230 C16 C 0.271017900 0.061479710 0.959266190 C17 C 0.205025290 0.037954230 1.003117350 C18 C 0.307548440 0.346886070 0.863292890 C19 C 0.392056960 0.425730560 0.863286600 C20 C 0.381369740 0.568643710 0.863279170 C21 C 0.241812970 0.149071620 0.811141450 C22 C 0.271033200 0.061542200 0.767296810 C23 C 0.205041980 0.038030760 0.723443550 H1 H 0.061357150 0.351123080 0.863294400 H2 H 0.012360010 0.235457670 0.959263690 H3 H 0.133397320 0.599710540 0.863288490 H4 H 0.012374830 0.235522330 0.767303920 H5 H -0.001322820 0.080318230 1.065399330 H6 H 0.253561780 0.847368210 0.863261150 H7 H -0.001317690 0.080372570 0.661172440 H8 H 0.373923770 0.140875730 0.863290810 H9 H 0.342195430 0.013593770 0.959260070 H10 H 0.463234680 0.377845230 0.863284880 H11 H 0.342211560 0.013658550 0.767300200 H12 H 0.266614870 -0.099909660 1.065396210 H13 H 0.521499900 0.667141140 0.863256740 H14 H 0.266620980 -0.099853050 0.661168680 O1 O 0.106007180 -0.089967130 1.128747480 O2 O 0.440781170 0.917501590 0.863245370 O3 O 0.106009700 -0.089907970 0.597820400 N1 N 0.065983730 0.055258380 1.052334220 N2 N 0.304399400 0.772746290 0.863265350 N3 N 0.066001410 0.055348010 0.674226590 N4 N 0.210287580 -0.041807440 1.052332410 N5 N 0.448703350 0.675680580 0.863263920 N6 N 0.210305380 -0.041718130 0.674225060 #END data_T2_01935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4823 _cell_length_b 23.806 _cell_length_c 23.989 _cell_angle_alpha 90.0 _cell_angle_beta 156.127 _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 0.837057550 0.363825750 0.344415680 C2 C 0.598276310 0.385563220 0.226633930 C3 C 0.497912600 0.385696010 0.223807170 C4 C 0.278200100 0.407407660 0.106656110 C5 C -0.075227700 0.438047530 -0.059662550 C6 C 0.805008110 0.319384370 0.281336960 C7 C 0.878489530 0.263852960 0.324505560 C8 C 0.832681270 0.229891810 0.253368800 C9 C 0.800227210 0.157790880 0.171986280 C10 C 0.962754030 0.412793760 0.386211760 C11 C 1.168824280 0.435819540 0.517549050 C12 C 1.255625260 0.480437040 0.534599300 C13 C 1.467905480 0.553362120 0.615971270 C14 C 0.624797690 0.402222790 0.141043870 C15 C 0.482785910 0.406455110 0.115979280 C16 C 0.262989210 0.428192900 -0.001279310 C17 C 0.162441160 0.428348140 -0.004255790 C18 C 0.689516700 0.340276320 0.170681460 C19 C 0.643563320 0.306350320 0.099416590 C20 C 0.716921770 0.250832180 0.142456460 C21 C 0.847262620 0.433685800 0.275556260 C22 C 0.933899350 0.478316550 0.292461260 C23 C 1.139866720 0.501377500 0.423687710 H1 H 0.926757200 0.347598060 0.430363150 H2 H 0.587125460 0.369565060 0.309276020 H3 H 0.967686740 0.247720620 0.409967450 H4 H 1.258003400 0.419685360 0.603002850 H5 H 0.160768500 0.403031070 0.126735740 H6 H 0.962270610 0.146457180 0.338820160 H7 H 1.573485150 0.508606830 0.745271910 H8 H 0.535084410 0.418450360 0.055090820 H9 H 0.173812450 0.444332070 -0.086729930 H10 H 0.554371220 0.322488100 0.013959140 H11 H 0.844689560 0.494452310 0.206995710 H12 H -0.174980310 0.463766980 -0.194954350 H13 H 0.626526260 0.207193080 0.017131760 H14 H 1.237738600 0.569341990 0.423582230 O1 O -0.238439070 0.449186000 -0.120884530 O2 O 0.814305100 0.112195250 0.157684930 O3 O 1.617075740 0.587858190 0.691526260 N1 N 0.131012050 0.413792930 0.070414230 N2 N 0.880696580 0.173795080 0.268782070 N3 N 1.452450370 0.512531240 0.648978560 N4 N -0.049812580 0.446503670 -0.102839000 N5 N 0.699870560 0.206505670 0.095528160 N6 N 1.271624510 0.545242030 0.475724700 #END data_T2_01936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.6056 _cell_length_b 14.5181 _cell_length_c 9.7607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623444700 0.736660930 0.183949510 C2 C 0.646604870 0.674466250 0.271193340 C3 C 0.642198900 0.580286970 0.291307480 C4 C 0.666177060 0.535844470 0.374675980 C5 C 0.698035480 0.432103970 0.500952760 C6 C 0.610997500 0.813718790 0.278819890 C7 C 0.576642770 0.836652160 0.305365870 C8 C 0.570666810 0.909354090 0.395154350 C9 C 0.547244960 1.021810130 0.533259280 C10 C 0.647268610 0.782334330 0.078752030 C11 C 0.643420270 0.778846320 -0.062926910 C12 C 0.667959370 0.825112880 -0.141403010 C13 C 0.700857050 0.888775510 -0.313844910 C14 C 0.673945310 0.825183840 0.296451420 C15 C 0.674082290 0.722631800 0.332405560 C16 C 0.698091660 0.678261880 0.415821480 C17 C 0.693718380 0.584121940 0.436030470 C18 C 0.638475080 0.861884620 0.340032700 C19 C 0.632536140 0.934627930 0.429881270 C20 C 0.598208130 0.957631710 0.456509320 C21 C 0.674746240 0.830500130 0.139964730 C22 C 0.699313270 0.876821650 0.061587990 C23 C 0.695500630 0.873390280 -0.080048740 H1 H 0.602101990 0.699246270 0.136406270 H2 H 0.620979050 0.543091300 0.244019140 H3 H 0.555422790 0.799452070 0.258086130 H4 H 0.622200030 0.741641270 -0.110196440 H5 H 0.653926040 0.391566690 0.389940390 H6 H 0.515877070 0.931450060 0.419505700 H7 H 0.656512200 0.809636580 -0.356005160 H8 H 0.695288400 0.862593610 0.344000560 H9 H 0.719314010 0.715462950 0.463082840 H10 H 0.653758370 0.971824700 0.477151090 H11 H 0.720535160 0.914013930 0.108868170 H12 H 0.733807120 0.531590950 0.567893820 H13 H 0.595758030 1.071476130 0.597457310 H14 H 0.736392900 0.949662650 -0.178051500 O1 O 0.708024210 0.361484850 0.553745730 O2 O 0.526706200 1.070592990 0.592564690 O3 O 0.711423160 0.910588530 -0.426014270 N1 N 0.669438270 0.444509010 0.415558690 N2 N 0.540309140 0.949499850 0.443229240 N3 N 0.671850270 0.835581910 -0.282167010 N4 N 0.712460020 0.519922320 0.511399240 N5 N 0.583330880 1.024912880 0.539070630 N6 N 0.714872110 0.910994960 -0.186325910 #END data_T2_01937 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8408 _cell_length_b 37.7003 _cell_length_c 9.9923 _cell_angle_alpha 90.0 _cell_angle_beta 52.3407 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.878945200 0.369070550 0.529665290 C2 C 0.807161940 0.347077700 0.691250010 C3 C 0.822191220 0.352121790 0.817624320 C4 C 0.747600260 0.329201980 0.955349430 C5 C 0.649083960 0.299104410 1.204574150 C6 C 0.962126120 0.342781430 0.382791190 C7 C 1.107497220 0.344208780 0.249741720 C8 C 1.163268660 0.317673730 0.127980220 C9 C 1.305330670 0.280908430 -0.101687410 C10 C 0.758488130 0.383337090 0.528737190 C11 C 0.732597150 0.418865810 0.518475990 C12 C 0.617059560 0.426440430 0.519547510 C13 C 0.442950330 0.452627540 0.516589500 C14 C 0.719485740 0.319324130 0.549812190 C15 C 0.720399870 0.320010660 0.702211740 C16 C 0.645705550 0.297063780 0.839922290 C17 C 0.660636390 0.302072010 0.966336740 C18 C 0.875363630 0.315714180 0.393752960 C19 C 0.931009620 0.289150190 0.272040250 C20 C 1.076304960 0.290543650 0.138967340 C21 C 0.671725400 0.356269850 0.539699140 C22 C 0.556110800 0.363807480 0.540774090 C23 C 0.530095860 0.399310550 0.530534760 H1 H 0.946336950 0.390094160 0.521155020 H2 H 0.889189910 0.373028560 0.809157180 H3 H 1.174498520 0.365113930 0.241280960 H4 H 0.799601980 0.439769020 0.510022090 H5 H 0.787883270 0.342259200 1.132463100 H6 H 1.388675540 0.325602910 -0.063431330 H7 H 0.599155420 0.482809520 0.502640930 H8 H 0.652093790 0.298299450 0.558330920 H9 H 0.578689680 0.276162290 0.848387970 H10 H 0.863996350 0.268247090 0.280512110 H11 H 0.489101420 0.342902400 0.549251900 H12 H 0.535652650 0.263571170 1.164330990 H13 H 1.136445030 0.246915170 -0.031566480 H14 H 0.346926500 0.404121370 0.534505110 O1 O 0.618691810 0.289974620 1.339170690 O2 O 1.407788810 0.268100120 -0.231567720 O3 O 0.370798380 0.474580210 0.511952210 N1 N 0.738562510 0.326774850 1.100486930 N2 N 1.300539140 0.311191820 -0.018123160 N3 N 0.562064510 0.458239060 0.511316380 N4 N 0.602717940 0.284395680 1.117649950 N5 N 1.164694830 0.268812480 -0.000959690 N6 N 0.426219740 0.415859770 0.528480070 #END data_T2_01938 loop_ _symmetry_equiv_pos_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 9.9941 _cell_length_b 25.5722 _cell_length_c 12.5012 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283252490 0.629491880 0.742112290 C2 C 0.436254350 0.630240170 0.739201690 C3 C 0.517390230 0.672841300 0.763553190 C4 C 0.655025420 0.665572380 0.756093540 C5 C 0.884387020 0.673934640 0.756193260 C6 C 0.237860940 0.612488380 0.630550160 C7 C 0.152149390 0.640163010 0.563510010 C8 C 0.122891130 0.617960520 0.464645970 C9 C 0.044235110 0.598760060 0.296069210 C10 C 0.244347060 0.585059160 0.817902180 C11 C 0.164135940 0.589674300 0.908418860 C12 C 0.140389580 0.544408430 0.967154010 C13 C 0.071913240 0.482642920 1.089443800 C14 C 0.383727170 0.540750820 0.685525750 C15 C 0.490922490 0.581956030 0.708412940 C16 C 0.628592840 0.574624970 0.700924780 C17 C 0.709820720 0.617175980 0.725233270 C18 C 0.292529510 0.564203950 0.599761070 C19 C 0.263353420 0.541945690 0.500880960 C20 C 0.177686570 0.569564060 0.433785320 C21 C 0.299015700 0.536774680 0.787113240 C22 C 0.275339250 0.491457540 0.845789930 C23 C 0.195184690 0.496012100 0.936293850 H1 H 0.240793420 0.666997050 0.766026620 H2 H 0.475162630 0.710128990 0.787340600 H3 H 0.109929800 0.677452680 0.587293580 H4 H 0.121925380 0.626966310 0.932197670 H5 H 0.758371750 0.736614260 0.797368360 H6 H -0.010800210 0.667789190 0.376128590 H7 H 0.014570960 0.561488660 1.102467370 H8 H 0.426194400 0.503247250 0.661610170 H9 H 0.670807470 0.537332250 0.677155560 H10 H 0.305575870 0.504654900 0.477107950 H11 H 0.317570200 0.454168970 0.822011750 H12 H 0.917300770 0.596244990 0.707860810 H13 H 0.148126040 0.527419290 0.286621290 H14 H 0.173497680 0.421119060 1.012958420 O1 O 0.995918210 0.691915520 0.764769600 O2 O -0.014350740 0.601515220 0.211504710 O3 O 0.018988040 0.461898580 1.165507560 N1 N 0.762444540 0.698972940 0.774220160 N2 N 0.042987210 0.634598490 0.380191910 N3 N 0.066684600 0.535164080 1.059576080 N4 N 0.848039130 0.623373860 0.726013990 N5 N 0.128582460 0.558999540 0.331985320 N6 N 0.152279900 0.459565010 1.011369770 #END data_T2_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 17.9307 _cell_length_b 17.3574 _cell_length_c 16.2308 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241730740 0.230496570 0.741111470 C2 C 0.206922050 0.280012690 0.808930650 C3 C 0.235900600 0.291372780 0.887545780 C4 C 0.195676850 0.338734760 0.940523620 C5 C 0.151644420 0.410417370 1.049504470 C6 C 0.182215990 0.171710770 0.716465160 C7 C 0.190410800 0.091979890 0.717322390 C8 C 0.129401420 0.048233840 0.692516100 C9 C 0.047015460 -0.048221820 0.657935200 C10 C 0.251866000 0.283574930 0.666714540 C11 C 0.318630210 0.297928570 0.625761300 C12 C 0.316205610 0.348294180 0.559140170 C13 C 0.341943540 0.425533560 0.447389450 C14 C 0.118612760 0.294548530 0.695461490 C15 C 0.139933480 0.314863400 0.784092300 C16 C 0.099636870 0.362263840 0.837021470 C17 C 0.128532550 0.373666530 0.915627540 C18 C 0.115226910 0.206561620 0.691626740 C19 C 0.054145650 0.162871770 0.666797690 C20 C 0.062256860 0.083165520 0.667620070 C21 C 0.184876950 0.318425930 0.641876080 C22 C 0.182365730 0.368819900 0.575236880 C23 C 0.249061480 0.383225900 0.534244090 H1 H 0.293763100 0.203427060 0.760407190 H2 H 0.287640370 0.264461030 0.906721770 H3 H 0.242148520 0.065067680 0.736504450 H4 H 0.370365430 0.271015530 0.644950410 H5 H 0.251428700 0.347263210 1.057620330 H6 H 0.155643400 -0.072621630 0.699129580 H7 H 0.425649000 0.361111170 0.506393420 H8 H 0.066579280 0.321619130 0.676171230 H9 H 0.047904950 0.389183410 0.817832190 H10 H 0.002411670 0.189790850 0.647614360 H11 H 0.130629100 0.395737850 0.556060310 H12 H 0.056682710 0.448579620 0.985411730 H13 H -0.039102360 0.028694360 0.626919090 H14 H 0.230902550 0.462426330 0.434183640 O1 O 0.145867960 0.440357820 1.116561410 O2 O 0.020063350 -0.111132530 0.645698060 O3 O 0.374698580 0.458553040 0.392560220 N1 N 0.208189510 0.361893610 1.021361240 N2 N 0.118589550 -0.030861140 0.686045370 N3 N 0.371143270 0.374825190 0.505747850 N4 N 0.103304750 0.416459870 0.982471500 N5 N 0.013704540 0.023705050 0.647156120 N6 N 0.266258290 0.429391620 0.466858460 #END data_T2_01940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.566 _cell_length_b 20.8661 _cell_length_c 24.072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.789332420 0.785122890 0.685280000 C2 C 0.652174420 0.764106750 0.676238580 C3 C 0.604368960 0.702716460 0.684646540 C4 C 0.476291060 0.693265660 0.674044990 C5 C 0.274954600 0.653140360 0.662766750 C6 C 0.833773100 0.813550720 0.630049070 C7 C 0.938694790 0.793739690 0.599603460 C8 C 0.963382510 0.825882860 0.550144080 C9 C 1.043985970 0.862524380 0.467159810 C10 C 0.784406090 0.840923500 0.726436640 C11 C 0.847775500 0.844117100 0.777047480 C12 C 0.830892300 0.899267040 0.808665870 C13 C 0.834766520 0.978368070 0.875319110 C14 C 0.646546000 0.877554300 0.651466870 C15 C 0.574484360 0.814398860 0.657840850 C16 C 0.446336760 0.805017220 0.647223090 C17 C 0.398420320 0.743674690 0.655604520 C18 C 0.756082510 0.863843120 0.611651150 C19 C 0.780660710 0.896041440 0.562179630 C20 C 0.885511660 0.876291930 0.531703400 C21 C 0.706715360 0.891215940 0.708038790 C22 C 0.689742440 0.946418270 0.739623750 C23 C 0.753021770 0.949676000 0.790225460 H1 H 0.849674630 0.746057380 0.699569780 H2 H 0.664372980 0.663879170 0.698860240 H3 H 0.998693420 0.754899110 0.613814800 H4 H 0.907768190 0.805272690 0.791255910 H5 H 0.425314870 0.595095080 0.689984010 H6 H 1.129372370 0.786790990 0.510908470 H7 H 0.937805820 0.892836050 0.884578960 H8 H 0.586197680 0.916616870 0.637176030 H9 H 0.386338620 0.843861730 0.633019430 H10 H 0.720657350 0.934882730 0.547973620 H11 H 0.629733560 0.985255930 0.725414640 H12 H 0.199457720 0.741301740 0.636499020 H13 H 0.903517260 0.932998740 0.457423750 H14 H 0.711950700 1.039043430 0.831093360 O1 O 0.185271230 0.617063170 0.661630370 O2 O 1.110012580 0.868848270 0.426430050 O3 O 0.858389410 1.008126840 0.917223280 N1 N 0.399413830 0.639371760 0.677980940 N2 N 1.057968760 0.818675360 0.510472070 N3 N 0.878812650 0.917876270 0.859988090 N4 N 0.277773510 0.718114730 0.649175460 N5 N 0.936327990 0.897418090 0.481666360 N6 N 0.757171710 0.996619130 0.831182520 #END data_T2_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 _cell_length_a 10.7179 _cell_length_b 14.5679 _cell_length_c 16.4281 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418990370 0.433619990 0.726802970 C2 C 0.545215100 0.481784930 0.718788290 C3 C 0.564952600 0.569476270 0.687729700 C4 C 0.687372440 0.601124280 0.685583270 C5 C 0.868489600 0.683999880 0.668981380 C6 C 0.430905460 0.343139830 0.680194080 C7 C 0.354511860 0.314226400 0.616665760 C8 C 0.380773110 0.229240320 0.582050890 C9 C 0.384416120 0.096864590 0.505537860 C10 C 0.405756770 0.407733340 0.816629040 C11 C 0.308244650 0.433164330 0.867828780 C12 C 0.313387770 0.402543130 0.947970190 C13 C 0.278059760 0.370507070 1.083251220 C14 C 0.601650390 0.333883800 0.778264400 C15 C 0.644600430 0.427518270 0.746788600 C16 C 0.767115850 0.459090830 0.744685990 C17 C 0.786988860 0.546731510 0.713648710 C18 C 0.530291510 0.288872800 0.708194450 C19 C 0.556677390 0.203839940 0.673622600 C20 C 0.480389800 0.174847340 0.610116140 C21 C 0.505142910 0.353466370 0.844629520 C22 C 0.510409020 0.322778360 0.924785160 C23 C 0.413003930 0.348150460 0.976035610 H1 H 0.341796260 0.475773130 0.705052630 H2 H 0.488190460 0.611386210 0.666112880 H3 H 0.277755610 0.356139260 0.595044460 H4 H 0.231495090 0.475080370 0.846202060 H5 H 0.693759730 0.737510170 0.635342440 H6 H 0.250581300 0.199982430 0.485715330 H7 H 0.153232570 0.450519930 1.014608600 H8 H 0.678850110 0.291734490 0.800012120 H9 H 0.843866560 0.417180070 0.766318870 H10 H 0.633433860 0.161932010 0.695251090 H11 H 0.587172000 0.280873110 0.946408110 H12 H 0.982688300 0.579748990 0.716743500 H13 H 0.539508080 0.042219780 0.567117240 H14 H 0.442159950 0.292756940 1.096009240 O1 O 0.941002750 0.744785300 0.652064170 O2 O 0.358908120 0.038773440 0.455545710 O3 O 0.231056300 0.367847690 1.150212260 N1 N 0.739226660 0.683351150 0.659073280 N2 N 0.324695020 0.180560990 0.519106300 N3 N 0.233617080 0.414884950 1.013815870 N4 N 0.894835470 0.598385260 0.702913770 N5 N 0.480304370 0.095595250 0.562946380 N6 N 0.389226520 0.329919230 1.057656240 #END data_T2_01942 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6739 _cell_length_b 14.4505 _cell_length_c 49.9202 _cell_angle_alpha 90.0 _cell_angle_beta 17.0319 _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 0.371917300 0.602440930 0.816207780 C2 C 0.135445610 0.522688440 0.883448020 C3 C -0.231439200 0.527620650 0.978067290 C4 C -0.398761690 0.446990140 1.027462130 C5 C -0.794708160 0.335535990 1.138378100 C6 C 0.679552550 0.611133190 0.761761870 C7 C 0.770267700 0.690450450 0.754045710 C8 C 1.060668590 0.684221630 0.701074280 C9 C 1.509474390 0.710080560 0.623063850 C10 C 0.543643490 0.569403510 0.748360070 C11 C 0.519955790 0.613611940 0.729403450 C12 C 0.695896430 0.572262250 0.665195920 C13 C 0.933437930 0.533299200 0.566452350 C14 C 0.727097760 0.450219030 0.735708120 C15 C 0.328700180 0.439864420 0.839647920 C16 C 0.161665560 0.359145460 0.888972250 C17 C -0.205058000 0.363973540 0.983560210 C18 C 0.872808280 0.528308660 0.717961540 C19 C 1.163375950 0.521973400 0.664949910 C20 C 1.254372820 0.601204920 0.657172340 C21 C 0.736899140 0.486578860 0.704559710 C22 C 0.913062270 0.445135930 0.640308070 C23 C 0.889599820 0.489245840 0.621294060 H1 H 0.221798910 0.666772710 0.850231960 H2 H -0.380680600 0.591586740 1.011889050 H3 H 0.621009620 0.754414700 0.787873150 H4 H 0.370679010 0.677574280 0.763237390 H5 H -0.962032960 0.472048730 1.171420090 H6 H 1.147474280 0.814947780 0.699641030 H7 H 0.620034620 0.653092870 0.647833800 H8 H 0.877197420 0.385884840 0.701689490 H9 H 0.310926260 0.295179830 0.855140160 H10 H 1.312620430 0.458005980 0.631123370 H11 H 1.062289900 0.381166740 0.606487630 H12 H -0.400213620 0.231266590 1.044086810 H13 H 1.709300510 0.574166400 0.572305770 H14 H 1.181860990 0.412311630 0.520498950 O1 O -1.066847650 0.296909460 1.211751550 O2 O 1.703877140 0.747287500 0.592092020 O3 O 1.011079240 0.534695840 0.524056640 N1 N -0.752887810 0.427783420 1.120598700 N2 N 1.220283580 0.748522600 0.679313890 N3 N 0.727020630 0.597142100 0.630833490 N4 N -0.450306990 0.298104840 1.052020360 N5 N 1.522863310 0.618843830 0.610735970 N6 N 1.029600480 0.467463160 0.562255460 #END data_T2_01943 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 33.1081 _cell_length_b 33.1081 _cell_length_c 12.1108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145749000 -0.001679080 0.491420720 C2 C 0.110079590 -0.021632280 0.432518920 C3 C 0.103805140 -0.022684550 0.318923160 C4 C 0.069346760 -0.042435600 0.281426170 C5 C 0.018048970 -0.070717870 0.178991930 C6 C 0.127497980 0.028558400 0.572853660 C7 C 0.135868840 0.069721730 0.577278780 C8 C 0.116062250 0.092193300 0.657836650 C9 C 0.091809900 0.141831110 0.773280480 C10 C 0.165390100 -0.034719300 0.561506300 C11 C 0.205617620 -0.046773730 0.556357770 C12 C 0.217674360 -0.077534690 0.627331570 C13 C 0.252227830 -0.126143920 0.725082590 C14 C 0.095616240 -0.034949350 0.626852430 C15 C 0.082802370 -0.039734680 0.506207610 C16 C 0.048319550 -0.059507240 0.468815530 C17 C 0.042006120 -0.060580100 0.355286130 C18 C 0.100220530 0.010455930 0.646542770 C19 C 0.080382620 0.032898610 0.727172540 C20 C 0.088721480 0.074048880 0.731696760 C21 C 0.138112650 -0.052821840 0.635195420 C22 C 0.150131700 -0.083596550 0.706250790 C23 C 0.190333800 -0.095679160 0.701191410 H1 H 0.166935450 0.012381770 0.434180800 H2 H 0.124874860 -0.008706450 0.262017180 H3 H 0.156936140 0.083700560 0.520367430 H4 H 0.226682110 -0.032793920 0.499440330 H5 H 0.066371470 -0.039977210 0.104002100 H6 H 0.133903020 0.154611020 0.648081900 H7 H 0.280760070 -0.090723820 0.603934920 H8 H 0.074427870 -0.049010320 0.684086790 H9 H 0.027256270 -0.073490530 0.525729760 H10 H 0.059316960 0.018916050 0.784081540 H11 H 0.129063220 -0.097578000 0.763154200 H12 H -0.012927660 -0.092603650 0.318226020 H13 H 0.054604490 0.101984660 0.862307850 H14 H 0.201461100 -0.143349700 0.818160690 O1 O -0.002730130 -0.081326400 0.102030480 O2 O 0.085971790 0.174251300 0.816651800 O3 O 0.278856740 -0.147982460 0.758656590 N1 N 0.054150480 -0.049021550 0.175917790 N2 N 0.117314070 0.132994640 0.684832240 N3 N 0.254684280 -0.096478040 0.643562150 N4 N 0.011442210 -0.077364730 0.291293030 N5 N 0.074605580 0.104651540 0.800207110 N6 N 0.211975830 -0.124821270 0.758937130 #END data_T2_01944 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 12.1936 _cell_length_b 81.4127 _cell_length_c 15.3797 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291474260 0.161633820 0.440301070 C2 C 0.280171960 0.179733140 0.415145910 C3 C 0.182210650 0.188362020 0.406751490 C4 C 0.189342380 0.204826870 0.383216580 C5 C 0.156616530 0.231793520 0.346371230 C6 C 0.356367500 0.153475740 0.366948400 C7 C 0.322484740 0.140021700 0.318006510 C8 C 0.393715700 0.134398080 0.253923630 C9 C 0.479289180 0.120598990 0.142258350 C10 C 0.365769730 0.161223280 0.520413820 C11 C 0.339775420 0.154289800 0.600521770 C12 C 0.418891580 0.155189570 0.665521160 C13 C 0.519015680 0.153430930 0.792089900 C14 C 0.478481220 0.175570670 0.413383860 C15 C 0.381922750 0.187316170 0.400500320 C16 C 0.389185140 0.203786930 0.376960350 C17 C 0.291329690 0.212427540 0.368536980 C18 C 0.458118890 0.161058820 0.352302570 C19 C 0.529461290 0.155446820 0.288215020 C20 C 0.495703180 0.141998750 0.239243740 C21 C 0.467521170 0.168806360 0.505768110 C22 C 0.546750850 0.169714810 0.570730290 C23 C 0.520878690 0.162790210 0.650841640 H1 H 0.212438330 0.155744190 0.451675570 H2 H 0.103631140 0.182505140 0.418071280 H3 H 0.243901620 0.134165580 0.329321460 H4 H 0.261188120 0.148434510 0.611830890 H5 H 0.028010770 0.215431420 0.374461160 H6 H 0.323423140 0.113631510 0.187601640 H7 H 0.359779930 0.143692880 0.782519380 H8 H 0.557513640 0.181461170 0.402006610 H9 H 0.467771260 0.209643040 0.365658300 H10 H 0.608043900 0.161303650 0.276908200 H11 H 0.625329630 0.175572410 0.559417420 H12 H 0.323815540 0.237476470 0.331884120 H13 H 0.619229250 0.135676280 0.145025430 H14 H 0.655585830 0.165737630 0.739941740 O1 O 0.110383950 0.244586740 0.330077500 O2 O 0.498394320 0.110878140 0.084657230 O3 O 0.546140080 0.150363650 0.866043110 N1 N 0.109768870 0.216779100 0.369407090 N2 N 0.386086760 0.121558380 0.194612770 N3 N 0.420107190 0.149672640 0.751078750 N4 N 0.269081260 0.228651940 0.346476430 N5 N 0.545398940 0.133431290 0.171681640 N6 N 0.579419550 0.161545560 0.728147870 #END data_T2_01945 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 30.5476 _cell_length_b 12.5324 _cell_length_c 12.476 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625063420 0.378334550 0.332681370 C2 C 0.642216680 0.269823280 0.295429820 C3 C 0.670907440 0.204275080 0.351768660 C4 C 0.682642870 0.108154900 0.303960450 C5 C 0.711713520 -0.055894120 0.261185700 C6 C 0.637221850 0.457926330 0.244619470 C7 C 0.661717680 0.550578770 0.258219700 C8 C 0.669252130 0.612697230 0.167665400 C9 C 0.690563970 0.740684310 0.046009520 C10 C 0.575106060 0.370074010 0.331287440 C11 C 0.547374020 0.388813230 0.417772200 C12 C 0.502669000 0.376991620 0.400122840 C13 C 0.427568520 0.368509330 0.413020720 C14 C 0.594880910 0.323969920 0.147385500 C15 C 0.625794280 0.240243580 0.194610170 C16 C 0.637502170 0.144105790 0.146688050 C17 C 0.666182280 0.078506340 0.202906440 C18 C 0.620799410 0.428346440 0.143799100 C19 C 0.628312100 0.490408640 0.053136960 C20 C 0.652791620 0.583048750 0.066611030 C21 C 0.558683560 0.340493980 0.230467080 C22 C 0.513968680 0.328643620 0.212690500 C23 C 0.486208410 0.347343160 0.299069070 H1 H 0.637820450 0.401307830 0.410992050 H2 H 0.683586090 0.227120630 0.429636670 H3 H 0.674399310 0.573420370 0.336085970 H4 H 0.560059190 0.411650600 0.495636340 H5 H 0.726986890 0.021496910 0.405948240 H6 H 0.707620500 0.750771850 0.208956250 H7 H 0.466853320 0.410021270 0.544956910 H8 H 0.582126010 0.300991450 0.069074250 H9 H 0.624814620 0.121261290 0.068828400 H10 H 0.615627480 0.467560330 -0.024724410 H11 H 0.501287580 0.305791590 0.134826680 H12 H 0.679244580 -0.064496110 0.112850220 H13 H 0.659877460 0.664780670 -0.084141790 H14 H 0.419110910 0.324030480 0.251858050 O1 O 0.732312240 -0.138301070 0.265466780 O2 O 0.706871160 0.819559570 0.006733310 O3 O 0.390641080 0.371993170 0.448050500 N1 N 0.709949220 0.025736160 0.337079380 N2 N 0.691839550 0.707881780 0.152812760 N3 N 0.466629860 0.389182940 0.467092500 N4 N 0.684236430 -0.020577230 0.179224920 N5 N 0.666127020 0.661568110 -0.005041950 N6 N 0.440917190 0.342869100 0.309237780 #END data_T2_01946 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 30.8299 _cell_length_b 9.7855 _cell_length_c 8.3581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891403330 0.927250030 0.359299100 C2 C 0.922233620 0.881362740 0.226346060 C3 C 0.957307500 0.793128250 0.244194740 C4 C 0.981512120 0.763838320 0.107969410 C5 C 1.030937870 0.684063570 -0.076179150 C6 C 0.892978000 1.083490210 0.360471240 C7 C 0.903452520 1.165260320 0.491123210 C8 C 0.903047110 1.306009910 0.467726510 C9 C 0.907048610 1.540038570 0.491811530 C10 C 0.845756320 0.888610900 0.303629140 C11 C 0.816532120 0.806473260 0.386454240 C12 C 0.776420530 0.783266010 0.315213820 C13 C 0.707141810 0.714691400 0.250993950 C14 C 0.872046250 1.032136030 0.085188480 C15 C 0.911701350 0.938431380 0.077202300 C16 C 0.935883530 0.909213330 -0.059183710 C17 C 0.970955340 0.821039550 -0.041521130 C18 C 0.882445710 1.140559350 0.211326520 C19 C 0.882028390 1.281346450 0.187741430 C20 C 0.892490410 1.363211580 0.318235730 C21 C 0.835223990 0.945679870 0.154484240 C22 C 0.795108140 0.922559030 0.083074280 C23 C 0.765863750 0.840467080 0.165723620 H1 H 0.899585530 0.882921140 0.475143560 H2 H 0.965437310 0.749047620 0.359380770 H3 H 0.911585650 1.121179920 0.606306180 H4 H 0.824669140 0.762393580 0.501633970 H5 H 1.033638290 0.626088740 0.165828900 H6 H 0.920212950 1.409735820 0.685830070 H7 H 0.737206330 0.654111570 0.465343540 H8 H 0.863866740 1.076462460 -0.030659870 H9 H 0.927745200 0.953281290 -0.174368190 H10 H 0.873893310 1.325414710 0.072553960 H11 H 0.786976870 0.966628710 -0.032116230 H12 H 1.003019450 0.791995740 -0.267754890 H13 H 0.889593200 1.575643900 0.252247470 H14 H 0.706587130 0.820021150 0.031761060 O1 O 1.061147210 0.624214890 -0.136595460 O2 O 0.912165390 1.653483440 0.546396380 O3 O 0.671801600 0.661008740 0.256792810 N1 N 1.017743260 0.681847200 0.083448820 N2 N 0.911652910 1.414859370 0.569844350 N3 N 0.740467120 0.708098240 0.363628970 N4 N 1.001252700 0.771200100 -0.150067390 N5 N 0.895162650 1.504212440 0.336327820 N6 N 0.723976740 0.797451060 0.130112140 #END data_T2_01947 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 15.2769 _cell_length_b 12.6514 _cell_length_c 22.1308 _cell_angle_alpha 90.0 _cell_angle_beta 81.1212 _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 0.875502160 0.755188520 0.489815160 C2 C 0.880268030 0.648959180 0.456457090 C3 C 0.954528820 0.584160510 0.444360820 C4 C 0.945317480 0.490179230 0.413316350 C5 C 0.964768580 0.329471700 0.364279860 C6 C 0.844461400 0.835899110 0.446211750 C7 C 0.888613410 0.928323180 0.425490470 C8 C 0.849280070 0.991602190 0.385825410 C9 C 0.813136020 1.121124750 0.320888570 C10 C 0.800197130 0.745216790 0.543743100 C11 C 0.807138210 0.761348360 0.605031610 C12 C 0.730588060 0.748307530 0.647395900 C13 C 0.625758140 0.736968680 0.733851590 C14 C 0.726966700 0.703294990 0.456120790 C15 C 0.799449650 0.620724000 0.438124030 C16 C 0.790133590 0.526726160 0.407068860 C17 C 0.864311220 0.461878340 0.394940680 C18 C 0.763642580 0.807663760 0.427878480 C19 C 0.724216520 0.870888030 0.388198080 C20 C 0.768273720 0.963301360 0.367449530 C21 C 0.719378210 0.716981310 0.525409890 C22 C 0.642742270 0.703913710 0.567739330 C23 C 0.649581950 0.720006710 0.629020320 H1 H 0.938278690 0.777117510 0.504053950 H2 H 1.016941150 0.605967440 0.458526010 H3 H 0.951029200 0.950126330 0.439651730 H4 H 0.869558100 0.783147480 0.619188190 H5 H 1.068425060 0.404293490 0.400113570 H6 H 0.929600520 1.129058990 0.360393900 H7 H 0.758064850 0.777340130 0.738456300 H8 H 0.664193060 0.681360930 0.441879400 H9 H 0.727712680 0.504919820 0.392916370 H10 H 0.661799010 0.849078040 0.374041740 H11 H 0.580328650 0.682100220 0.553578220 H12 H 0.833473900 0.322209200 0.346816490 H13 H 0.694648280 1.046976500 0.307097610 H14 H 0.523113090 0.695258060 0.685159040 O1 O 0.997877160 0.248537890 0.342274250 O2 O 0.815534820 1.200475440 0.290111080 O3 O 0.590237990 0.738503070 0.786669930 N1 N 1.004540550 0.409003860 0.394252880 N2 N 0.874692330 1.086931750 0.357092580 N3 N 0.714235200 0.757973200 0.710722920 N4 N 0.878002230 0.364795610 0.365548650 N5 N 0.748154260 1.042723230 0.328387990 N6 N 0.587696910 0.713764510 0.682018460 #END data_T2_01948 loop_ _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 11.1546 _cell_length_b 12.6446 _cell_length_c 36.4132 _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 0.452016240 0.529695050 0.133100580 C2 C 0.320687650 0.536142930 0.144985400 C3 C 0.276805750 0.516225960 0.180090140 C4 C 0.153827040 0.526444100 0.185366550 C5 C -0.038620220 0.532123540 0.208127510 C6 C 0.456017910 0.451641090 0.101028440 C7 C 0.525945000 0.360642030 0.099164440 C8 C 0.516808320 0.299772100 0.067462310 C9 C 0.534471250 0.174269110 0.021978230 C10 C 0.483138630 0.637994140 0.116990060 C11 C 0.575837590 0.703706650 0.128557250 C12 C 0.589471460 0.799588590 0.110292000 C13 C 0.649154440 0.963387750 0.089608270 C14 C 0.311326280 0.583331360 0.080021070 C15 C 0.244138290 0.565326580 0.116104750 C16 C 0.121093890 0.575589350 0.121343100 C17 C 0.077099670 0.555695650 0.156418770 C18 C 0.379467980 0.480824760 0.072147600 C19 C 0.370231300 0.420006050 0.040416840 C20 C 0.440080740 0.329023400 0.038514450 C21 C 0.406588630 0.667178000 0.088109230 C22 C 0.420124830 0.763070100 0.069809930 C23 C 0.512744330 0.828840140 0.081344270 H1 H 0.511472180 0.507025750 0.155534100 H2 H 0.335932380 0.493697000 0.202394400 H3 H 0.585064770 0.338108290 0.121469830 H4 H 0.634949570 0.681166990 0.150863880 H5 H 0.108165170 0.491765770 0.241525480 H6 H 0.632841100 0.164155350 0.071103830 H7 H 0.737809520 0.886594070 0.133025080 H8 H 0.251863760 0.605998430 0.057588910 H9 H 0.061980440 0.598138050 0.099037970 H10 H 0.311111140 0.442550020 0.018112810 H11 H 0.360997140 0.785607930 0.047506990 H12 H -0.114375760 0.576607030 0.157565110 H13 H 0.410302300 0.248997300 -0.012857050 H14 H 0.515270060 0.971434360 0.049064110 O1 O -0.123710260 0.527183370 0.228689820 O2 O 0.565427450 0.096896030 0.004850450 O3 O 0.703285490 1.045774370 0.086183140 N1 N 0.081690450 0.512792410 0.216146110 N2 N 0.572451900 0.206341970 0.056738280 N3 N 0.670660740 0.882082200 0.114650640 N4 N -0.038163780 0.558485730 0.170927350 N5 N 0.452597060 0.252034840 0.011519580 N6 N 0.550805860 0.927775440 0.069431910 #END data_T2_01949 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 18.272 _cell_length_b 18.272 _cell_length_c 18.272 _cell_angle_alpha 114.6531 _cell_angle_beta 114.6531 _cell_angle_gamma 114.6531 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168529380 0.448929870 0.621693930 C2 C 0.088775170 0.383839590 0.495002710 C3 C 0.016143210 0.391474050 0.440678310 C4 C -0.049870350 0.325018130 0.324301390 C5 C -0.174619080 0.234693080 0.136594030 C6 C 0.135102390 0.357096960 0.621874630 C7 C 0.101417070 0.342226950 0.674243670 C8 C 0.074372750 0.253270620 0.664593260 C9 C 0.021559800 0.121435830 0.673865550 C10 C 0.289809520 0.515738210 0.672741970 C11 C 0.386196150 0.634264710 0.767851870 C12 C 0.489251120 0.678737670 0.800945880 C13 C 0.676546080 0.793158800 0.889102110 C14 C 0.180351430 0.317134000 0.511332750 C15 C 0.095207770 0.312129430 0.434955280 C16 C 0.029227750 0.245605940 0.318533560 C17 C -0.043422770 0.253141310 0.264114340 C18 C 0.141534840 0.285386190 0.561826710 C19 C 0.114501590 0.196357260 0.552097450 C20 C 0.080820040 0.181393360 0.604405950 C21 C 0.296242090 0.444027530 0.612694010 C22 C 0.399280480 0.488395670 0.645706360 C23 C 0.495698760 0.606861060 0.740759020 H1 H 0.163529550 0.504628350 0.668331940 H2 H 0.011187740 0.446866430 0.487061690 H3 H 0.096452760 0.397613380 0.720619480 H4 H 0.381221420 0.689644050 0.814219030 H5 H -0.154472060 0.351465570 0.260206420 H6 H 0.025141890 0.247786160 0.752090000 H7 H 0.624763390 0.862741520 0.949114760 H8 H 0.185344490 0.261431710 0.464687810 H9 H 0.034207720 0.190233490 0.272166020 H10 H 0.119472900 0.140978930 0.505722510 H11 H 0.404241490 0.433010050 0.599323020 H12 H -0.135771800 0.142993160 0.085639100 H13 H 0.043844400 0.039314850 0.577524950 H14 H 0.643464230 0.654268630 0.774548850 O1 O -0.245289490 0.204659170 0.049554510 O2 O -0.009364800 0.068492130 0.695622750 O3 O 0.778191590 0.876194440 0.954390840 N1 N -0.129497110 0.312152900 0.245370740 N2 N 0.038495120 0.215161880 0.705457470 N3 N 0.599377180 0.790374430 0.889772510 N4 N -0.119425410 0.199875580 0.151353780 N5 N 0.048566060 0.102883960 0.611439860 N6 N 0.609448400 0.678096690 0.795754920 #END data_T2_01950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7737 _cell_length_b 19.3035 _cell_length_c 14.8123 _cell_angle_alpha 90.0 _cell_angle_beta 78.315 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204010260 0.572583430 0.279018080 C2 C 0.114962920 0.506808950 0.293479200 C3 C 0.133447780 0.451003050 0.349289730 C4 C 0.040962250 0.395779270 0.353263940 C5 C -0.081265120 0.293592580 0.383217550 C6 C 0.259221750 0.578564880 0.175039790 C7 C 0.399041130 0.583099950 0.131232340 C8 C 0.427911280 0.588238370 0.035569010 C9 C 0.529644410 0.597460740 -0.118353880 C10 C 0.102818580 0.633112330 0.305471930 C11 C 0.111094810 0.683495900 0.371363420 C12 C 0.008384750 0.734489460 0.385431110 C13 C -0.132730060 0.828339010 0.434030180 C14 C 0.006571580 0.573650100 0.186787020 C15 C 0.007536370 0.507389490 0.243296160 C16 C -0.085072230 0.452183720 0.247210830 C17 C -0.066714110 0.396361130 0.302964300 C18 C 0.151794610 0.579145310 0.124856350 C19 C 0.180518720 0.584280520 0.029152460 C20 C 0.320234920 0.588820120 -0.014730950 C21 C -0.004608800 0.633692800 0.255288580 C22 C -0.107426160 0.684676450 0.269283930 C23 C -0.099291410 0.735071380 0.335131600 H1 H 0.287452490 0.572130190 0.317997860 H2 H 0.216408720 0.450561160 0.388051170 H3 H 0.482003020 0.582652650 0.169992920 H4 H 0.194058230 0.683042290 0.410122740 H5 H 0.090649970 0.316369240 0.443462070 H6 H 0.649938150 0.594568530 -0.015726750 H7 H 0.043521740 0.805922090 0.489990740 H8 H -0.076871860 0.574098630 0.147808180 H9 H -0.168044610 0.452638110 0.208459050 H10 H 0.097547320 0.584729600 -0.009600220 H11 H -0.190395720 0.685119420 0.230529540 H12 H -0.221655470 0.318056680 0.297572490 H13 H 0.337633090 0.596257560 -0.161616820 H14 H -0.268782180 0.807610390 0.344099610 O1 O -0.119032190 0.237001170 0.413647620 O2 O 0.615554410 0.602405950 -0.189465420 O3 O -0.180941430 0.879998110 0.474767960 N1 N 0.029626640 0.333299820 0.400916370 N2 N 0.552777930 0.593513420 -0.028603560 N3 N -0.014426920 0.791221740 0.444414190 N4 N -0.138572520 0.334208770 0.322344300 N5 N 0.384578850 0.594421920 -0.107175800 N6 N -0.182626410 0.792130340 0.365842100 #END data_T2_01951 loop_ _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 22.9416 _cell_length_b 26.1693 _cell_length_c 12.2221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.569733690 0.120071670 0.982781060 C2 C 0.543126040 0.117395850 0.868165020 C3 C 0.542220840 0.074630850 0.800491380 C4 C 0.515787710 0.079996200 0.698696240 C5 C 0.478157780 0.068886430 0.525703240 C6 C 0.614194150 0.163611350 0.979793440 C7 C 0.673064980 0.159715330 1.005991010 C8 C 0.706417580 0.203959590 0.998099040 C9 C 0.779119310 0.264600810 0.998421130 C10 C 0.520812880 0.137772150 1.058910050 C11 C 0.501148990 0.112139160 1.151605090 C12 C 0.455945190 0.134638530 1.210220170 C13 C 0.383661780 0.155146260 1.333282840 C14 C 0.524311630 0.205713110 0.922117850 C15 C 0.518411840 0.163993490 0.835158300 C16 C 0.491948840 0.169416590 0.733351060 C17 C 0.491016020 0.126702140 0.665612780 C18 C 0.589479860 0.210209290 0.946786400 C19 C 0.622792420 0.254502020 0.938849800 C20 C 0.681645990 0.250665680 0.965015350 C21 C 0.496098480 0.184370090 1.025903000 C22 C 0.450876830 0.206925360 1.084464250 C23 C 0.431173540 0.181344380 1.177136860 H1 H 0.588930240 0.083876720 1.008415250 H2 H 0.561303970 0.038643030 0.825992380 H3 H 0.692149310 0.123726720 1.031483830 H4 H 0.520234920 0.076149700 1.177088440 H5 H 0.519899880 0.009096510 0.609742060 H6 H 0.795429420 0.188274540 1.042527420 H7 H 0.433383070 0.088063330 1.349069520 H8 H 0.505115000 0.241906930 0.896476480 H9 H 0.472857840 0.205404100 0.707868730 H10 H 0.603702610 0.290488760 0.913359450 H11 H 0.431788800 0.242911460 1.058964690 H12 H 0.448051910 0.144562830 0.513786220 H13 H 0.723581520 0.323741350 0.946573950 H14 H 0.361535920 0.223530310 1.253114950 O1 O 0.464217010 0.049854960 0.439305800 O2 O 0.826105070 0.285194790 1.007753410 O3 O 0.350577450 0.153570720 1.410365850 N1 N 0.507393280 0.045911150 0.612856850 N2 N 0.765121580 0.213510250 1.017662890 N3 N 0.426482900 0.119782570 1.304415620 N4 N 0.468697900 0.118869590 0.561177890 N5 N 0.726426320 0.286468680 0.965983230 N6 N 0.387787450 0.192741020 1.252736070 #END data_T2_01952 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 36.4431 _cell_length_b 36.8958 _cell_length_c 7.2957 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635971210 0.840457080 0.698387580 C2 C 0.673870740 0.827164160 0.638372730 C3 C 0.704608020 0.823837010 0.750329260 C4 C 0.736697090 0.811169580 0.669311190 C5 C 0.795335450 0.791875060 0.604028330 C6 C 0.626673970 0.872544630 0.573999280 C7 C 0.617720870 0.907387630 0.631812130 C8 C 0.610107000 0.932896470 0.496637240 C9 C 0.595468280 0.984053980 0.331414580 C10 C 0.608999830 0.810292430 0.647999440 C11 C 0.585196800 0.792781120 0.768047970 C12 C 0.562732100 0.765921240 0.695128290 C13 C 0.520686560 0.720426180 0.644804500 C14 C 0.638360040 0.823836720 0.355040570 C15 C 0.675170430 0.818121000 0.451557270 C16 C 0.707251860 0.805442000 0.370321760 C17 C 0.737999810 0.802105380 0.482061440 C18 C 0.627973700 0.863501460 0.387182570 C19 C 0.620364820 0.888992410 0.251800680 C20 C 0.611409760 0.923832340 0.309386980 C21 C 0.610299560 0.801249190 0.461182660 C22 C 0.587840730 0.774386070 0.388038550 C23 C 0.564034800 0.756857040 0.507878950 H1 H 0.634962930 0.847481310 0.843495390 H2 H 0.703601280 0.830818480 0.894611190 H3 H 0.616716890 0.914369980 0.776093450 H4 H 0.584196000 0.799764630 0.912328560 H5 H 0.780080650 0.808422320 0.869046470 H6 H 0.597098080 0.984361490 0.619468800 H7 H 0.528644310 0.743007260 0.906382100 H8 H 0.639370850 0.816812520 0.209933160 H9 H 0.708252880 0.798455140 0.226045510 H10 H 0.621368530 0.882006420 0.107523800 H11 H 0.588847480 0.767401390 0.243760460 H12 H 0.783859180 0.782132450 0.325945620 H13 H 0.600875730 0.958071650 0.076367470 H14 H 0.532422260 0.716717920 0.363280060 O1 O 0.827357760 0.783722670 0.619679680 O2 O 0.587017940 1.014805830 0.291876510 O3 O 0.497112540 0.697800680 0.668722230 N1 N 0.771593150 0.804736450 0.739174920 N2 N 0.600438990 0.969308870 0.505722380 N3 N 0.536400550 0.743558740 0.774084530 N4 N 0.773628090 0.790577420 0.446675790 N5 N 0.602474150 0.955149930 0.213223030 N6 N 0.538435670 0.729399690 0.481585050 #END data_T2_01953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.3181 _cell_length_b 14.3583 _cell_length_c 15.4551 _cell_angle_alpha 50.5375 _cell_angle_beta 99.7109 _cell_angle_gamma 133.8131 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301002390 0.245033080 0.906619160 C2 C 0.375567300 0.235077930 0.985286250 C3 C 0.353382100 0.200048540 1.090837190 C4 C 0.432039590 0.196636420 1.149618890 C5 C 0.533206270 0.176573210 1.278516320 C6 C 0.414307310 0.438547840 0.767656050 C7 C 0.424718000 0.574665080 0.690169530 C8 C 0.535969200 0.742423810 0.565871430 C9 C 0.697271140 1.038238940 0.356893190 C10 C 0.235795200 0.099903740 0.909999640 C11 C 0.096098690 -0.048769270 0.952250810 C12 C 0.057205160 -0.165877510 0.947730090 C13 C -0.058598920 -0.395815870 0.959818650 C14 C 0.480395620 0.301266090 0.823380140 C15 C 0.473175220 0.265674300 0.939995710 C16 C 0.551929720 0.262285610 0.998710390 C17 C 0.529874400 0.227303790 1.104223130 C18 C 0.511916020 0.469144680 0.722365140 C19 C 0.623267760 0.636902730 0.598041960 C20 C 0.633804510 0.773091830 0.520475350 C21 C 0.333403840 0.130500290 0.864708860 C22 C 0.294647510 0.013468460 0.860123520 C23 C 0.155039680 -0.135210280 0.902334410 H1 H 0.225188050 0.221268540 0.941800620 H2 H 0.277987690 0.176402730 1.125817300 H3 H 0.349329940 0.551025870 0.725152370 H4 H 0.020718190 -0.072400170 0.987236450 H5 H 0.379281960 0.140256290 1.309408730 H6 H 0.529475360 0.929104880 0.465656660 H7 H -0.162517150 -0.383781330 1.017660090 H8 H 0.556213880 0.325032600 0.788203420 H9 H 0.627302260 0.285899060 0.963734680 H10 H 0.698646560 0.660522730 0.563068890 H11 H 0.370034170 0.037097470 0.825152500 H12 H 0.663043120 0.229204510 1.177742520 H13 H 0.813235420 1.018052720 0.333988630 H14 H 0.121244680 -0.294830560 0.885991130 O1 O 0.562059860 0.157025410 1.362232420 O2 O 0.759319380 1.193116020 0.254015320 O3 O -0.149566750 -0.531282560 0.979049790 N1 N 0.436308830 0.166474660 1.254572430 N2 N 0.576809040 0.904363690 0.465344370 N3 N -0.070460470 -0.323648970 0.981639930 N4 N 0.589134580 0.214379490 1.183660600 N5 N 0.729635450 0.952269250 0.394432640 N6 N 0.082365750 -0.275743950 0.910728360 #END data_T2_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,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.513 _cell_length_b 12.2226 _cell_length_c 37.5326 _cell_angle_alpha 90.0 _cell_angle_beta 21.0126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329941940 0.365734220 0.737432260 C2 C 0.301514480 0.451204540 0.785703630 C3 C 0.211588940 0.439556780 0.875558180 C4 C 0.200122800 0.527145840 0.906882150 C5 C 0.144680020 0.645486630 0.990263610 C6 C 0.301016330 0.421775730 0.721585910 C7 C 0.210655220 0.385385440 0.757526210 C8 C 0.198768090 0.448220890 0.734913170 C9 C 0.142563790 0.520867080 0.718742020 C10 C 0.482801140 0.344941380 0.633758060 C11 C 0.545291070 0.243953730 0.595864560 C12 C 0.686289460 0.242177680 0.499404720 C13 C 0.912248890 0.195579110 0.346944900 C14 C 0.469579450 0.542274730 0.633256570 C15 C 0.377491560 0.547260300 0.729021380 C16 C 0.366136260 0.634947120 0.760259110 C17 C 0.276276550 0.623424910 0.850068110 C18 C 0.376993710 0.517832190 0.664903400 C19 C 0.365204060 0.580777910 0.642226060 C20 C 0.274921660 0.544500310 0.678099180 C21 C 0.558778710 0.440997870 0.577075460 C22 C 0.699838890 0.439345170 0.480565100 C23 C 0.762443130 0.338456500 0.442590740 H1 H 0.270924490 0.291125370 0.781462500 H2 H 0.152923810 0.365365670 0.919325890 H3 H 0.151982010 0.311198980 0.801300510 H4 H 0.486608180 0.169772680 0.639646610 H5 H 0.055797890 0.489681170 1.046888850 H6 H 0.053871070 0.375585400 0.798301450 H7 H 0.758505190 0.077794680 0.457937670 H8 H 0.528591260 0.616887210 0.589231770 H9 H 0.424826350 0.709125620 0.716474840 H10 H 0.423886210 0.654960980 0.598448260 H11 H 0.758511420 0.513533710 0.436794790 H12 H 0.276674580 0.768930000 0.882105170 H13 H 0.274749690 0.654833180 0.633515840 H14 H 0.979382030 0.357043350 0.293153080 O1 O 0.093035710 0.684254050 1.051996710 O2 O 0.090517490 0.534389750 0.725483300 O3 O 1.016003980 0.143264940 0.278444980 N1 N 0.121858740 0.542774500 0.990825470 N2 N 0.120041910 0.436059580 0.758312390 N3 N 0.779142520 0.157506820 0.439931890 N4 N 0.240817080 0.693170090 0.902077330 N5 N 0.238999580 0.586455650 0.669564770 N6 N 0.898100620 0.307902880 0.351184010 #END data_T2_01955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.597 _cell_length_b 15.2993 _cell_length_c 11.7535 _cell_angle_alpha 90.0 _cell_angle_beta 82.2968 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357157930 1.175259610 0.042985880 C2 C 0.334669250 1.087076040 0.037941870 C3 C 0.305448490 1.051063490 0.124393600 C4 C 0.288462460 0.969726230 0.103080720 C5 C 0.251776210 0.839384840 0.110807490 C6 C 0.405065380 1.156099320 0.020466710 C7 C 0.435052290 1.178128190 0.092229570 C8 C 0.477286650 1.154853400 0.056215890 C9 C 0.549891120 1.131679370 0.036805780 C10 C 0.346625810 1.227487090 -0.060592970 C11 C 0.327458440 1.309524740 -0.056984170 C12 C 0.320523340 1.346269170 -0.161165700 C13 C 0.302378940 1.433863280 -0.306385220 C14 C 0.378931920 1.094650390 -0.148774830 C15 C 0.346516530 1.043216650 -0.066395420 C16 C 0.329547390 0.961847440 -0.087842220 C17 C 0.300337260 0.925764860 -0.001499130 C18 C 0.416912770 1.112239540 -0.083871170 C19 C 0.459151360 1.088911080 -0.120008430 C20 C 0.489161560 1.110891790 -0.048364060 C21 C 0.358473150 1.183627320 -0.164930970 C22 C 0.351557480 1.220308080 -0.269220910 C23 C 0.332398100 1.302307950 -0.265745370 H1 H 0.347955060 1.209324550 0.124030750 H2 H 0.296297290 1.084944010 0.204967910 H3 H 0.425900740 1.212002650 0.172808210 H4 H 0.318306670 1.343392150 0.023599670 H5 H 0.244379430 0.928114360 0.248635940 H6 H 0.517304880 1.195718830 0.180881520 H7 H 0.290700200 1.472351870 -0.133301500 H8 H 0.388133630 1.060580320 -0.229816440 H9 H 0.338695460 0.927981560 -0.168428900 H10 H 0.468299130 1.055039260 -0.200590830 H11 H 0.360705240 1.186429350 -0.349798290 H12 H 0.278821190 0.800608200 -0.054688280 H13 H 0.551747100 1.068214320 -0.122443910 H14 H 0.325142840 1.344846440 -0.436626140 O1 O 0.228237940 0.779544570 0.143950490 O2 O 0.586708100 1.131034680 0.054952710 O3 O 0.289073400 1.494367100 -0.357702620 N1 N 0.259201850 0.916188420 0.168965000 N2 N 0.514491610 1.166490590 0.105596260 N3 N 0.302542210 1.425259620 -0.188287190 N4 N 0.277751240 0.847517280 0.005602810 N5 N 0.533041010 1.097818900 -0.057765620 N6 N 0.321091530 1.356588010 -0.351649360 #END data_T2_01956 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 12.4735 _cell_length_b 11.1503 _cell_length_c 23.8316 _cell_angle_alpha 90.0 _cell_angle_beta 102.1669 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.738440440 0.836276330 0.092491920 C2 C 0.831577560 0.787010160 0.066464910 C3 C 0.874983530 0.841438640 0.023620950 C4 C 0.959911980 0.781986520 0.005681640 C5 C 1.098517680 0.721968510 -0.038311730 C6 C 0.650287480 0.738709700 0.084134460 C7 C 0.541218260 0.752508630 0.056143750 C8 C 0.473638690 0.652421360 0.053067700 C9 C 0.330788820 0.517420170 0.036512180 C10 C 0.783972290 0.844563840 0.157199310 C11 C 0.787352180 0.947379010 0.190639860 C12 C 0.832256980 0.936332050 0.249008040 C13 C 0.897013100 0.965663720 0.345852620 C14 C 0.812300450 0.633667160 0.136823860 C15 C 0.871764760 0.676770360 0.090586050 C16 C 0.956729840 0.617196160 0.072686460 C17 C 1.000192710 0.671490470 0.029858870 C18 C 0.690474870 0.628469090 0.108255690 C19 C 0.622965590 0.528263790 0.105209710 C20 C 0.513919280 0.541924880 0.077244830 C21 C 0.824159860 0.734323250 0.181320600 C22 C 0.869098840 0.723135310 0.239705490 C23 C 0.872537610 0.825836260 0.273185250 H1 H 0.707227020 0.921903710 0.073754510 H2 H 0.843949170 0.926583350 0.004997720 H3 H 0.510185510 0.837650650 0.037516520 H4 H 0.756320900 1.032517760 0.172007900 H5 H 1.012797840 0.883310330 -0.060446880 H6 H 0.309937810 0.696049420 0.008059870 H7 H 0.828336190 1.106416510 0.291253060 H8 H 0.843517350 0.548038520 0.155558260 H9 H 0.987769950 0.532062630 0.091320970 H10 H 0.654007220 0.443127600 0.123840300 H11 H 0.900141450 0.637995540 0.258331420 H12 H 1.129628400 0.562826450 0.009676820 H13 H 0.426767110 0.375565730 0.078184600 H14 H 0.945164650 0.785931810 0.361377020 O1 O 1.163938370 0.719334440 -0.069281930 O2 O 0.240775560 0.473383550 0.020703360 O3 O 0.921669110 1.012375570 0.392655950 N1 N 1.020639600 0.810145010 -0.035213950 N2 N 0.363197900 0.634978950 0.028859040 N3 N 0.848066140 1.018820010 0.293755360 N4 N 1.083561310 0.637541310 0.002552850 N5 N 0.426119690 0.462374910 0.066625500 N6 N 0.910988200 0.846215990 0.331522000 #END data_T2_01957 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 21.4225 _cell_length_b 7.2166 _cell_length_c 23.282 _cell_angle_alpha 90.0 _cell_angle_beta 84.9663 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199956530 0.714833800 0.568812480 C2 C 0.167028320 0.770958480 0.627177160 C3 C 0.160158850 0.660729970 0.676377560 C4 C 0.128561110 0.737565400 0.725452150 C5 C 0.081027090 0.797686530 0.816080170 C6 C 0.151831210 0.741092360 0.524689130 C7 C 0.132172200 0.605735610 0.487695510 C8 C 0.087788210 0.657447520 0.450553750 C9 C 0.016665960 0.671207890 0.382064540 C10 C 0.250943200 0.860076930 0.554404260 C11 C 0.314624160 0.824774240 0.542420030 C12 C 0.353600320 0.976563160 0.530298950 C13 C 0.436326880 1.175025980 0.507991090 C14 C 0.155977170 1.047682320 0.568568280 C15 C 0.143099180 0.952061770 0.627044190 C16 C 0.111483710 1.029118120 0.676107240 C17 C 0.104576370 0.919089760 0.725318910 C18 C 0.127901820 0.922196700 0.524556180 C19 C 0.083496530 0.974127600 0.487425290 C20 C 0.063803220 0.838972050 0.450420480 C21 C 0.227013880 1.041181500 0.554271350 C22 C 0.265948650 1.193164030 0.542149740 C23 C 0.329615660 1.158087160 0.530165690 H1 H 0.218542120 0.574161870 0.568917440 H2 H 0.178645850 0.520869510 0.676478510 H3 H 0.150655430 0.465871080 0.487799410 H4 H 0.333102860 0.684904690 0.542527220 H5 H 0.124002400 0.541502230 0.795369210 H6 H 0.065084620 0.425715900 0.398022830 H7 H 0.449279610 0.886958170 0.513323110 H8 H 0.137389130 1.188351800 0.568466730 H9 H 0.093009270 1.168992850 0.676003220 H10 H 0.065018360 1.113998330 0.487324150 H11 H 0.247465860 1.333029890 0.542051570 H12 H 0.054436660 1.067996900 0.794982850 H13 H -0.004480370 0.952211600 0.397635260 H14 H 0.379713640 1.413452880 0.512935500 O1 O 0.061399960 0.780765860 0.866164770 O2 O -0.015978880 0.628694610 0.344271900 O3 O 0.488635080 1.234505350 0.495718710 N1 N 0.113693270 0.667922590 0.780644390 N2 N 0.058575600 0.559610710 0.408977920 N3 N 0.417941400 0.991042190 0.516809830 N4 N 0.076227210 0.951478250 0.780436250 N5 N 0.021109170 0.843166110 0.408769990 N6 N 0.380475090 1.274598060 0.516601940 #END data_T2_01958 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9864 _cell_length_b 16.2152 _cell_length_c 13.4036 _cell_angle_alpha 90.0 _cell_angle_beta 112.3091 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.660878990 0.267862040 0.901953250 C2 C 0.773968150 0.216319080 0.959895770 C3 C 0.863614500 0.198142320 0.921064590 C4 C 0.959780270 0.150073550 0.986283030 C5 C 1.134413180 0.074390770 1.061213960 C6 C 0.553678430 0.213121010 0.893365940 C7 C 0.458053580 0.192243450 0.798575890 C8 C 0.368903630 0.141481830 0.807827600 C9 C 0.201529880 0.060841670 0.779472620 C10 C 0.662903770 0.337804900 0.979203970 C11 C 0.659170680 0.421766150 0.956605420 C12 C 0.661945400 0.475867890 1.038067900 C13 C 0.664234170 0.588762110 1.142986770 C14 C 0.672444820 0.214704000 1.087083100 C15 C 0.780260970 0.187395840 1.060625120 C16 C 0.876415180 0.139308490 1.125961520 C17 C 0.966087800 0.121083100 1.087246590 C18 C 0.559971250 0.184197440 0.994095860 C19 C 0.470854630 0.133408940 1.003475010 C20 C 0.375211010 0.112491090 0.908791230 C21 C 0.669196750 0.308881420 1.079934060 C22 C 0.671971430 0.362931850 1.161503280 C23 C 0.668252890 0.446877540 1.139031260 H1 H 0.655994000 0.290326120 0.823712500 H2 H 0.858753910 0.220488520 0.843273960 H3 H 0.453197340 0.214584240 0.720784200 H4 H 0.654319060 0.444100490 0.878812270 H5 H 1.085742050 0.130536660 0.909161280 H6 H 0.231679130 0.118139600 0.651227630 H7 H 0.655312960 0.601442400 0.984029780 H8 H 0.677335690 0.192236180 1.165323990 H9 H 0.881275410 0.116979200 1.203759330 H10 H 0.475719050 0.111074310 1.081271760 H11 H 0.676839840 0.340590690 1.239298500 H12 H 1.104036570 0.046452280 1.201996820 H13 H 0.249971530 0.034056390 0.944063200 H14 H 0.673604810 0.517357930 1.276864730 O1 O 1.229109760 0.040601140 1.074715790 O2 O 0.107347680 0.024326740 0.735938650 O3 O 0.663777900 0.659110820 1.173055540 N1 N 1.062293220 0.121018030 0.972780750 N2 N 0.263423480 0.109412180 0.731511720 N3 N 0.659644140 0.561483520 1.042796650 N4 N 1.072146050 0.075732650 1.130493950 N5 N 0.273276600 0.064126290 0.889224870 N6 N 0.669497430 0.516197830 1.200510080 #END data_T2_01959 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 30.2653 _cell_length_b 7.2179 _cell_length_c 41.8601 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039331440 0.604595510 0.410552030 C2 C -0.000839370 0.651353070 0.431211470 C3 C -0.026138650 0.525348500 0.448496940 C4 C -0.061515450 0.595778800 0.465897940 C5 C -0.122415560 0.639995280 0.497958930 C6 C 0.029137190 0.679409880 0.377165600 C7 C 0.029043530 0.576996520 0.348994890 C8 C 0.018882900 0.671031130 0.320930200 C9 C 0.004526320 0.758811000 0.269084540 C10 C 0.077452590 0.722045340 0.423419560 C11 C 0.117976990 0.655475770 0.434153290 C12 C 0.148442250 0.785359130 0.445004900 C13 C 0.209063190 0.939300720 0.464984520 C14 C 0.021419740 0.954115380 0.410753610 C15 C -0.010585060 0.841527270 0.431321130 C16 C -0.045962770 0.912188060 0.448720050 C17 C -0.071283800 0.786395120 0.466007880 C18 C 0.019391380 0.869585240 0.377275240 C19 C 0.009219120 0.963840080 0.349218050 C20 C 0.009114440 0.861647760 0.321040070 C21 C 0.067706790 0.912220870 0.423529250 C22 C 0.098152680 1.042317130 0.434376390 C23 C 0.138673960 0.975975060 0.445114850 H1 H 0.046899980 0.456877780 0.410467260 H2 H -0.018607500 0.378479360 0.448413450 H3 H 0.036571270 0.430124300 0.348911600 H4 H 0.125500760 0.508599810 0.434070120 H5 H -0.095338050 0.375339090 0.490422600 H6 H 0.020882100 0.484119120 0.280887230 H7 H 0.208127320 0.649350270 0.460239150 H8 H 0.013848450 1.101830600 0.410839220 H9 H -0.053485190 1.059065030 0.448806120 H10 H 0.001693370 1.110714040 0.349304310 H11 H 0.090623000 1.189187700 0.434462570 H12 H -0.123670360 0.928204230 0.490741480 H13 H -0.007449310 1.036985360 0.281205770 H14 H 0.179795330 1.202216160 0.460557360 O1 O -0.153349350 0.611780990 0.515633770 O2 O -0.000696620 0.754661360 0.240422550 O3 O 0.245234260 0.971678000 0.475992780 N1 N -0.092832110 0.511140410 0.485332940 N2 N 0.015872300 0.612886280 0.289337060 N3 N 0.191022940 0.767444830 0.457089970 N4 N -0.108091020 0.808898430 0.485504670 N5 N 0.000613080 0.910644170 0.289508790 N6 N 0.175763810 1.065203060 0.457261770 #END data_T2_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,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 15.4128 _cell_length_b 19.8775 _cell_length_c 15.0986 _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 0.470885030 0.746253560 0.000443000 C2 C 0.554401350 0.787283750 0.009279360 C3 C 0.561667130 0.856683950 -0.000416910 C4 C 0.643753860 0.884634710 0.010261380 C5 C 0.762594200 0.954319940 0.021055250 C6 C 0.488612650 0.693228300 -0.070716800 C7 C 0.440553240 0.683527670 -0.147703380 C8 C 0.467298210 0.632355470 -0.204322530 C9 C 0.483995980 0.556014490 -0.317717550 C10 C 0.460657040 0.707800590 0.087577870 C11 C 0.389107450 0.710374570 0.143709360 C12 C 0.392359720 0.671485250 0.220243020 C13 C 0.365702190 0.617816480 0.352595810 C14 C 0.603985340 0.672483900 0.036708040 C15 C 0.626821260 0.747145500 0.029011250 C16 C 0.708979000 0.775037570 0.039720380 C17 C 0.716342130 0.844403180 0.030039200 C18 C 0.561033090 0.653089820 -0.050984910 C19 C 0.587866760 0.601880530 -0.107565660 C20 C 0.539886720 0.592123860 -0.184544930 C21 C 0.533077520 0.667662120 0.107309910 C22 C 0.536420130 0.628727830 0.183846670 C23 C 0.464947810 0.631253780 0.240020840 H1 H 0.414635170 0.777432380 -0.014884390 H2 H 0.505732230 0.887680580 -0.015648000 H3 H 0.384622340 0.714527580 -0.162938180 H4 H 0.333181090 0.741378200 0.128469940 H5 H 0.638300050 0.991965580 -0.007834450 H6 H 0.383237280 0.627311580 -0.317976980 H7 H 0.274952120 0.683905440 0.295696730 H8 H 0.660238840 0.641308570 0.052033870 H9 H 0.764905470 0.744036380 0.054967640 H10 H 0.643797140 0.570882540 -0.092322060 H11 H 0.592354980 0.597733230 0.199085390 H12 H 0.848835880 0.875277810 0.049529170 H13 H 0.593771970 0.510622510 -0.260612920 H14 H 0.485487320 0.567216430 0.353059410 O1 O 0.808178960 1.003910980 0.021555260 O2 O 0.473164760 0.524956850 -0.385790830 O3 O 0.330944950 0.599296390 0.420232110 N1 N 0.673550290 0.950551930 0.005261520 N2 N 0.434975740 0.609465940 -0.284847840 N3 N 0.333676490 0.662386530 0.289156560 N4 N 0.786938990 0.887707020 0.036156100 N5 N 0.548364800 0.546621250 -0.253953610 N6 N 0.447065610 0.599541800 0.320051100 #END data_T2_01961 loop_ _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 20.5753 _cell_length_b 22.6275 _cell_length_c 11.3856 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086443820 0.858776120 0.681413250 C2 C 0.012811480 0.864342410 0.666503250 C3 C -0.019486300 0.879781360 0.563575330 C4 C -0.086993210 0.882423870 0.568025970 C5 C -0.196215790 0.892900810 0.529361360 C6 C 0.104897980 0.900326700 0.782009470 C7 C 0.150044580 0.946037520 0.776225840 C8 C 0.160003030 0.978952610 0.877846100 C9 C 0.193750020 1.045290730 1.018509000 C10 C 0.098799720 0.796072110 0.726386810 C11 C 0.138796960 0.754113850 0.673807460 C12 C 0.143600210 0.699337860 0.728614020 C13 C 0.167829570 0.603833240 0.782874640 C14 C 0.023821460 0.835994670 0.872482610 C15 C -0.021261300 0.851946950 0.770464370 C16 C -0.088795030 0.854567380 0.775045960 C17 C -0.121145240 0.869999560 0.672228750 C18 C 0.070824960 0.887931250 0.885971270 C19 C 0.080735010 0.920823280 0.987698570 C20 C 0.125850930 0.966528470 0.982049170 C21 C 0.064726620 0.783676560 0.830348610 C22 C 0.069487820 0.728899860 0.885279110 C23 C 0.109448300 0.686913550 0.832816590 H1 H 0.112907800 0.868405070 0.600660610 H2 H 0.006831400 0.889348580 0.483285680 H3 H 0.176358700 0.955607890 0.695933850 H4 H 0.165107050 0.763688050 0.593512870 H5 H -0.125449430 0.907071410 0.399166580 H6 H 0.231570080 1.046580650 0.846985560 H7 H 0.207825320 0.642427820 0.631247720 H8 H -0.002646200 0.826367450 0.953232090 H9 H -0.115107140 0.844988340 0.855336010 H10 H 0.054419410 0.911247350 1.067986360 H11 H 0.043168430 0.719327880 0.965564790 H12 H -0.224504380 0.871035950 0.701397150 H13 H 0.132516370 1.010544660 1.149217430 H14 H 0.108771410 0.606392770 0.933479920 O1 O -0.247102190 0.902116930 0.479237400 O2 O 0.221824880 1.085348290 1.067421920 O3 O 0.190630640 0.554519560 0.784056240 N1 N -0.133431680 0.896059200 0.483541360 N2 N 0.200512480 1.026559720 0.902420390 N3 N 0.178318040 0.648529400 0.700643270 N4 N -0.186779850 0.876651400 0.646314480 N5 N 0.147164000 1.007152210 1.065193430 N6 N 0.124969510 0.629121690 0.863416380 #END data_T2_01962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.4149 _cell_length_b 11.2637 _cell_length_c 19.8353 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.873123220 0.165048190 0.524359990 C2 C 0.825712390 0.188742870 0.572947200 C3 C 0.776655550 0.125992360 0.575665190 C4 C 0.738510940 0.161451270 0.623719620 C5 C 0.663338310 0.184031610 0.692608050 C6 C 0.883280030 0.281752570 0.486954520 C7 C 0.882633260 0.297234490 0.417346120 C8 C 0.892915660 0.410939560 0.393060340 C9 C 0.907123010 0.577914880 0.328445080 C10 C 0.923675690 0.144128580 0.568341750 C11 C 0.956981490 0.043870610 0.567186700 C12 C 1.001221060 0.041803290 0.611374230 C13 C 1.078097360 -0.004892160 0.673135510 C14 C 0.892562700 0.339779460 0.605019400 C15 C 0.836289540 0.283814300 0.616834060 C16 C 0.798170740 0.319380310 0.664936940 C17 C 0.749112670 0.256743680 0.667708530 C18 C 0.893857170 0.376824720 0.530841600 C19 C 0.904148580 0.490624430 0.506618870 C20 C 0.903517330 0.506232400 0.437049210 C21 C 0.934252870 0.239200670 0.612228930 C22 C 0.978496680 0.237259660 0.656458830 C23 C 1.011822800 0.137095470 0.655363050 H1 H 0.864905670 0.091202290 0.490271720 H2 H 0.768491670 0.052561770 0.541773470 H3 H 0.874465170 0.223806140 0.383454370 H4 H 0.948808520 -0.029554910 0.533294650 H5 H 0.666512270 0.051614950 0.618006870 H6 H 0.889703380 0.412213110 0.284614710 H7 H 1.046218220 -0.121351900 0.600187100 H8 H 0.900776560 0.413625720 0.639108760 H9 H 0.806344190 0.392798480 0.698833850 H10 H 0.912317900 0.564044850 0.540515730 H11 H 0.986661300 0.310683320 0.690355200 H12 H 0.697261480 0.328002030 0.745592710 H13 H 0.920453840 0.688600280 0.412200140 H14 H 1.076968140 0.155036500 0.727771950 O1 O 0.618898260 0.170189290 0.718504600 O2 O 0.912051540 0.643807920 0.280616040 O3 O 1.117618050 -0.056999290 0.695104550 N1 N 0.686595940 0.119420190 0.639878380 N2 N 0.895357940 0.456722460 0.328028360 N3 N 1.041768750 -0.042347750 0.623193610 N4 N 0.703156720 0.268274570 0.708592610 N5 N 0.911918380 0.605577160 0.396742570 N6 N 1.058329290 0.106506840 0.691908010 #END data_T2_01963 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 12.1471 _cell_length_b 23.7075 _cell_length_c 24.187 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195808720 0.593647190 0.750004190 C2 C 0.307414630 0.623533900 0.750029390 C3 C 0.324056500 0.681617040 0.750068020 C4 C 0.432453910 0.700558430 0.750101550 C5 C 0.592458110 0.752609220 0.750153780 C6 C 0.195833620 0.554896180 0.699435570 C7 C 0.118636870 0.555255800 0.656916190 C8 C 0.133170500 0.516456630 0.614387060 C9 C 0.119938460 0.461942870 0.535895640 C10 C 0.195795830 0.554873010 0.800555150 C11 C 0.118593940 0.555228980 0.843072190 C12 C 0.133127590 0.516430200 0.885601760 C13 C 0.119899790 0.461919400 0.964095270 C14 C 0.359033750 0.523986930 0.750004210 C15 C 0.396225410 0.585631610 0.750029430 C16 C 0.504709620 0.604518830 0.750068080 C17 C 0.521471180 0.662568030 0.750101630 C18 C 0.284644990 0.516993660 0.699435530 C19 C 0.299292030 0.478156870 0.656916270 C20 C 0.222187970 0.478466160 0.614386950 C21 C 0.284607320 0.516970480 0.800555200 C22 C 0.299248030 0.478130440 0.843072140 C23 C 0.222144630 0.478439860 0.885601860 H1 H 0.126827900 0.623088970 0.750003660 H2 H 0.255463030 0.710886770 0.750073140 H3 H 0.050048060 0.584528400 0.656918920 H4 H 0.050010360 0.584504850 0.843071940 H5 H 0.436744150 0.791327570 0.750142130 H6 H 0.004144910 0.525217980 0.553991400 H7 H 0.004127790 0.525207560 0.946009210 H8 H 0.428019280 0.494548050 0.750003720 H9 H 0.573295300 0.575244310 0.750073340 H10 H 0.367882250 0.448885160 0.656919150 H11 H 0.367843290 0.448861750 0.843071900 H12 H 0.694930790 0.681139970 0.750142240 H13 H 0.262330040 0.415029330 0.553991780 H14 H 0.262313280 0.415019060 0.946008710 O1 O 0.656238610 0.791843120 0.750182750 O2 O 0.088040950 0.442321230 0.492555340 O3 O 0.088027070 0.442313070 1.007446780 N1 N 0.477671760 0.754439750 0.750138480 N2 N 0.073033500 0.505529990 0.566657710 N3 N 0.072998110 0.505508440 0.933334670 N4 N 0.616723860 0.695095670 0.750138620 N5 N 0.212086020 0.446186110 0.566657610 N6 N 0.212050740 0.446164500 0.933334740 #END data_T2_01964 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 16.5617 _cell_length_b 17.4448 _cell_length_c 20.3857 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207664000 0.386585670 0.504985930 C2 C 0.186567990 0.471537340 0.512198840 C3 C 0.133168300 0.502649840 0.557697130 C4 C 0.122147700 0.581692560 0.556359690 C5 C 0.083289660 0.706650990 0.574332310 C6 C 0.188561190 0.365366470 0.433851860 C7 C 0.136827650 0.307188870 0.413454190 C8 C 0.127482530 0.296918070 0.346207050 C9 C 0.091726290 0.257040740 0.242545850 C10 C 0.299452990 0.381152900 0.511923780 C11 C 0.340960590 0.336274140 0.557189570 C12 C 0.424877570 0.339310530 0.555625610 C13 C 0.561244680 0.323996570 0.573190930 C14 C 0.283091240 0.471840210 0.421651000 C15 C 0.227608120 0.517924310 0.466856210 C16 C 0.216649310 0.597007270 0.465464220 C17 C 0.163283280 0.628187400 0.510911670 C18 C 0.229601490 0.411753760 0.388508880 C19 C 0.220309470 0.401547440 0.321220370 C20 C 0.168617990 0.343413010 0.300758810 C21 C 0.340493390 0.427540260 0.466580850 C22 C 0.424441840 0.430632100 0.464956150 C23 C 0.466013100 0.385805230 0.510177700 H1 H 0.175784600 0.350556890 0.540205940 H2 H 0.101480430 0.466821950 0.592718160 H3 H 0.105134740 0.271364720 0.448475020 H4 H 0.309261680 0.300454140 0.592210000 H5 H 0.037332360 0.615780550 0.630861370 H6 H 0.045062730 0.204156180 0.327110270 H7 H 0.474898720 0.265470450 0.629822950 H8 H 0.314967090 0.507872990 0.386431880 H9 H 0.248352580 0.632829930 0.430448460 H10 H 0.252007790 0.437373730 0.286204390 H11 H 0.456134190 0.466462310 0.429939460 H12 H 0.156642160 0.750634730 0.499043510 H13 H 0.164373710 0.339009010 0.195292000 H14 H 0.594208640 0.400323430 0.498004050 O1 O 0.050472970 0.762819230 0.596806400 O2 O 0.060634060 0.222172040 0.197849590 O3 O 0.625192740 0.302712230 0.595447410 N1 N 0.074454640 0.630479050 0.593884850 N2 N 0.081676470 0.245458620 0.309760220 N3 N 0.483736850 0.302792380 0.592898200 N4 N 0.138711750 0.703107700 0.522891400 N5 N 0.145933170 0.318087580 0.238766680 N6 N 0.547993800 0.375421420 0.521904720 #END data_T2_01965 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.0658 _cell_length_b 24.5128 _cell_length_c 17.5973 _cell_angle_alpha 90.0 _cell_angle_beta 65.2891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362500080 0.928044490 0.380974960 C2 C 0.312726340 0.877297590 0.366221410 C3 C 0.342451990 0.848404420 0.291545170 C4 C 0.287138360 0.803118500 0.290853750 C5 C 0.222165800 0.726699170 0.257267900 C6 C 0.284012490 0.972422030 0.412023280 C7 C 0.289580900 1.023532780 0.375861890 C8 C 0.210109410 1.058268970 0.413700650 C9 C 0.100563050 1.129532550 0.451228080 C10 C 0.387311310 0.914474090 0.454718360 C11 C 0.479742950 0.916838010 0.454446080 C12 C 0.487156940 0.902811190 0.528179060 C13 C 0.537965970 0.884075110 0.631951080 C14 C 0.211210870 0.898890170 0.512632550 C15 C 0.230409780 0.861434740 0.437856530 C16 C 0.175009090 0.816137180 0.437260440 C17 C 0.204630490 0.787218730 0.362655410 C18 C 0.201695310 0.956559110 0.483658800 C19 C 0.122136240 0.991265100 0.521578600 C20 C 0.127601150 1.042369260 0.485502360 C21 C 0.304994160 0.898611080 0.526353970 C22 C 0.312299120 0.884570630 0.600161960 C23 C 0.404649260 0.886911480 0.599980600 H1 H 0.426437900 0.940364760 0.325331260 H2 H 0.406031870 0.860654940 0.236225410 H3 H 0.353157380 1.035781900 0.320538320 H4 H 0.543315360 0.929085720 0.399118020 H5 H 0.347286530 0.765538390 0.169157110 H6 H 0.235963450 1.134335310 0.346733160 H7 H 0.636403000 0.909607640 0.512174760 H8 H 0.147271050 0.886567690 0.568272980 H9 H 0.111441410 0.803885340 0.492589260 H10 H 0.058565190 0.979011920 0.576903690 H11 H 0.248723780 0.872316290 0.655482780 H12 H 0.107979770 0.719422550 0.377411160 H13 H -0.003342810 1.088220260 0.554988400 H14 H 0.397095710 0.863492920 0.720429510 O1 O 0.209067670 0.688887980 0.218895210 O2 O 0.062857240 1.173280570 0.452135600 O3 O 0.588808530 0.878109320 0.669427550 N1 N 0.295907870 0.765946290 0.228420580 N2 N 0.191771680 1.110910830 0.394515730 N3 N 0.566330060 0.900721460 0.549274330 N4 N 0.167023950 0.741109590 0.340580580 N5 N 0.062887370 1.086074040 0.506675440 N6 N 0.437445820 0.875884570 0.661434250 #END data_T2_01966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.1881 _cell_length_b 17.3026 _cell_length_c 23.7862 _cell_angle_alpha 90.0 _cell_angle_beta 157.1503 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241910950 0.280788140 0.255508910 C2 C 0.241688890 0.309729500 0.315928710 C3 C 0.169705580 0.319206350 0.237701500 C4 C 0.183024680 0.346324400 0.312800630 C5 C 0.170359490 0.388688760 0.384455520 C6 C 0.286401390 0.343502960 0.290100720 C7 C 0.252019260 0.381394940 0.190146960 C8 C 0.302952760 0.436926700 0.243520100 C9 C 0.359707820 0.531718070 0.275079600 C10 C 0.301444260 0.210571630 0.347060600 C11 C 0.279700680 0.136682880 0.295007430 C12 C 0.343272460 0.080406210 0.396292200 C13 C 0.423351290 -0.031155600 0.516278160 C14 C 0.393698760 0.312155380 0.528317770 C15 C 0.324276870 0.326796350 0.464364300 C16 C 0.337700420 0.353922690 0.539639260 C17 C 0.265804640 0.363430910 0.461581340 C18 C 0.368989870 0.360570040 0.438537210 C19 C 0.420015800 0.416111680 0.492087890 C20 C 0.385732870 0.454033470 0.392301030 C21 C 0.384032790 0.227638620 0.495497260 C22 C 0.447696280 0.171399560 0.596946620 C23 C 0.426052260 0.097512630 0.545072600 H1 H 0.177760150 0.267532930 0.140212260 H2 H 0.105924880 0.306017490 0.123066410 H3 H 0.188236030 0.368210600 0.075510410 H4 H 0.215914460 0.123503970 0.180368970 H5 H 0.062770950 0.356087030 0.169323890 H6 H 0.236123150 0.487024780 0.069191740 H7 H 0.294380600 -0.028282120 0.290009510 H8 H 0.457847210 0.325413320 0.643613760 H9 H 0.401486310 0.367095640 0.654280380 H10 H 0.483799210 0.429289080 0.606727570 H11 H 0.511476950 0.184582550 0.711584510 H12 H 0.302866620 0.405703060 0.600848710 H13 H 0.476219730 0.536640000 0.500716970 H14 H 0.534476980 0.021334360 0.721534320 O1 O 0.140508540 0.407360200 0.382945110 O2 O 0.368199240 0.579331400 0.251430580 O3 O 0.444712510 -0.097490180 0.541460610 N1 N 0.126888970 0.362071190 0.269326840 N2 N 0.289035510 0.484556560 0.175662290 N3 N 0.343535980 0.002554510 0.382206170 N4 N 0.256197940 0.388792870 0.501734260 N5 N 0.418344340 0.511278690 0.408069680 N6 N 0.472844970 0.029276420 0.614613890 #END data_T2_01967 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 19.9389 _cell_length_b 19.9389 _cell_length_c 19.9389 _cell_angle_alpha 113.6068 _cell_angle_beta 113.6068 _cell_angle_gamma 113.6068 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228369930 0.350545310 0.781626030 C2 C 0.120400440 0.295498850 0.731173520 C3 C 0.067193180 0.318944810 0.694067410 C4 C -0.030700810 0.259510810 0.650604720 C5 C -0.191865150 0.186015140 0.573180230 C6 C 0.279988190 0.381128460 0.882617840 C7 C 0.360997090 0.476597840 0.972889200 C8 C 0.397353050 0.489198500 1.056828370 C9 C 0.483955390 0.548641050 1.214520530 C10 C 0.230370750 0.274159080 0.723345560 C11 C 0.269622130 0.279664680 0.679660220 C12 C 0.264202760 0.202277000 0.629603760 C13 C 0.273699510 0.095635080 0.539990230 C14 C 0.148892850 0.203081550 0.770320770 C15 C 0.077157030 0.215263680 0.725022350 C16 C -0.020769900 0.155735720 0.681555000 C17 C -0.074044820 0.179089050 0.644439170 C18 C 0.236744490 0.300892840 0.876466720 C19 C 0.273032910 0.313386990 0.960376570 C20 C 0.354009000 0.408776750 1.050663070 C21 C 0.187126930 0.193923290 0.717194280 C22 C 0.181658560 0.116454880 0.667147870 C23 C 0.220858880 0.121855390 0.623438210 H1 H 0.261956400 0.412867300 0.786403220 H2 H 0.100592930 0.380906870 0.698812570 H3 H 0.394392380 0.538561100 0.977635140 H4 H 0.303012520 0.341629620 0.684407440 H5 H -0.096855960 0.310314460 0.599255880 H6 H 0.521865500 0.642297960 1.186403650 H7 H 0.329353760 0.227564470 0.568857830 H8 H 0.115301200 0.140759290 0.765542160 H9 H -0.054165330 0.093764910 0.676798510 H10 H 0.239633150 0.251417380 0.955620880 H11 H 0.148254320 0.054487120 0.662393930 H12 H -0.222571420 0.077058540 0.581373340 H13 H 0.396151810 0.409042100 1.168521720 H14 H 0.203640130 -0.005690580 0.550977110 O1 O -0.268897530 0.167633980 0.532126060 O2 O 0.543759190 0.603670520 1.303304810 O3 O 0.290896230 0.058941090 0.492190440 N1 N -0.103350150 0.261865820 0.607120560 N2 N 0.475384480 0.572400230 1.156331120 N3 N 0.295340420 0.184481640 0.578717130 N4 N -0.171056930 0.136240570 0.597489460 N5 N 0.407677340 0.446775060 1.146700160 N6 N 0.227633140 0.058856170 0.569085910 #END data_T2_01968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 31.4768 _cell_length_b 13.6804 _cell_length_c 9.7221 _cell_angle_alpha 90.0 _cell_angle_beta 40.0275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.792272360 0.012420930 0.117078680 C2 C 0.791529490 0.015414970 0.276197070 C3 C 0.798791360 0.098565820 0.339275440 C4 C 0.796664710 0.085922490 0.486463440 C5 C 0.796853030 0.104411380 0.721367060 C6 C 0.846748650 -0.059669490 -0.057955380 C7 C 0.900460110 -0.039665900 -0.275922340 C8 C 0.944787270 -0.115474230 -0.409836600 C9 C 1.030699150 -0.213557470 -0.693706600 C10 C 0.727098560 -0.035046660 0.235333680 C11 C 0.680191410 0.005677630 0.264052200 C12 C 0.623873940 -0.049400320 0.376897390 C13 C 0.524035520 -0.109221630 0.548455040 C14 C 0.775556040 -0.158033360 0.266706190 C15 C 0.782434070 -0.077329450 0.357609420 C16 C 0.780290090 -0.090088590 0.504879300 C17 C 0.787548110 -0.007037530 0.568065210 C18 C 0.837653270 -0.152414510 0.023457340 C19 C 0.881958640 -0.228322210 -0.110316470 C20 C 0.935670860 -0.208434470 -0.328235120 C21 C 0.718003070 -0.127791700 0.316746770 C22 C 0.661690190 -0.182977680 0.429656690 C23 C 0.614757320 -0.142360140 0.458499000 H1 H 0.799337860 0.084460710 0.053844650 H2 H 0.805809580 0.170192050 0.276407960 H3 H 0.907481340 0.031962360 -0.338788940 H4 H 0.687216380 0.077308220 0.201185820 H5 H 0.808979320 0.224247720 0.558290240 H6 H 1.023062100 -0.066856240 -0.737214780 H7 H 0.559211020 0.028673460 0.400017880 H8 H 0.768491930 -0.230070730 0.329945190 H9 H 0.773259290 -0.161716670 0.567763780 H10 H 0.874930830 -0.299948320 -0.047431210 H11 H 0.654666280 -0.254601820 0.492541240 H12 H 0.782537580 -0.045374250 0.794968720 H13 H 0.996619940 -0.336479190 -0.500538140 H14 H 0.532769920 -0.240949620 0.636692470 O1 O 0.799474090 0.140289300 0.828557490 O2 O 1.080653050 -0.242059860 -0.873004360 O3 O 0.471413400 -0.116582220 0.620695870 N1 N 0.802107180 0.151558100 0.581583080 N2 N 1.002362450 -0.120732590 -0.630211090 N3 N 0.568494870 -0.031388840 0.433476030 N4 N 0.787866290 0.006347080 0.709051620 N5 N 0.988121840 -0.265943530 -0.502742580 N6 N 0.554254050 -0.176599870 0.560945130 #END data_T2_01969 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.4219 _cell_length_b 14.8023 _cell_length_c 9.8652 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.596768530 0.820930350 0.852361470 C2 C 0.597445600 0.719787650 0.884107930 C3 C 0.566001170 0.673642310 0.963571990 C4 C 0.572584700 0.581245260 0.980319390 C5 C 0.568136810 0.430907500 1.038638160 C6 C 0.642722470 0.858018000 0.898874730 C7 C 0.649359540 0.928125640 0.990775870 C8 C 0.694032590 0.952011700 1.019948040 C9 C 0.759877080 1.016283220 1.101180150 C10 C 0.596405050 0.828731280 0.697748430 C11 C 0.564086540 0.874181120 0.620532320 C12 C 0.569792290 0.873396670 0.480548120 C13 C 0.563717850 0.892131720 0.249586810 C14 C 0.664430710 0.738667660 0.740733460 C15 C 0.634260670 0.675028570 0.823370840 C16 C 0.640887890 0.582596190 0.840024840 C17 C 0.609485340 0.536382070 0.919441060 C18 C 0.679537810 0.813258610 0.838137460 C19 C 0.724247010 0.837078410 0.867227520 C20 C 0.730933370 0.907148460 0.959069950 C21 C 0.633220360 0.783971800 0.637010960 C22 C 0.638973660 0.783134480 0.496984860 C23 C 0.606692840 0.828533620 0.419669850 H1 H 0.568172460 0.855694220 0.899541350 H2 H 0.537567050 0.708213230 1.010466330 H3 H 0.620925580 0.962692090 1.037678560 H4 H 0.535652860 0.908742600 0.667445030 H5 H 0.519900970 0.525449380 1.106465260 H6 H 0.695439450 1.061368380 1.163711630 H7 H 0.515851670 0.947687240 0.384089630 H8 H 0.693026310 0.703898870 0.693559200 H9 H 0.669318820 0.548030900 0.793103870 H10 H 0.752678110 0.802508760 0.820314770 H11 H 0.667405240 0.748560220 0.450082130 H12 H 0.626927920 0.395327680 0.929893540 H13 H 0.802466650 0.931248360 0.987138030 H14 H 0.622879250 0.817567120 0.207517960 O1 O 0.555491640 0.360273420 1.087652870 O2 O 0.786049660 1.064174560 1.162829320 O3 O 0.550170240 0.914851650 0.138850410 N1 N 0.548286920 0.516069690 1.051393760 N2 N 0.712483330 1.017352120 1.104956170 N3 N 0.544508240 0.911040930 0.375715820 N4 N 0.605928670 0.445989850 0.956296850 N5 N 0.770125130 0.947271910 1.009859990 N6 N 0.602150030 0.840960630 0.280619180 #END data_T2_01970 loop_ _symmetry_equiv_pos_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 13.1765 _cell_length_b 13.1722 _cell_length_c 15.2 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677851000 0.541128000 0.929718350 C2 C 0.647954680 0.594747420 0.844295880 C3 C 0.554597570 0.639853990 0.826790300 C4 C 0.542290630 0.684976880 0.744729510 C5 C 0.484178740 0.768233790 0.621450920 C6 C 0.710738140 0.433932080 0.903535560 C7 C 0.670175410 0.343780100 0.935844670 C8 C 0.710683800 0.253617860 0.903616050 C9 C 0.750051500 0.087209110 0.872314350 C10 C 0.773503110 0.594729810 0.962804260 C11 C 0.785700950 0.639819340 1.044934180 C12 C 0.878977940 0.684938340 1.062535210 C13 C 1.015732780 0.768208380 1.123196170 C14 C 0.822088330 0.541150350 0.814888370 C15 C 0.726434480 0.594759540 0.781816890 C16 C 0.714235790 0.639878760 0.699699560 C17 C 0.620952880 0.684989110 0.682105270 C18 C 0.789218360 0.433944100 0.841056090 C19 C 0.829815190 0.343805000 0.808752500 C20 C 0.789346100 0.253629820 0.840991560 C21 C 0.851983430 0.594741980 0.900324780 C22 C 0.945339810 0.639843990 0.917842700 C23 C 0.957640080 0.684950590 0.999911150 H1 H 0.616890080 0.541119460 0.978246320 H2 H 0.493993630 0.639849820 0.875049670 H3 H 0.609566060 0.343775500 0.984098920 H4 H 0.725085240 0.639813820 1.093182530 H5 H 0.392562480 0.749028250 0.733466620 H6 H 0.635976810 0.125548900 0.963139570 H7 H 0.879193550 0.749018460 1.192807940 H8 H 0.883044640 0.541160670 0.766356060 H9 H 0.774852750 0.639893800 0.651452480 H10 H 0.890426830 0.343819560 0.760500410 H11 H 1.005945360 0.639857130 0.869584750 H12 H 0.620714990 0.749063660 0.551830540 H13 H 0.864130980 0.125583560 0.781504860 H14 H 1.107347000 0.749051920 1.011172450 O1 O 0.430367650 0.814207860 0.570664050 O2 O 0.750084780 -0.004690560 0.872332130 O3 O 1.069527470 0.814204980 1.173980630 N1 N 0.460929570 0.735608240 0.706405740 N2 N 0.688605960 0.152414230 0.921229030 N3 N 0.916116820 0.735567570 1.136066590 N4 N 0.583806370 0.735627350 0.608581710 N5 N 0.811482370 0.152433220 0.823404510 N6 N 1.038993470 0.735586820 1.038242090 #END data_T2_01971 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 19.8073 _cell_length_b 41.2013 _cell_length_c 15.5391 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413634680 0.317750140 0.276061950 C2 C 0.427118710 0.332119290 0.365188950 C3 C 0.392503370 0.324465060 0.440443430 C4 C 0.412500870 0.340256990 0.515358390 C5 C 0.425554510 0.359171630 0.653773110 C6 C 0.399697370 0.346561780 0.216570070 C7 C 0.342013530 0.351057430 0.166835010 C8 C 0.338942850 0.378999880 0.116727050 C9 C 0.309428490 0.420334720 0.024403510 C10 C 0.480550070 0.303089360 0.245990440 C11 C 0.490856500 0.271028740 0.221027740 C12 C 0.555792730 0.262405520 0.195705840 C13 C 0.651792090 0.236254880 0.149132220 C14 C 0.510814280 0.359460470 0.275425340 C15 C 0.479994270 0.354813890 0.364842420 C16 C 0.500059260 0.370628920 0.439738740 C17 C 0.465499390 0.363004350 0.515011100 C18 C 0.452573200 0.369256570 0.216223560 C19 C 0.449570560 0.397221780 0.166130510 C20 C 0.391941340 0.401747350 0.116379730 C21 C 0.533426010 0.325784110 0.245643990 C22 C 0.598412840 0.317192890 0.220323120 C23 C 0.608791150 0.285152810 0.195358510 H1 H 0.372563280 0.300122650 0.276333760 H2 H 0.351671710 0.306935350 0.440707580 H3 H 0.301179420 0.333529050 0.167104070 H4 H 0.450019370 0.253501970 0.221302280 H5 H 0.351795330 0.324444990 0.622333480 H6 H 0.245484850 0.380438180 0.046137440 H7 H 0.558917560 0.211913870 0.160348590 H8 H 0.551884320 0.377088720 0.275158870 H9 H 0.540900130 0.388153670 0.439468260 H10 H 0.490408990 0.414747850 0.165864780 H11 H 0.639248220 0.334720640 0.220062460 H12 H 0.505512600 0.390421660 0.621326340 H13 H 0.399202590 0.446414660 0.045128410 H14 H 0.712634600 0.277890760 0.159339650 O1 O 0.418129560 0.363335960 0.730306210 O2 O 0.278501580 0.436877310 -0.026496890 O3 O 0.690175130 0.215531430 0.123523080 N1 N 0.389433810 0.338447670 0.599735930 N2 N 0.289988210 0.390825290 0.060779700 N3 N 0.583162160 0.233193450 0.167584900 N4 N 0.472221770 0.373980850 0.599193400 N5 N 0.372775970 0.426358610 0.060237520 N6 N 0.665950140 0.268726720 0.167042760 #END data_T2_01972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.7497 _cell_length_b 14.0873 _cell_length_c 11.1466 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889757890 0.230214740 0.227819280 C2 C 0.912302970 0.270980380 0.333831390 C3 C 0.950649070 0.299461360 0.331961030 C4 C 0.965963080 0.334866380 0.438241500 C5 C 1.004287060 0.397170960 0.587186400 C6 C 0.874377590 0.133914100 0.269312080 C7 C 0.880830690 0.047109280 0.213186690 C8 C 0.864240800 -0.032792350 0.265194250 C9 C 0.843681900 -0.183281530 0.313965600 C10 C 0.854557090 0.294184510 0.211876640 C11 C 0.844353240 0.342172300 0.107473360 C12 C 0.811104800 0.397101580 0.111194450 C13 C 0.759802330 0.495459240 0.070851560 C14 C 0.848764120 0.242533620 0.420214970 C15 C 0.889998150 0.277683070 0.438513940 C16 C 0.905278190 0.313095620 0.544899470 C17 C 0.943606420 0.341584720 0.543167440 C18 C 0.852072670 0.140616730 0.373995400 C19 C 0.835459400 0.060743780 0.426127470 C20 C 0.841884130 -0.026074260 0.370120510 C21 C 0.832252160 0.300887310 0.316560010 C22 C 0.798982200 0.355806490 0.320412980 C23 C 0.788748160 0.403819930 0.216120100 H1 H 0.907084090 0.225008860 0.146510050 H2 H 0.967872480 0.294290860 0.251107410 H3 H 0.898056580 0.041937370 0.132338330 H4 H 0.861581980 0.336998360 0.026631030 H5 H 1.025298840 0.373842360 0.412783850 H6 H 0.878261120 -0.157561610 0.162642440 H7 H 0.801476900 0.463836500 -0.059913730 H8 H 0.831440130 0.247740300 0.501528690 H9 H 0.888049410 0.318278590 0.625740680 H10 H 0.818233030 0.065925320 0.506973850 H11 H 0.781758550 0.360985590 0.401265350 H12 H 0.960455460 0.393328230 0.717112140 H13 H 0.813416970 -0.138076130 0.466969370 H14 H 0.736633020 0.483320720 0.244414010 O1 O 1.031623830 0.429722790 0.640466890 O2 O 0.838495650 -0.268239150 0.311914700 O3 O 0.737648100 0.547933770 0.019607880 N1 N 1.002348540 0.368832410 0.467422860 N2 N 0.864816110 -0.128237390 0.233454010 N3 N 0.792987150 0.452982430 0.025268100 N4 N 0.967425610 0.379327040 0.631325560 N5 N 0.829893380 -0.117742960 0.397357220 N6 N 0.758064340 0.463477130 0.189171330 #END data_T2_01973 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6958 _cell_length_b 14.1778 _cell_length_c 18.9449 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321945570 0.778387860 0.491823980 C2 C 0.345204670 0.716003140 0.554431200 C3 C 0.343249180 0.742171930 0.625215430 C4 C 0.366838360 0.674900610 0.674466820 C5 C 0.399239170 0.591544640 0.774770790 C6 C 0.394955360 0.780711860 0.443072220 C7 C 0.434852150 0.861305260 0.420203990 C8 C 0.500295730 0.848468330 0.375776600 C9 C 0.609928910 0.865572820 0.303189210 C10 C 0.256734600 0.724758110 0.451748490 C11 C 0.180399460 0.758288140 0.436201480 C12 C 0.129581470 0.698374390 0.399103180 C13 C 0.024642250 0.628591950 0.340046020 C14 C 0.367377930 0.612140890 0.453484750 C15 C 0.369924380 0.625548020 0.533570660 C16 C 0.393532450 0.558174120 0.582782500 C17 C 0.391615510 0.584235170 0.653557830 C18 C 0.419675360 0.690256190 0.422211580 C19 C 0.485135960 0.677305450 0.377770760 C20 C 0.525073190 0.757802790 0.354867560 C21 C 0.281454520 0.634302320 0.430887880 C22 C 0.230683130 0.574289460 0.393768420 C23 C 0.154358530 0.607709140 0.378194190 H1 H 0.302745780 0.848647750 0.508029430 H2 H 0.324150180 0.812029710 0.641322660 H3 H 0.415757220 0.931162820 0.436315490 H4 H 0.161309500 0.828145680 0.452317810 H5 H 0.358693940 0.731791800 0.779564280 H6 H 0.551575540 0.982665680 0.347824460 H7 H 0.015747350 0.765702970 0.381584270 H8 H 0.386579920 0.541880000 0.437283720 H9 H 0.412615920 0.488313170 0.566668680 H10 H 0.504223460 0.607444310 0.361661110 H11 H 0.249775820 0.504428350 0.377663240 H12 H 0.430557970 0.468824960 0.718919780 H13 H 0.623438960 0.719699110 0.287178370 H14 H 0.087612040 0.502736730 0.320938370 O1 O 0.410290420 0.570546800 0.835935260 O2 O 0.663621490 0.900053330 0.268866820 O3 O -0.040154640 0.615083400 0.313216810 N1 N 0.372037740 0.677255560 0.747698020 N2 N 0.552463700 0.911918720 0.343862770 N3 N 0.051269180 0.708987400 0.375421850 N4 N 0.410741600 0.535628880 0.715036460 N5 N 0.591167980 0.770291970 0.311201530 N6 N 0.089973250 0.567360430 0.342760560 #END data_T2_01974 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5257 _cell_length_b 16.9694 _cell_length_c 24.3803 _cell_angle_alpha 90.0 _cell_angle_beta 34.7985 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268591770 1.070925030 0.104273080 C2 C 0.282958060 1.027220070 0.147191140 C3 C 0.358543660 1.040722860 0.125218140 C4 C 0.358667510 0.994524060 0.172258670 C5 C 0.391857960 0.935311910 0.228931800 C6 C 0.267719010 1.007737520 0.060218750 C7 C 0.330498350 1.004846980 -0.034908920 C8 C 0.317803360 0.942256400 -0.061033220 C9 C 0.327327270 0.852802380 -0.139381700 C10 C 0.163254620 1.105196700 0.189392360 C11 C 0.138200110 1.184257200 0.202898720 C12 C 0.037652540 1.203638080 0.285437510 C13 C -0.114962780 1.265469920 0.407639380 C14 C 0.134300770 0.964718560 0.227069800 C15 C 0.209890070 0.969433080 0.214004970 C16 C 0.209913760 0.923176360 0.261126400 C17 C 0.285429640 0.936602770 0.239227900 C18 C 0.194650650 0.949950070 0.127032910 C19 C 0.181866970 0.887299230 0.101000800 C20 C 0.244565520 0.884334800 0.005935920 C21 C 0.090186140 1.047409290 0.256206690 C22 C -0.010430360 1.066710020 0.338807520 C23 C -0.035585230 1.145716950 0.352406610 H1 H 0.325348750 1.115809570 0.052375720 H2 H 0.414966870 1.085358280 0.073623000 H3 H 0.386926850 1.049478880 -0.086506200 H4 H 0.194634930 1.228884890 0.151298670 H5 H 0.481976860 1.026282810 0.126468640 H6 H 0.422891910 0.950749810 -0.210720630 H7 H 0.017985080 1.328543110 0.290082300 H8 H 0.077547690 0.919831800 0.278966810 H9 H 0.153475120 0.878552990 0.312733250 H10 H 0.125433530 0.842672370 0.152605540 H11 H -0.066857600 1.022078770 0.390409290 H12 H 0.269557280 0.858287200 0.320706640 H13 H 0.210470950 0.782754820 -0.016482500 H14 H -0.194434840 1.160547150 0.484319390 O1 O 0.430408770 0.918606130 0.241737510 O2 O 0.352796360 0.819403840 -0.201135040 O3 O -0.179018500 1.315610090 0.456640590 N1 N 0.421697380 0.992410680 0.167545760 N2 N 0.366439670 0.921751800 -0.147859750 N3 N -0.012304680 1.275128880 0.320566280 N4 N 0.307293890 0.901933000 0.272157070 N5 N 0.252036600 0.831273740 -0.043248630 N6 N -0.126708050 1.184650910 0.425177730 #END data_T2_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 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.5573 _cell_length_b 9.7946 _cell_length_c 12.4857 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.709208490 0.500167380 0.526535870 C2 C 0.667400550 0.395806730 0.546522870 C3 C 0.671934790 0.254741370 0.537239760 C4 C 0.629307280 0.176983550 0.558987780 C5 C 0.571219770 0.005825700 0.585556340 C6 C 0.689041030 0.598076110 0.441267270 C7 C 0.711772520 0.627118290 0.343448200 C8 C 0.687348480 0.719516370 0.276649470 C9 C 0.662860580 0.862393760 0.139814220 C10 C 0.713811610 0.583684550 0.629596940 C11 C 0.757365700 0.600578880 0.690156310 C12 C 0.753768290 0.680814840 0.781777830 C13 C 0.767716810 0.801239290 0.937324550 C14 C 0.625307990 0.612856110 0.581761410 C15 C 0.621750260 0.457121020 0.576571180 C16 C 0.579075950 0.379462470 0.598362020 C17 C 0.583550850 0.238440310 0.589106010 C18 C 0.643390410 0.659390730 0.471315630 C19 C 0.618912660 0.751840430 0.404571150 C20 C 0.641591920 0.780973250 0.306767450 C21 C 0.668160980 0.644999150 0.659645490 C22 C 0.664506340 0.725300440 0.751278690 C23 C 0.708011980 0.742271530 0.811896040 H1 H 0.744666200 0.452537950 0.503195340 H2 H 0.707193420 0.207394340 0.514042360 H3 H 0.747029140 0.579763440 0.320246800 H4 H 0.792620010 0.553215150 0.666949890 H5 H 0.645691480 -0.036766200 0.539226820 H6 H 0.729591570 0.747434450 0.131153970 H7 H 0.825582110 0.691415840 0.861278500 H8 H 0.589848600 0.660477450 0.605100510 H9 H 0.543822220 0.426821630 0.621577980 H10 H 0.583656970 0.799192000 0.427783130 H11 H 0.629248340 0.772643800 0.774485330 H12 H 0.512979070 0.141483310 0.626581860 H13 H 0.596879660 0.925686850 0.218509390 H14 H 0.692869860 0.869667930 0.948632320 O1 O 0.551776030 -0.105662480 0.591912530 O2 O 0.661976310 0.924345530 0.055941860 O3 O 0.788051440 0.850752920 1.014916620 N1 N 0.620756410 0.036939890 0.557532190 N2 N 0.699231610 0.770455300 0.175819800 N3 N 0.789023050 0.718091440 0.858745620 N4 N 0.549281220 0.132940350 0.604579340 N5 N 0.627756220 0.866455220 0.222866560 N6 N 0.717547630 0.814091440 0.905792740 #END data_T2_01976 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5095 _cell_length_b 30.5871 _cell_length_c 34.4492 _cell_angle_alpha 90.0 _cell_angle_beta 153.7006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471897770 1.382569670 0.597555490 C2 C 0.450102520 1.432424120 0.590459370 C3 C 0.637837520 1.461912760 0.657436600 C4 C 0.580760490 1.506186090 0.637741540 C5 C 0.582299080 1.581445320 0.639240210 C6 C 0.294346550 1.366058650 0.570427390 C7 C 0.351085800 1.339734520 0.620562120 C8 C 0.162977540 1.328179540 0.584015070 C9 C -0.077300660 1.300402350 0.554409710 C10 C 0.373363950 1.367201760 0.526309360 C11 C 0.496578650 1.341854400 0.539352430 C12 C 0.374971720 1.331279860 0.465707050 C13 C 0.257431920 1.305314480 0.367633900 C14 C 0.036297060 1.408857870 0.443330410 C15 C 0.213091630 1.446727480 0.506545270 C16 C 0.155725980 1.491007810 0.486744230 C17 C 0.343198650 1.520522730 0.553632360 C18 C 0.057334110 1.380362130 0.486512800 C19 C -0.131030650 1.368829970 0.449868010 C20 C -0.074584930 1.342516210 0.499905800 C21 C 0.136351440 1.381505270 0.442394680 C22 C 0.014464760 1.370949650 0.368659310 C23 C 0.137410370 1.345616450 0.381598030 H1 H 0.655996350 1.371460990 0.662736260 H2 H 0.820882760 1.450863770 0.722240360 H3 H 0.534134030 1.328688250 0.685368680 H4 H 0.679630250 1.330811210 0.604162350 H5 H 0.899080030 1.544959920 0.751176830 H6 H 0.295210940 1.287660700 0.673510650 H7 H 0.601677820 1.292168490 0.502523590 H8 H -0.147797420 1.419969300 0.378151840 H9 H -0.027319280 1.502052330 0.421933010 H10 H -0.314073010 1.379877140 0.385059530 H11 H -0.168575060 1.381999730 0.303854020 H12 H 0.210053640 1.586542110 0.507225920 H13 H -0.393817290 1.329241950 0.429558880 H14 H -0.087350970 1.333749900 0.258572260 O1 O 0.648743380 1.619047380 0.663291620 O2 O -0.144403840 1.281097630 0.561277780 O3 O 0.258131490 1.287023490 0.336700280 N1 N 0.720697550 1.543564480 0.687862880 N2 N 0.155852590 1.302895600 0.615220070 N3 N 0.442489080 1.307100630 0.455278820 N4 N 0.349606860 1.565959420 0.556477570 N5 N -0.215238080 1.325290780 0.483834930 N6 N 0.071398170 1.329495810 0.323893490 #END data_T2_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 26.8103 _cell_length_b 12.3544 _cell_length_c 14.9109 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846362190 0.072622150 0.340498400 C2 C 0.799135330 0.028116470 0.384700570 C3 C 0.750345910 0.055220750 0.362071420 C4 C 0.712328320 0.005625700 0.410481790 C5 C 0.637456390 -0.052404130 0.468826600 C6 C 0.877483180 0.122235320 0.416020310 C7 C 0.894583580 0.228506110 0.419740450 C8 C 0.922474600 0.258087900 0.494500750 C9 C 0.969242520 0.346173780 0.601464740 C10 C 0.875589870 -0.025822850 0.307189940 C11 C 0.891080060 -0.044066560 0.219395080 C12 C 0.917356180 -0.139032280 0.202617010 C13 C 0.961140990 -0.280813120 0.140638210 C14 C 0.865547940 -0.063851700 0.466878320 C15 C 0.809574430 -0.046139110 0.453463940 C16 C 0.771580270 -0.095825000 0.501945330 C17 C 0.722791650 -0.068802560 0.479405000 C18 C 0.887922300 0.047979380 0.484784230 C19 C 0.915818060 0.077458720 0.559615840 C20 C 0.932937940 0.183659730 0.563424300 C21 C 0.886028980 -0.100078990 0.375953800 C22 C 0.912314450 -0.195112910 0.359269810 C23 C 0.927819510 -0.213460420 0.271540030 H1 H 0.838252110 0.130299970 0.287087960 H2 H 0.742286510 0.112562180 0.308958480 H3 H 0.886520970 0.285850210 0.366631050 H4 H 0.883013830 0.013280980 0.166289920 H5 H 0.640745600 0.060329190 0.363368480 H6 H 0.944500900 0.425224870 0.484794340 H7 H 0.937071400 -0.148786590 0.062910400 H8 H 0.873654790 -0.121528880 0.520290830 H9 H 0.779644890 -0.153180230 0.555045490 H10 H 0.923879570 0.020106160 0.612719500 H11 H 0.920372590 -0.252461830 0.412377910 H12 H 0.671093420 -0.155543110 0.563274090 H13 H 0.974849880 0.209352370 0.684699400 H14 H 0.967420200 -0.364657890 0.262816540 O1 O 0.593220550 -0.063899520 0.482015590 O2 O 0.992188050 0.415362760 0.641495100 O3 O 0.982423710 -0.338567610 0.087377990 N1 N 0.660674980 0.013876900 0.405629920 N2 N 0.944797370 0.355199560 0.519216330 N3 N 0.937861460 -0.181703050 0.124599760 N4 N 0.677019550 -0.102386050 0.513293460 N5 N 0.961141700 0.238936830 0.626880250 N6 N 0.954205820 -0.297966130 0.232263590 #END data_T2_01978 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 15.5792 _cell_length_b 15.5792 _cell_length_c 15.5792 _cell_angle_alpha 83.0384 _cell_angle_beta 83.0384 _cell_angle_gamma 83.0384 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.528215340 0.817815190 0.861379960 C2 C 0.550455160 0.891212180 0.790647680 C3 C 0.628443780 0.928474550 0.775880060 C4 C 0.636008890 0.994795020 0.707959560 C5 C 0.680714500 1.104526910 0.605819650 C6 C 0.444842430 0.852435380 0.914468240 C7 C 0.434006710 0.857096570 1.003841560 C8 C 0.352725380 0.890799150 1.040083350 C9 C 0.233464080 0.940320920 1.130176050 C10 C 0.503655310 0.745120070 0.814353300 C11 C 0.542295650 0.659556330 0.819517480 C12 C 0.510508100 0.603015080 0.771524600 C13 C 0.482595210 0.485985450 0.706150490 C14 C 0.402900880 0.869482340 0.766819100 C15 C 0.482271350 0.919324180 0.739197080 C16 C 0.489748960 0.985658290 0.671222570 C17 C 0.567666620 1.022972370 0.656389280 C18 C 0.376658180 0.880547700 0.863017370 C19 C 0.295310540 0.914281020 0.899182860 C20 C 0.284382870 0.918976780 0.988513120 C21 C 0.435471070 0.773232340 0.762902260 C22 C 0.403600160 0.716740550 0.714859530 C23 C 0.442165950 0.631192310 0.719954440 H1 H 0.581177930 0.795981830 0.901342820 H2 H 0.681102870 0.906754510 0.815613450 H3 H 0.486667590 0.835382930 1.043574230 H4 H 0.594958470 0.637850200 0.859249630 H5 H 0.761644640 1.041618540 0.698205710 H6 H 0.352183350 0.891279030 1.178256390 H7 H 0.580275730 0.475348840 0.790047850 H8 H 0.349940900 0.891320670 0.726854120 H9 H 0.437090590 1.007360870 0.631484060 H10 H 0.242653880 0.935989900 0.859443690 H11 H 0.350945020 0.738456880 0.675120150 H12 H 0.563424140 1.123344630 0.548630830 H13 H 0.153961800 0.973003500 1.028682260 H14 H 0.382053810 0.557074530 0.640474380 O1 O 0.724272860 1.157344110 0.563653840 O2 O 0.186469570 0.959873270 1.194169850 O3 O 0.486061180 0.413581620 0.684275960 N1 N 0.703185360 1.045033150 0.676014780 N2 N 0.320184590 0.904419440 1.125045610 N3 N 0.533519550 0.515359870 0.761944470 N4 N 0.596429220 1.089048390 0.595457870 N5 N 0.213428520 0.948435260 1.044488670 N6 N 0.426763470 0.559375520 0.681387290 #END data_T2_01979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8474 _cell_length_b 13.9875 _cell_length_c 18.1375 _cell_angle_alpha 90.0 _cell_angle_beta 53.4888 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219084650 0.345064550 0.480161160 C2 C 0.068608500 0.354332120 0.576482530 C3 C -0.030565610 0.432264260 0.609928070 C4 C -0.162304610 0.426856610 0.699882930 C5 C -0.391218830 0.453273690 0.841244040 C6 C 0.343727040 0.325938390 0.493304390 C7 C 0.475937230 0.379998420 0.456802780 C8 C 0.575637610 0.350705160 0.476787570 C9 C 0.773853260 0.333034230 0.489006150 C10 C 0.205319330 0.253499060 0.439422720 C11 C 0.221087340 0.246655980 0.357635460 C12 C 0.204304240 0.156447870 0.332328120 C13 C 0.187529980 0.026354010 0.260959280 C14 C 0.161185900 0.196760320 0.580670520 C15 C 0.037105930 0.273639550 0.631169610 C16 C -0.094646370 0.268124920 0.721169090 C17 C -0.193880530 0.345976430 0.754697170 C18 C 0.312224300 0.245245370 0.547991910 C19 C 0.411855520 0.215857430 0.568045120 C20 C 0.544061840 0.269824950 0.531602040 C21 C 0.173816380 0.172805950 0.494110270 C22 C 0.157006280 0.082515950 0.468877160 C23 C 0.172728440 0.075567830 0.387142190 H1 H 0.243550460 0.407743650 0.437685900 H2 H -0.006235310 0.494577750 0.567685930 H3 H 0.500262210 0.442316320 0.414566520 H4 H 0.245406650 0.308979130 0.315405950 H5 H -0.296304230 0.555156120 0.735486530 H6 H 0.770329490 0.445070820 0.413003970 H7 H 0.233515620 0.164314620 0.204244490 H8 H 0.136712820 0.134084660 0.623150960 H9 H -0.118976490 0.205799490 0.763398030 H10 H 0.387520250 0.153536340 0.610279800 H11 H 0.132666090 0.020199930 0.511118460 H12 H -0.387887410 0.320570680 0.894470450 H13 H 0.678748900 0.210484110 0.571986220 H14 H 0.141935680 -0.070271340 0.363227520 O1 O -0.508914390 0.490194250 0.904173140 O2 O 0.892046930 0.345597550 0.480604600 O3 O 0.186958490 -0.023153240 0.206420340 N1 N -0.283044120 0.490240610 0.753772950 N2 N 0.714659330 0.387276360 0.452138330 N3 N 0.212581770 0.124657770 0.256854410 N4 N -0.332368190 0.363899240 0.839397150 N5 N 0.665334890 0.260935290 0.537763060 N6 N 0.163257090 -0.001683530 0.342479100 #END data_T2_01980 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 25.3122 _cell_length_b 25.3122 _cell_length_c 25.3122 _cell_angle_alpha 118.98 _cell_angle_beta 118.98 _cell_angle_gamma 118.98 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488414290 0.832410030 0.639239360 C2 C 0.462503120 0.852529010 0.590840910 C3 C 0.556103810 0.993907710 0.697024870 C4 C 0.512640420 0.987445470 0.628709140 C5 C 0.492242030 1.040053380 0.578797620 C6 C 0.307827000 0.656234900 0.493030280 C7 C 0.271327060 0.632518880 0.516945250 C8 C 0.097740020 0.460923740 0.366343740 C9 C -0.162789220 0.208781900 0.164582630 C10 C 0.528165210 0.808581600 0.621540570 C11 C 0.676968120 0.913008690 0.753533050 C12 C 0.688736110 0.869598010 0.711040700 C13 C 0.770300400 0.854037880 0.708807170 C14 C 0.244553680 0.569348890 0.328766790 C15 C 0.329818330 0.709397070 0.421912480 C16 C 0.286205330 0.702758480 0.353401960 C17 C 0.379647260 0.843980870 0.459388040 C18 C 0.175141200 0.513101970 0.324100660 C19 C 0.001425830 0.341366770 0.173318790 C20 C -0.035253790 0.317458590 0.197022060 C21 C 0.395479520 0.665448740 0.452610950 C22 C 0.407068110 0.621857960 0.409908330 C23 C 0.555743280 0.726133720 0.541719980 H1 H 0.591476100 0.943588500 0.770453420 H2 H 0.658586960 1.104453020 0.827495040 H3 H 0.373806860 0.743065610 0.647413790 H4 H 0.779443660 1.023556730 0.883999510 H5 H 0.674485100 1.219447750 0.816339090 H6 H 0.074806770 0.458414700 0.437126440 H7 H 0.929059580 1.049167340 0.935370440 H8 H 0.141491530 0.458173950 0.197552880 H9 H 0.183741670 0.592220420 0.222942620 H10 H -0.101041180 0.230830010 0.042857800 H11 H 0.304596150 0.511321740 0.279444740 H12 H 0.288750390 0.803341760 0.325238540 H13 H -0.310928190 0.042307160 -0.053974480 H14 H 0.543322680 0.633058650 0.444268340 O1 O 0.517699150 1.108718230 0.597987240 O2 O -0.269933890 0.109149050 0.099918670 O3 O 0.852078830 0.885076430 0.754334820 N1 N 0.578061330 1.103386360 0.697433270 N2 N 0.017125020 0.391529880 0.342720290 N3 N 0.816149640 0.944074510 0.808751200 N4 N 0.370315370 0.879283110 0.432940110 N5 N -0.190621420 0.167426560 0.078226810 N6 N 0.608403390 0.719971240 0.544257700 #END data_T2_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,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 47.5617 _cell_length_b 6.9987 _cell_length_c 24.0836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648825280 0.233150610 0.000106080 C2 C 0.661344290 0.333145730 -0.050673210 C3 C 0.676233700 0.245370460 -0.093384900 C4 C 0.685936720 0.361796150 -0.136103100 C5 C 0.706115240 0.487526040 -0.214938890 C6 C 0.661346960 0.333135440 0.050885420 C7 C 0.676242620 0.245355750 0.093588040 C8 C 0.685948550 0.361776610 0.136304710 C9 C 0.706128410 0.487487960 0.215141830 C10 C 0.617463780 0.281613470 0.000106750 C11 C 0.595461000 0.150513600 0.000089270 C12 C 0.568260070 0.223602480 0.000070570 C13 C 0.520325100 0.269341660 0.000032350 C14 C 0.639587780 0.596459970 0.000109980 C15 C 0.656318110 0.530822680 -0.050671020 C16 C 0.666009820 0.647471740 -0.093380560 C17 C 0.680898840 0.559932650 -0.136100920 C18 C 0.656320800 0.530813710 0.050887630 C19 C 0.666018660 0.647461290 0.093592280 C20 C 0.680910750 0.559913620 0.136306950 C21 C 0.612437570 0.479291850 0.000108890 C22 C 0.585237140 0.552616940 0.000093620 C23 C 0.563222190 0.421738530 0.000072740 H1 H 0.652730000 0.079607200 0.000103030 H2 H 0.680112410 0.092699290 -0.093386350 H3 H 0.680123290 0.092686870 0.093584610 H4 H 0.599344000 -0.002152690 0.000083730 H5 H 0.708189400 0.194042130 -0.196771050 H6 H 0.708198880 0.194004080 0.196971630 H7 H 0.538099040 -0.005704800 0.000026010 H8 H 0.635684410 0.750004970 0.000110320 H9 H 0.662125080 0.800135840 -0.093379000 H10 H 0.662135840 0.800127640 0.093591920 H11 H 0.581356640 0.705286180 0.000091460 H12 H 0.693577580 0.768719070 -0.196764830 H13 H 0.693586610 0.768680790 0.196978810 H14 H 0.523487220 0.568972570 0.000033460 O1 O 0.718649450 0.502249570 -0.258475290 O2 O 0.718658890 0.502196330 0.258682850 O3 O 0.495244900 0.239892450 0.000000790 N1 N 0.701153080 0.322322830 -0.184048630 N2 N 0.701165490 0.322291640 0.184248740 N3 N 0.542057470 0.135487640 0.000047250 N4 N 0.693283510 0.631827930 -0.184045250 N5 N 0.693296060 0.631797090 0.184252020 N6 N 0.534187980 0.444993280 0.000050430 #END data_T2_01982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.7607 _cell_length_b 17.2784 _cell_length_c 16.1827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.026213760 0.715225560 0.530614050 C2 C -0.033478230 0.663014880 0.485833180 C3 C -0.050823010 0.586489740 0.505781460 C4 C -0.107227160 0.548715420 0.457294550 C5 C -0.194264560 0.462070410 0.397673190 C6 C 0.085186070 0.743033420 0.464863050 C7 C 0.167646340 0.733798960 0.467167360 C8 C 0.211067190 0.763338340 0.401037210 C9 C 0.308256680 0.800930060 0.308864090 C10 C -0.020591750 0.786803950 0.557897470 C11 C -0.027100820 0.814354670 0.638432640 C12 C -0.072675840 0.880683010 0.650553080 C13 C -0.139740100 0.986169360 0.702798640 C14 C -0.043274090 0.784202970 0.408867120 C15 C -0.071286600 0.700545700 0.419590610 C16 C -0.127730370 0.662832220 0.371035190 C17 C -0.145123490 0.586333470 0.390898010 C18 C 0.047377510 0.780564400 0.398619970 C19 C 0.090738070 0.810142130 0.332419670 C20 C 0.173170950 0.800956370 0.334640370 C21 C -0.058400440 0.824334970 0.491654420 C22 C -0.104008510 0.890697410 0.503685590 C23 C -0.110572090 0.918301030 0.584156710 H1 H 0.055580320 0.686071430 0.582066510 H2 H -0.021626220 0.557510380 0.556946830 H3 H 0.196842880 0.704814310 0.518329480 H4 H 0.002095730 0.785363870 0.689590850 H5 H -0.123613680 0.431823000 0.500052480 H6 H 0.336446230 0.742056910 0.418751880 H7 H -0.073706670 0.911627480 0.779395640 H8 H -0.072642350 0.813352370 0.357412660 H9 H -0.156933430 0.691823190 0.319881130 H10 H 0.061534830 0.839127910 0.281262380 H11 H -0.133211420 0.919677310 0.452524240 H12 H -0.233528500 0.540930550 0.307475220 H13 H 0.226532030 0.851166120 0.226175170 H14 H -0.183620150 1.020736070 0.586817990 O1 O -0.231865850 0.403835310 0.383081570 O2 O 0.372392880 0.811315300 0.276303530 O3 O -0.166323010 1.034027720 0.749985210 N1 N -0.137988710 0.474016760 0.459890960 N2 N 0.292343910 0.764195350 0.383837610 N3 N -0.091284460 0.922822060 0.721173120 N4 N -0.197185820 0.532779210 0.356174260 N5 N 0.233146810 0.822957390 0.280120560 N6 N -0.150481790 0.981584250 0.617456140 #END data_T2_01983 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.594 _cell_length_b 10.893 _cell_length_c 16.6648 _cell_angle_alpha 90.0 _cell_angle_beta 85.8509 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078850190 0.628977510 0.693230610 C2 C 0.074960010 0.489263880 0.693170970 C3 C 0.066906930 0.416024910 0.760273140 C4 C 0.064524800 0.290187810 0.747589770 C5 C 0.057659060 0.080895050 0.759020060 C6 C 0.114365260 0.655658970 0.654895040 C7 C 0.139457010 0.722354560 0.689809560 C8 C 0.170224810 0.736492580 0.644926570 C9 C 0.224534360 0.785539900 0.596929480 C10 C 0.054118970 0.678051820 0.634536670 C11 C 0.028544530 0.763536810 0.652341740 C12 C 0.008632310 0.796460080 0.590348140 C13 C -0.030593830 0.880171270 0.510772950 C14 C 0.088937170 0.535441940 0.551259110 C15 C 0.080448340 0.438371300 0.615924070 C16 C 0.078070910 0.312502320 0.603142740 C17 C 0.070025860 0.239176870 0.670163300 C18 C 0.119853670 0.604765980 0.577647670 C19 C 0.150621090 0.618830650 0.532677570 C20 C 0.175725990 0.685481460 0.567499980 C21 C 0.059607330 0.627158760 0.557289250 C22 C 0.039708620 0.660013550 0.495210630 C23 C 0.014133340 0.745449320 0.512921810 H1 H 0.074587290 0.668504170 0.753232710 H2 H 0.062665530 0.455337420 0.819928740 H3 H 0.135216650 0.761659120 0.749467670 H4 H 0.024305500 0.802832340 0.712002790 H5 H 0.051897570 0.197232810 0.859746520 H6 H 0.204670990 0.842347630 0.711348910 H7 H -0.028900990 0.928953950 0.632480080 H8 H 0.093200290 0.495907580 0.491259270 H9 H 0.082306770 0.273204500 0.543481660 H10 H 0.154857990 0.579525060 0.473018950 H11 H 0.043946980 0.620699340 0.435554740 H12 H 0.067852950 0.049279960 0.635178160 H13 H 0.220626350 0.694397370 0.486779670 H14 H -0.012945130 0.781003010 0.407911100 O1 O 0.052348560 -0.020598360 0.786710870 O2 O 0.253004790 0.826729630 0.591796420 O3 O -0.053778490 0.940467840 0.488211080 N1 N 0.057127840 0.192760220 0.799841920 N2 N 0.200031670 0.796176460 0.661037470 N3 N -0.018440140 0.877215090 0.587258630 N4 N 0.065720920 0.113077100 0.678895520 N5 N 0.208624880 0.716492670 0.540091210 N6 N -0.009847030 0.797531300 0.466312240 #END data_T2_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 33.7229 _cell_length_b 12.1667 _cell_length_c 18.713 _cell_angle_alpha 90.0 _cell_angle_beta 49.1145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380614640 0.835186860 0.164487240 C2 C 0.437365850 0.801686950 0.112689820 C3 C 0.478447280 0.802899440 0.015260120 C4 C 0.527435140 0.769224280 -0.018174740 C5 C 0.614396960 0.722281330 -0.107828980 C6 C 0.346753150 0.736091260 0.224496570 C7 C 0.311628420 0.682121430 0.221094140 C8 C 0.284390080 0.593261610 0.281715060 C9 C 0.230671350 0.444489200 0.365648680 C10 C 0.367331230 0.925365540 0.234164100 C11 C 0.349530430 1.030558740 0.238864630 C12 C 0.339624830 1.100902390 0.307583780 C13 C 0.317898300 1.245955890 0.406459780 C14 C 0.394662730 0.773138250 0.278380360 C15 C 0.445009330 0.767926330 0.174659330 C16 C 0.493995290 0.734225780 0.141314160 C17 C 0.535096430 0.735385220 0.043938810 C18 C 0.354396710 0.702330270 0.286466430 C19 C 0.327176700 0.613447020 0.347149350 C20 C 0.292051360 0.559422150 0.343828690 C21 C 0.374974830 0.891604670 0.296133980 C22 C 0.365078560 0.961884500 0.364919180 C23 C 0.347286070 1.067063470 0.369697230 H1 H 0.374679170 0.861408650 0.116350380 H2 H 0.472542220 0.828983780 -0.032594630 H3 H 0.305726220 0.708200070 0.173234290 H4 H 0.343631430 1.056630460 0.190998920 H5 H 0.584125600 0.778275920 -0.170083410 H6 H 0.232819970 0.523964020 0.263393360 H7 H 0.312689520 1.257703970 0.300737210 H8 H 0.400601360 0.746913330 0.326512200 H9 H 0.499896870 0.708162890 0.189178050 H10 H 0.333081070 0.587378520 0.395008260 H11 H 0.370985850 0.935808800 0.412772650 H12 H 0.606346560 0.680128610 0.010071090 H13 H 0.255039830 0.425817590 0.443549690 H14 H 0.334909390 1.159555770 0.480893210 O1 O 0.660304760 0.705701660 -0.174489510 O2 O 0.198883540 0.371688420 0.394861620 O3 O 0.303793640 1.335408800 0.443901110 N1 N 0.575836850 0.760486280 -0.109037430 N2 N 0.247236050 0.522596410 0.296421060 N3 N 0.321928780 1.208910950 0.331370970 N4 N 0.587804370 0.707627010 -0.012011050 N5 N 0.259203790 0.469736570 0.393447080 N6 N 0.333896560 1.156051400 0.428397140 #END data_T2_01985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9759 _cell_length_b 14.9461 _cell_length_c 20.7119 _cell_angle_alpha 90.0 _cell_angle_beta 92.3925 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246841820 1.213290860 0.237002800 C2 C 0.258131650 1.294601380 0.281448990 C3 C 0.249032070 1.295010720 0.348047480 C4 C 0.262049990 1.376181820 0.379939030 C5 C 0.276400990 1.490738930 0.453953530 C6 C 0.175117470 1.238781570 0.185528280 C7 C 0.096189410 1.192249960 0.171457090 C8 C 0.039371060 1.226465600 0.122656640 C9 C -0.075152440 1.254357050 0.047749090 C10 C 0.334208020 1.204734480 0.201786900 C11 C 0.389067930 1.129588510 0.201408710 C12 C 0.466072610 1.135185460 0.166309910 C13 C 0.598533960 1.110260890 0.116693100 C14 C 0.286207330 1.356962510 0.175229530 C15 C 0.279550510 1.372773160 0.247837990 C16 C 0.292600880 1.454022690 0.279678380 C17 C 0.283518720 1.454535350 0.346249920 C18 C 0.196536350 1.316953910 0.151917080 C19 C 0.139758700 1.351263690 0.103087370 C20 C 0.060839560 1.304819370 0.088967440 C21 C 0.355627050 1.282906870 0.168175720 C22 C 0.432636780 1.288601340 0.133039340 C23 C 0.487541310 1.213538790 0.132620850 H1 H 0.230204140 1.152573140 0.263111660 H2 H 0.232498060 1.234633540 0.374003110 H3 H 0.079651780 1.131876630 0.197415990 H4 H 0.372525770 1.069219560 0.227371340 H5 H 0.244434130 1.359735620 0.481867470 H6 H -0.077409210 1.143322220 0.109981900 H7 H 0.539352960 1.011413810 0.173114490 H8 H 0.302843560 1.417683630 0.149124220 H9 H 0.309150970 1.514391290 0.253718290 H10 H 0.156305180 1.411636070 0.077130480 H11 H 0.449178510 1.348978070 0.107085820 H12 H 0.306702030 1.586993040 0.384155380 H13 H -0.015140890 1.370578600 0.012268530 H14 H 0.601619900 1.238670730 0.075401170 O1 O 0.278398460 1.532366440 0.504128870 O2 O -0.144316000 1.248115890 0.015676560 O3 O 0.665763640 1.074867810 0.098604390 N1 N 0.258223980 1.399999960 0.444661090 N2 N -0.042829950 1.197577190 0.096810820 N3 N 0.534062810 1.074182950 0.155847290 N4 N 0.291759880 1.522394460 0.392035970 N5 N -0.009294410 1.319972050 0.044185930 N6 N 0.567598660 1.196577850 0.103222360 #END data_T2_01986 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 22.5092 _cell_length_b 9.3911 _cell_length_c 25.2336 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909047130 0.766047990 0.663944370 C2 C 0.953162430 0.665679130 0.636908890 C3 C 1.012457430 0.646995060 0.650910340 C4 C 1.045385080 0.550181440 0.621269880 C5 C 1.117675740 0.405630160 0.585611330 C6 C 0.885187430 0.863991170 0.620432940 C7 C 0.887318800 1.012102810 0.620572860 C8 C 0.863064030 1.082116980 0.577070690 C9 C 0.829817290 1.245445150 0.515835910 C10 C 0.856689260 0.673407130 0.681402510 C11 C 0.834874220 0.661222780 0.732811220 C12 C 0.786671430 0.570894130 0.740590920 C13 C 0.709228780 0.438288650 0.774001660 C14 C 0.862109360 0.627047390 0.586304470 C15 C 0.927623450 0.590048830 0.594664980 C16 C 0.960507850 0.493152810 0.564980570 C17 C 1.019786720 0.474375220 0.578927790 C18 C 0.859648310 0.788360490 0.578188700 C19 C 0.835368770 0.858258760 0.534642170 C20 C 0.837465680 1.006310910 0.534728390 C21 C 0.831150130 0.597776200 0.639158300 C22 C 0.782924470 0.507379890 0.646880960 C23 C 0.761073090 0.495088040 0.698248930 H1 H 0.928886220 0.824792120 0.696756450 H2 H 1.032176910 0.705399130 0.683539290 H3 H 0.907042390 1.070507080 0.653199790 H4 H 0.854602560 0.719627820 0.765435730 H5 H 1.135185980 0.540145230 0.650355560 H6 H 0.871645380 1.308997920 0.586478700 H7 H 0.761259600 0.570027270 0.822827710 H8 H 0.842274010 0.568300840 0.553491200 H9 H 0.940779700 0.434736370 0.532358850 H10 H 0.815644650 0.799842630 0.502018440 H11 H 0.763204870 0.448965010 0.614254680 H12 H 1.060940410 0.320276210 0.527546060 H13 H 0.797398500 1.089129790 0.463669510 H14 H 0.687013140 0.350160510 0.700017920 O1 O 1.164665080 0.346735180 0.577610890 O2 O 0.818515510 1.356572180 0.493715900 O3 O 0.673537090 0.385971430 0.804144890 N1 N 1.104322640 0.506621230 0.624362670 N2 N 0.857818130 1.225794730 0.564609490 N3 N 0.754553750 0.534610550 0.785682900 N4 N 1.064335910 0.388205790 0.558220930 N5 N 0.817831720 1.107379360 0.498467520 N6 N 0.714567250 0.416194760 0.719540970 #END data_T2_01987 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.8805 _cell_length_b 24.8885 _cell_length_c 18.7048 _cell_angle_alpha 90.0 _cell_angle_beta 94.1375 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176005560 0.625674180 0.638408780 C2 C 0.198378270 0.569889950 0.670217220 C3 C 0.127384010 0.527855570 0.672216690 C4 C 0.163101430 0.480011530 0.703608730 C5 C 0.182424370 0.394246610 0.748728510 C6 C 0.204532580 0.665825240 0.698563040 C7 C 0.138709230 0.704474280 0.724411560 C8 C 0.179604510 0.737334180 0.779651310 C9 C 0.208485990 0.800512800 0.868772460 C10 C 0.254957160 0.634250690 0.582186630 C11 C 0.231531550 0.646328370 0.510175640 C12 C 0.314833060 0.652605670 0.467531590 C13 C 0.421979020 0.666720510 0.375998880 C14 C 0.365883110 0.615355690 0.690686660 C15 C 0.301690900 0.564275730 0.698661590 C16 C 0.337535580 0.516435360 0.730076400 C17 C 0.266654240 0.474384220 0.732119200 C18 C 0.307845810 0.660210980 0.727007710 C19 C 0.348862960 0.693053840 0.782271900 C20 C 0.283157440 0.731706910 0.808162040 C21 C 0.358270500 0.628636370 0.610631220 C22 C 0.441684070 0.634908080 0.568035770 C23 C 0.418385660 0.646978400 0.496041960 H1 H 0.095757310 0.630033470 0.616316010 H2 H 0.047598520 0.532192840 0.650241830 H3 H 0.058921240 0.708808960 0.702440700 H4 H 0.151740520 0.650660170 0.488209580 H5 H 0.039732130 0.421526740 0.700267930 H6 H 0.063594840 0.793468000 0.810163190 H7 H 0.259043370 0.670967790 0.359032660 H8 H 0.446129540 0.610993320 0.712781840 H9 H 0.417328440 0.512100440 0.752037240 H10 H 0.428653350 0.688716390 0.804236680 H11 H 0.521471570 0.630568020 0.590005520 H12 H 0.340077520 0.405205190 0.782960110 H13 H 0.363940980 0.777147500 0.892854660 H14 H 0.559389060 0.654647380 0.441725250 O1 O 0.164502650 0.348438140 0.765772790 O2 O 0.195848730 0.836962470 0.910106860 O3 O 0.452555670 0.676059630 0.317576770 N1 N 0.114265990 0.431147040 0.714359540 N2 N 0.136582410 0.779050560 0.817161180 N3 N 0.319402010 0.664482860 0.395187470 N4 N 0.276023820 0.422356750 0.758895140 N5 N 0.298340090 0.770260080 0.861697170 N6 N 0.481159930 0.655692340 0.439723300 #END data_T2_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 30.6417 _cell_length_b 12.0301 _cell_length_c 22.7945 _cell_angle_alpha 90.0 _cell_angle_beta 119.1294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075577390 0.847001820 0.924563540 C2 C 0.127762790 0.897232090 0.965466230 C3 C 0.143213770 1.000000770 0.954197810 C4 C 0.192452480 1.030880500 0.997202730 C5 C 0.268581960 1.119254150 1.052869840 C6 C 0.082884440 0.734204370 0.899579550 C7 C 0.060595450 0.699860660 0.832894230 C8 C 0.072082150 0.593594310 0.820472900 C9 C 0.078533620 0.428862520 0.773851790 C10 C 0.057179840 0.822088070 0.974684610 C11 C 0.013288280 0.861677550 0.971165750 C12 C 0.003169560 0.829370800 1.021928480 C13 C -0.030251960 0.801143190 1.091921440 C14 C 0.135676120 0.719071360 1.021127620 C15 C 0.160462500 0.827624880 1.018006840 C16 C 0.209729420 0.858410620 1.061072450 C17 C 0.225228220 0.961111530 1.049865520 C18 C 0.115584390 0.664596690 0.952120440 C19 C 0.127111880 0.558269200 0.939770020 C20 C 0.104858010 0.523825060 0.873135680 C21 C 0.089879810 0.752480450 1.027225630 C22 C 0.079804350 0.720086710 1.078040850 C23 C 0.035945200 0.759601970 1.074591150 H1 H 0.050179450 0.901070770 0.883753210 H2 H 0.117956050 1.053759060 0.913623030 H3 H 0.035340760 0.753621850 0.792318840 H4 H -0.011962940 0.915441850 0.930589460 H5 H 0.207280410 1.192023900 0.969736780 H6 H 0.033286630 0.559964710 0.714295740 H7 H -0.066297420 0.900807770 1.005494000 H8 H 0.161076750 0.665006550 1.061938400 H9 H 0.234980480 0.804653030 1.101652970 H10 H 0.152365880 0.504514390 0.980349940 H11 H 0.105061740 0.666334430 1.118619730 H12 H 0.302343540 0.989665440 1.122480360 H13 H 0.128348890 0.357604650 0.867039180 H14 H 0.028765240 0.698447180 1.158236900 O1 O 0.301573230 1.187321410 1.069070150 O2 O 0.073039270 0.357148750 0.733566130 O3 O -0.057753810 0.804834870 1.116039360 N1 N 0.219569980 1.125448650 1.000245930 N2 N 0.056824330 0.534235160 0.761309220 N3 N -0.036332400 0.853024960 1.033678870 N4 N 0.270768290 1.016463910 1.082509440 N5 N 0.108022910 0.425250540 0.843572680 N6 N 0.014866170 0.744040370 1.115942530 #END data_T2_01989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.8159 _cell_length_b 22.8681 _cell_length_c 16.6708 _cell_angle_alpha 90.0 _cell_angle_beta 103.1326 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830293540 0.181917140 0.864499720 C2 C 0.731113340 0.129903430 0.841510800 C3 C 0.675505830 0.109634810 0.762099280 C4 C 0.586885070 0.061459730 0.754063870 C5 C 0.437709690 -0.015263890 0.708066200 C6 C 0.759483890 0.223571480 0.914240250 C7 C 0.727717610 0.282082620 0.895992330 C8 C 0.662959070 0.312704460 0.949139890 C9 C 0.557843470 0.381402090 1.016060190 C10 C 0.960169040 0.158325800 0.924610060 C11 C 1.097138450 0.161954230 0.915064800 C12 C 1.201153180 0.137675920 0.976912460 C13 C 1.407522110 0.105047290 1.059887280 C14 C 0.771607120 0.132275280 0.991515800 C15 C 0.699182220 0.102893300 0.910620470 C16 C 0.610553450 0.054692500 0.902677410 C17 C 0.554879740 0.034386760 0.823334200 C18 C 0.727552350 0.196561190 0.983350330 C19 C 0.662764390 0.227139650 1.036571860 C20 C 0.630953310 0.285631540 1.018410320 C21 C 0.928237620 0.131315430 0.993720180 C22 C 1.032185410 0.107011680 1.055643560 C23 C 1.169148020 0.110603020 1.046182660 H1 H 0.855092140 0.202896120 0.810817590 H2 H 0.700181520 0.130493910 0.708728700 H3 H 0.752383160 0.302940730 0.842618260 H4 H 1.121792020 0.182811370 0.861686680 H5 H 0.514820080 0.038561200 0.626195320 H6 H 0.624816280 0.401711350 0.908169220 H7 H 1.402678210 0.148697870 0.948280530 H8 H 0.746801080 0.111294370 1.045194540 H9 H 0.585907340 0.033830960 0.956054480 H10 H 0.638108330 0.206277170 1.089945510 H11 H 1.007517380 0.086148480 1.109013480 H12 H 0.421991180 -0.039961490 0.827107450 H13 H 0.531989750 0.323189330 1.109082620 H14 H 1.309849570 0.070176270 1.149193690 O1 O 0.364167610 -0.050158040 0.663538170 O2 O 0.508655890 0.426817270 1.033897790 O3 O 1.530319900 0.094494790 1.086575210 N1 N 0.514905100 0.030639540 0.685562240 N2 N 0.617775520 0.370322860 0.949310140 N3 N 1.345377120 0.133675270 0.986841920 N4 N 0.464910310 -0.011650600 0.793768070 N5 N 0.567779810 0.328032650 1.057515750 N6 N 1.295381710 0.091384930 1.095047670 #END